Effects of the c-Si/a-SiO 2 interfacial atomic structure on its band alignment: an ab initio study

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zheng, Fan; Pham, Hieu H.; Wang, Lin-Wang

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here in this study, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containingmore » Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2, was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV« less

Effects of the c-Si/a-SiO 2 interfacial atomic structure on its band alignment: an ab initio study

DOE PAGES

Zheng, Fan; Pham, Hieu H.; Wang, Lin-Wang

2017-11-13

The crystalline-Si/amorphous-SiO 2 (c-Si/a-SiO 2) interface is an important system used in many applications, ranging from transistors to solar cells. The transition region of the c-Si/a-SiO 2 interface plays a critical role in determining the band alignment between the two regions. However, the question of how this interface band offset is affected by the transition region thickness and its local atomic arrangement is yet to be fully investigated. Here in this study, by controlling the parameters of the classical Monte Carlo bond switching algorithm, we have generated the atomic structures of the interfaces with various thicknesses, as well as containingmore » Si at different oxidation states. A hybrid functional method, as shown by our calculations to reproduce the GW and experimental results for bulk Si and SiO 2, was used to calculate the electronic structure of the heterojunction. This allowed us to study the correlation between the interface band characterization and its atomic structures. We found that although the systems with different thicknesses showed quite different atomic structures near the transition region, the calculated band offset tended to be the same, unaffected by the details of the interfacial structure. Our band offset calculation agrees well with the experimental measurements. This robustness of the interfacial electronic structure to its interfacial atomic details could be another reason for the success of the c-Si/a-SiO 2 interface in Si-based electronic applications. Nevertheless, when a reactive force field is used to generate the a-SiO 2 and c-Si/a-SiO 2 interfaces, the band offset significantly deviates from the experimental values by about 1 eV« less

Interface energy band alignment at the all-transparent p-n heterojunction based on NiO and BaSnO3

NASA Astrophysics Data System (ADS)

Zhang, Jiaye; Han, Shaobo; Luo, Weihuang; Xiang, Shuhuai; Zou, Jianli; Oropeza, Freddy E.; Gu, Meng; Zhang, Kelvin H. L.

2018-04-01

Transparent oxide semiconductors hold great promise for many optoelectronic devices such as transparent electronics, UV-emitting devices, and photodetectors. A p-n heterojunction is the most ubiquitous building block to realize these devices. In this work, we report the fabrication and characterization of the interface properties of a transparent heterojunction consisting of p-type NiO and n-type perovskite BaSnO3. We show that high-quality NiO thin films can be epitaxially grown on BaSnO3 with sharp interfaces because of a small lattice mismatch (˜1.3%). The diode fabricated from this heterojunction exhibits rectifying behavior with a ratio of 500. X-ray photoelectron spectroscopy reveals a type II or "staggered" band alignment with valence and conduction band offsets of 1.44 eV and 1.86 eV, respectively. Moreover, a large upward band bending potential of 0.90 eV for BaSnO3 and a downward band bending potential of 0.15 eV for NiO were observed in the interface region. Such electronic properties have important implication for optoelectronic applications as the large built-in potential provides favorable energetics for photo-generated electron-hole separation/migration.

Connecting Interface Structure to Energy Level Alignment at Aqueous Semiconductor Interfaces

NASA Astrophysics Data System (ADS)

Hybertsen, Mark

Understanding structure-function relationships at aqueous semiconductor interfaces presents fundamental challenges, including the discovery of the key interface structure motifs themselves. Important examples include the alignment of electrochemical redox levels with the semiconductor band edges and the identification of catalytic active sites. We have developed a multistep approach, initially demonstrated for GaN, ZnO and their alloys, motivated by measured high efficiency for photocatalytic water oxidation. The interface structure is simulated using ab initio molecular dynamics (AIMD). The calculated, average interface dipole is combined with the GW approach from many-body perturbation theory to calculate the energy level alignment between the semiconductor band edges and the centroid of the occupied 1b1 energy level of water and thus, the electrochemical levels. Cluster models are used to study reaction pathways. The emergent interface motif is the full (GaN) or partial (ZnO) dissociated interface water layer. Here I will focus on the aqueous interfaces to the stable TiO2 anatase (101) and rutile (110) facets. The AIMD calculations reveal interface water dissociation and reassociation processes through distinct pathways: one direct at the interface and the other via a spectator water molecule from the hydration layer. Comparisons between the two interfaces shows that the energy landscape for these pathways depends on the local hydrogen bonding patterns and the interplay with the interface template. Combined results from different initial conditions and AIMD temperatures demonstrate a partially dissociated interface water layer in both cases. Specifically for rutile, structure and the GW-based analysis of the interface energy level alignment agree with experiment. Finally, hole localization at different interface structure motifs will be discussed. Work performed in collaboration with J. Lyons, N. Kharche, M. Ertem and J. Muckerman, done in part at the CFN, which is a U.S. DOE Office of Science Facility, at BNL under Contract No. DE-SC0012704 and with resources from NERSC under Contract No. DE-AC02-05CH11231.

Band alignment at the CdS/FeS2 interface based on the first-principles calculation

NASA Astrophysics Data System (ADS)

Ichimura, Masaya; Kawai, Shoichi

2015-03-01

FeS2 is potentially well-suited for the absorber layer of a thin-film solar cell. Since it usually has p-type conductivity, a pn heterojunction cell can be fabricated by combining it with an n-type material. In this work, the band alignment in the heterostructure based on FeS2 is investigated on the basis of the first-principles calculation. CdS, the most popular buffer-layer material for thin-film solar cells, is selected as the partner in the heterostructure. The results indicate that there is a large conduction band offset (0.65 eV) at the interface, which will hinder the flow of photogenerated electrons from FeS2 to CdS. Thus an n-type material with the conduction band minimum positioned lower than that of CdS will be preferable as the partner in the heterostructure.

Accessing the band alignment in high efficiency Cu(In,Ga)(Se,S)2 (CIGSSe) solar cells with an InxSy:Na buffer based on temperature dependent measurements and simulations

NASA Astrophysics Data System (ADS)

Schoneberg, Johannes; Ohland, Jörg; Eraerds, Patrick; Dalibor, Thomas; Parisi, Jürgen; Richter, Michael

2018-04-01

We present a one-dimensional simulation model for high efficiency Cu(In,Ga)(Se,S)2 solar cells with a novel band alignment at the hetero-junction. The simulation study is based on new findings about the doping concentration of the InxSy:Na buffer and i-ZnO layers as well as comprehensive solar cell characterization by means of capacitance, current voltage, and external quantum efficiency measurements. The simulation results show good agreement with the experimental data over a broad temperature range, suggesting the simulation model with an interface-near region (INR) of approximately 100 nm around the buffer/absorber interface that is of great importance for the solar cell performance. The INR exhibits an inhomogeneous doping and defect density profile as well as interface traps at the i-layer/buffer and buffer/absorber interfaces. These crucial parameters could be accessed via their opposing behavior on the simulative reconstruction of different measurement characteristics. In this work, we emphasize the necessity to reconstruct the results of a set of experimental methods by means of simulation to find the most appropriate model for the solar cell. Lowly doped buffer and intrinsic window layers in combination with a high space charge at the front of the absorber lead to a novel band alignment in the simulated band structure of the solar cell. The presented insights may guide the strategy of further solar cell optimization including (alkali-) post deposition treatments.

High temperature and low pressure chemical vapor deposition of silicon nitride on AlGaN: Band offsets and passivation studies

DOE Office of Scientific and Technical Information (OSTI.GOV)

Reddy, Pramod; Washiyama, Shun; Kaess, Felix

2016-04-14

In this work, we employed X-ray photoelectron spectroscopy to determine the band offsets and interface Fermi level at the heterojunction formed by stoichiometric silicon nitride deposited on Al{sub x}Ga{sub 1-x}N (of varying Al composition “x”) via low pressure chemical vapor deposition. Silicon nitride is found to form a type II staggered band alignment with AlGaN for all Al compositions (0 ≤ x ≤ 1) and present an electron barrier into AlGaN even at higher Al compositions, where E{sub g}(AlGaN) > E{sub g}(Si{sub 3}N{sub 4}). Further, no band bending is observed in AlGaN for x ≤ 0.6 and a reduced band bending (by ∼1 eV in comparison to that atmore » free surface) is observed for x > 0.6. The Fermi level in silicon nitride is found to be at 3 eV with respect to its valence band, which is likely due to silicon (≡Si{sup 0/−1}) dangling bonds. The presence of band bending for x > 0.6 is seen as a likely consequence of Fermi level alignment at Si{sub 3}N{sub 4}/AlGaN hetero-interface and not due to interface states. Photoelectron spectroscopy results are corroborated by current-voltage-temperature and capacitance-voltage measurements. A shift in the interface Fermi level (before band bending at equilibrium) from the conduction band in Si{sub 3}N{sub 4}/n-GaN to the valence band in Si{sub 3}N{sub 4}/p-GaN is observed, which strongly indicates a reduction in mid-gap interface states. Hence, stoichiometric silicon nitride is found to be a feasible passivation and dielectric insulation material for AlGaN at any composition.« less

Electronic Reconstruction at the Isopolar LaTiO3/LaFeO3 Interface: An X-Ray Photoemission and Density-Functional Theory Study

NASA Astrophysics Data System (ADS)

Kleibeuker, J. E.; Zhong, Z.; Nishikawa, H.; Gabel, J.; Müller, A.; Pfaff, F.; Sing, M.; Held, K.; Claessen, R.; Koster, G.; Rijnders, G.

2014-12-01

We report the formation of a nonmagnetic band insulator at the isopolar interface between the antiferromagnetic Mott-Hubbard insulator LaTiO3 and the antiferromagnetic charge transfer insulator LaFeO3. By density-functional theory calculations, we find that the formation of this interface state is driven by the combination of O band alignment and crystal field splitting energy of the t2 g and eg bands. As a result of these two driving forces, the Fe 3 d bands rearrange and electrons are transferred from Ti to Fe. This picture is supported by x-ray photoelectron spectroscopy, which confirms the rearrangement of the Fe 3 d bands and reveals an unprecedented charge transfer up to 1.2 ±0.2 e-/interface unit cell in our LaTiO3/LaFeO3 heterostructures.

The influence of Si in Ni on the interface modification and the band alignment between Ni and alumina

NASA Astrophysics Data System (ADS)

Yoshitake, Michiko; Nemšák, Slavomír; Skála, Tomáš; Tsud, Nataliya; Matolín, Vladimír; Prince, Kevin C.

2018-06-01

The influence of a small amount of Si in a Ni single crystal on the interface formation between aluminum oxide and Ni has been investigated. The interface was formed by in-situ growth of the oxide by simultaneous supply of Al and oxygen onto Ni(1 1 1) in an ultrahigh vacuum chamber equipped with XPS apparatus. The oxide growth and the interface formation were compared between Si-containing Ni(1 1 1) and pure Ni(1 1 1). It was revealed that Si segregated on the surface of Ni and oxidized, forming an epitaxial thin alumino-silicate film. Valence band spectra demonstrated that the band offset between the oxide and Ni (energy level difference between the valence band top and the Fermi level) is different due to the oxidized Si segregation at the interface.

Band alignments at Ga2O3 heterojunction interfaces with Si and Ge

NASA Astrophysics Data System (ADS)

Gibbon, J. T.; Jones, L.; Roberts, J. W.; Althobaiti, M.; Chalker, P. R.; Mitrovic, Ivona Z.; Dhanak, V. R.

2018-06-01

Amorphous Ga2O3 thin films were deposited on p-type (111) and (100) surfaces of silicon and (100) germanium by atomic layer deposition (ALD). X-ray photoelectron spectroscopy (XPS) was used to investigate the band alignments at the interfaces using the Kraut Method. The valence band offsets were determined to be 3.49± 0.08 eV and 3.47± 0.08 eV with Si(111) and Si(100) respectively and 3.51eV± 0.08 eV with Ge(100). Inverse photoemission spectroscopy (IPES) was used to investigate the conduction band of a thick Ga2O3 film and the band gap of the film was determined to be 4.63±0.14 eV. The conduction band offsets were found to be 0.03 eV and 0.05eV with Si(111) and Si(100) respectively, and 0.45eV with Ge(100). The results indicate that the heterojunctions of Ga2O3 with Si(100), Si(111) and Ge(100) are all type I heterojunctions.

Hybridization-controlled charge transfer and induced magnetism at correlated oxide interfaces

PubMed Central

Grisolia, M.N.; Arora, A.; Valencia, S.; Varela, M.; Abrudan, R.; Weschke, E.; Schierle, E.; Rault, J.E.; Rueff, J.-P.; Barthélémy, A.; Santamaria, J.; Bibes, M.

2015-01-01

At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed valence has led to the discovery of novel two-dimensional states between simple band insulators such as LaAlO3 and SrTiO3. However, many oxides have a more complex electronic structure, with charge, orbital and/or spin orders arising from strong Coulomb interactions between transition metal and oxygen ions. Such electronic correlations offer a rich playground to engineer functional interfaces but their compatibility with the classical band alignment picture remains an open question. Here we show that beyond differences in electron affinities and polar effects, a key parameter determining charge transfer at correlated oxide interfaces is the energy required to alter the covalence of the metal-oxygen bond. Using the perovskite nickelate (RNiO3) family as a template, we probe charge reconstruction at interfaces with gadolinium titanate GdTiO3. X-ray absorption spectroscopy shows that the charge transfer is thwarted by hybridization effects tuned by the rare-earth (R) size. Charge transfer results in an induced ferromagnetic-like state in the nickelate, exemplifying the potential of correlated interfaces to design novel phases. Further, our work clarifies strategies to engineer two-dimensional systems through the control of both doping and covalence. PMID:27158255

Hybridization-controlled charge transfer and induced magnetism at correlated oxide interfaces

NASA Astrophysics Data System (ADS)

Grisolia, M. N.; Varignon, J.; Sanchez-Santolino, G.; Arora, A.; Valencia, S.; Varela, M.; Abrudan, R.; Weschke, E.; Schierle, E.; Rault, J. E.; Rueff, J.-P.; Barthélémy, A.; Santamaria, J.; Bibes, M.

2016-05-01

At interfaces between conventional materials, band bending and alignment are classically controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed valence has led to the discovery of novel two-dimensional states between simple band insulators such as LaAlO3 and SrTiO3. However, many oxides have a more complex electronic structure, with charge, orbital and/or spin orders arising from strong Coulomb interactions at and between transition metal and oxygen ions. Such electronic correlations offer a rich playground to engineer functional interfaces but their compatibility with the classical band alignment picture remains an open question. Here we show that beyond differences in electron affinities and polar effects, a key parameter determining charge transfer at correlated oxide interfaces is the energy required to alter the covalence of the metal-oxygen bond. Using the perovskite nickelate (RNiO3) family as a template, we probe charge reconstruction at interfaces with gadolinium titanate GdTiO3. X-ray absorption spectroscopy shows that the charge transfer is thwarted by hybridization effects tuned by the rare-earth (R) size. Charge transfer results in an induced ferromagnetic-like state in the nickelate, exemplifying the potential of correlated interfaces to design novel phases. Further, our work clarifies strategies to engineer two-dimensional systems through the control of both doping and covalence.

Band-Gap Engineering at a Semiconductor-Crystalline Oxide Interface

DOE PAGES

Jahangir-Moghadam, Mohammadreza; Ahmadi-Majlan, Kamyar; Shen, Xuan; ...

2015-02-09

The epitaxial growth of crystalline oxides on semiconductors provides a pathway to introduce new functionalities to semiconductor devices. Key to integrating the functionalities of oxides onto semiconductors is controlling the band alignment at interfaces between the two materials. Here we apply principles of band gap engineering traditionally used at heterojunctions between conventional semiconductors to control the band offset between a single crystalline oxide and a semiconductor. Reactive molecular beam epitaxy is used to realize atomically abrupt and structurally coherent interfaces between SrZr xTi 1-xO₃ and Ge, in which the band gap of the former is enhanced with Zr content x.more » We present structural and electrical characterization of SrZr xTi 1-xO₃-Ge heterojunctions and demonstrate a type-I band offset can be achieved. These results demonstrate that band gap engineering can be exploited to realize functional semiconductor crystalline oxide heterojunctions.« less

Band alignment at the Cu2ZnSn(SxSe1-x)4/CdS interface

NASA Astrophysics Data System (ADS)

Haight, Richard; Barkhouse, Aaron; Gunawan, Oki; Shin, Byungha; Copel, Matt; Hopstaken, Marinus; Mitzi, David B.

2011-06-01

Energy band alignments between CdS and Cu2ZnSn(SxSe1-x)4 (CZTSSe) grown via solution-based and vacuum-based deposition routes were studied as a function of the [S]/[S+Se] ratio with femtosecond laser ultraviolet photoelectron spectroscopy, photoluminescence, medium energy ion scattering, and secondary ion mass spectrometry. Band bending in the underlying CZTSSe layer was measured via pump/probe photovoltage shifts of the photoelectron spectra and offsets were determined with photoemission under flat band conditions. Increasing the S content of the CZTSSe films produces a valence edge shift to higher binding energy and increases the CZTSSe band gap. In all cases, the CdS conduction band offsets were spikes.

Built-In Potential in Fe 2 O 3 -Cr 2 O 3 Superlattices for Improved Photoexcited Carrier Separation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kaspar, Tiffany C.; Schreiber, Daniel K.; Spurgeon, Steven R.

2015-12-17

We demonstrate that the different surface terminations exhibited by α-Fe2O3 (hematite) and α-Cr2O3 (eskolaite) in superlattices (SL) of these materials, synthesized with exquisite control by molecular beam epitaxy, determine the heterojunction interface structure and result in controllable, non-commutative band offset values. Precise atomic control of the interface structure allowed us to vary the valence band offset from 0.35 eV to 0.79 eV. This controllable band alignment can be harnessed to generate a built-in potential in Fe2O3-Cr2O3 SLs. For instance, in a 2.5-period SL, a built-in potential of 0.8 eV was realized as measured by x-ray photoelectron spectroscopy of Ti dopantsmore » as probe species. The high quality of the SL structure was confirmed by atom probe tomography and scanning transmission electron microscopy. Enhanced photocurrents were measured for a thick Fe2O3 epitaxial film capped with an (Fe2O3)3-(Cr2O3)3 SL; this enhancement was attributed to efficient electron-hole separation in the SL as a result of the band alignment. The Fe-O-Cr bonds at the SL interfaces also red-shifted the onset of photoconductivity to ~1.6 eV. Exploiting the band alignment and photoabsorption properties of Fe2O3-Cr2O3 SLs has the potential to increase the efficiency of hematite-based photoelectrochemical water splitting.« less

Valence-band offsets of CoTiSb/In0.53Ga0.47As and CoTiSb/In0.52Al0.48As heterojunctions

NASA Astrophysics Data System (ADS)

Harrington, S. D.; Sharan, A.; Rice, A. D.; Logan, J. A.; McFadden, A. P.; Pendharkar, M.; Pennachio, D. J.; Wilson, N. S.; Gui, Z.; Janotti, A.; Palmstrøm, C. J.

2017-08-01

The valence-band offsets, ΔEv, between semiconducting half-Heusler compound CoTiSb and lattice-matched III-V In0.53Ga0.47As and In0.52Al0.48As heterojunction interfaces have been measured using X-ray photoemission spectroscopy (XPS). These interfaces were formed using molecular beam epitaxy and transferred in situ for XPS measurements. Valence-band offsets of 0.30 eV and 0.58 eV were measured for CoTiSb/In0.53Ga0.47As and CoTiSb/In0.52Al0.48As, respectively. By combining these measurements with previously reported XPS ΔEv (In0.53Ga0.47As/In0.52Al0.48As) data, the results suggest that band offset transitivity is satisfied. In addition, the film growth order of the interface between CoTiSb and In0.53Ga0.47As is explored and does not seem to affect the band offsets. Finally, the band alignments of CoTiSb with GaAs, AlAs, and InAs are calculated using the density function theory with the HSE06 hybrid functional and applied to predict the band alignment of CoTiSb with In0.53Ga0.47As and In0.52Al0.48As. Good agreement is found between the calculated valence-band offsets and those determined from XPS.

First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces.

PubMed

Kharche, Neerav; Muckerman, James T; Hybertsen, Mark S

2014-10-24

A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The  GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1b1 energy level in water. The application to the specific cases of nonpolar (101¯0) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation and the dynamical fluctuations in the interface Zn-O and O-H bond orientations. These effects contribute up to 0.5 eV.

Band alignment at β-(AlxGa1-x)2O3/β-Ga2O3 (100) interface fabricated by pulsed-laser deposition

NASA Astrophysics Data System (ADS)

Wakabayashi, Ryo; Hattori, Mai; Yoshimatsu, Kohei; Horiba, Koji; Kumigashira, Hiroshi; Ohtomo, Akira

2018-06-01

High-quality β-(AlxGa1-x)2O3 (x = 0-0.37) films were epitaxially grown on β-Ga2O3 (100) substrates by oxygen-radical-assisted pulsed-laser deposition with repeating alternate ablation of single crystals of β-Ga2O3 and α-Al2O3. The bandgap was tuned from 4.55 ± 0.01 eV (x = 0) to 5.20 ± 0.02 eV (x = 0.37), where bowing behavior was observed. The band alignment at the β-(AlxGa1-x)2O3/β-Ga2O3 interfaces was found to be type-I with conduction- and valence-band offsets of 0.52 ± 0.08 eV (0.37 ± 0.08 eV) and 0.13 ± 0.07 eV (0.02 ± 0.07 eV) for x = 0.37 (0.27), respectively. The large conduction-band offsets are ascribed to the dominant contribution of the cation-site substitution to the conduction band.

Hole localization, water dissociation mechanisms, and band alignment at aqueous-titania interfaces

NASA Astrophysics Data System (ADS)

Lyons, John L.

Photocatalytic water splitting is a promising method for generating clean energy, but materials that can efficiently act as photocatalysts are scarce. This is in part due to the fact that exposure to water can strongly alter semiconductor surfaces and therefore photocatalyst performance. Many materials are not stable in aqueous environments; in other cases, local changes in structure may occur, affecting energy-level alignment. Even in the simplest case, dynamic fluctuations modify the organization of interface water. Accounting for such effects requires knowledge of the dominant local structural motifs and also accurate semiconductor band-edge positions, making quantitative prediction of energy-level alignments computationally challenging. Here we employ a combined theoretical approach to study the structure, energy alignment, and hole localization at aqueous-titania interfaces. We calculate the explicit aqueous-semiconductor interface using ab initio molecular dynamics, which provides the fluctuating atomic structure, the extent of water dissociation, and the resulting electrostatic potential. For both anatase and rutile TiO2 we observe spontaneous water dissociation and re-association events that occur via distinct mechanisms. We also find a higher-density water layer occurring on anatase. In both cases, we find that the second monolayer of water plays a crucial role in controlling the extent of water dissociation. Using hybrid functional calculations, we then investigate the propensity for dissociated waters to stabilize photo-excited carriers, and compare the results of rutile and anatase aqueous interfaces. Finally, we use the GW approach from many-body perturbation theory to obtain the position of semiconductor band edges relative to the occupied 1b1 level and thus the redox levels of water, and examine how local structural modifications affect these offsets. This work was performed in collaboration with N. Kharche, M. Z. Ertem, J. T. Muckerman, and M. S. Hybertsen. It made use of resources at the Center for Functional Nanomaterials, which is a U.S. DOE Office of Science Facility, at Brookhaven National Lab.

Band-Bending of Ga-Polar GaN Interfaced with Al2O3 through Ultraviolet/Ozone Treatment.

PubMed

Kim, Kwangeun; Ryu, Jae Ha; Kim, Jisoo; Cho, Sang June; Liu, Dong; Park, Jeongpil; Lee, In-Kyu; Moody, Baxter; Zhou, Weidong; Albrecht, John; Ma, Zhenqiang

2017-05-24

Understanding the band bending at the interface of GaN/dielectric under different surface treatment conditions is critically important for device design, device performance, and device reliability. The effects of ultraviolet/ozone (UV/O 3 ) treatment of the GaN surface on the energy band bending of atomic-layer-deposition (ALD) Al 2 O 3 coated Ga-polar GaN were studied. The UV/O 3 treatment and post-ALD anneal can be used to effectively vary the band bending, the valence band offset, conduction band offset, and the interface dipole at the Al 2 O 3 /GaN interfaces. The UV/O 3 treatment increases the surface energy of the Ga-polar GaN, improves the uniformity of Al 2 O 3 deposition, and changes the amount of trapped charges in the ALD layer. The positively charged surface states formed by the UV/O 3 treatment-induced surface factors externally screen the effect of polarization charges in the GaN, in effect, determining the eventual energy band bending at the Al 2 O 3 /GaN interfaces. An optimal UV/O 3 treatment condition also exists for realizing the "best" interface conditions. The study of UV/O 3 treatment effect on the band alignments at the dielectric/III-nitride interfaces will be valuable for applications of transistors, light-emitting diodes, and photovoltaics.

Interface Structure, Band Alignment, and Built-In Potentials at LaFeO 3 / n - SrTiO 3 Heterojunctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Comes, Ryan; Chambers, Scott

We demonstrate that LaFeO 3/n-SrTiO 3(001) heterojunctions engineered to have opposite interface polarities exhibit very similar band offsets and built-in potentials within the LaFeO 3 layer of the same sign. However, heterojunctions with the TiO20-LaO+ interface structure attract electronic charge from the n-STO substrate, whereas those with the SrO0-FeO2-1 interface structure do not. These results suggest that the latter would more effectively facilitate photogenerated electron-hole pair separation than the former, an important result for photoelectrochemical water splitting

Electronic properties of MoS2 / MoOx interfaces: Implications in Tunnel Field Effect Transistors and Hole Contacts

DOE PAGES

Santosh, K. C.; Longo, Roberto; Addou, Rafik; ...

2016-09-26

In an electronic device based on two dimensional (2D) transitional metal dichalcogenides (TMDs), finding a low resistance metal contact is critical in order to achieve the desired performance. However, due to the unusual Fermi level pinning in metal/2D TMD interface, the performance is limited. Here, we investigate the electronic properties of TMDs and transition metal oxide (TMO) interfaces (MoS 2/MoO 3) using density functional theory (DFT). Our results demonstrate that, due to the large work function of MoO 3 and the relative band alignment with MoS 2, together with small energy gap, the MoS 2/MoO 3 interface is a goodmore » candidate for a tunnel field effect (TFET)-type device. Moreover, if the interface is not stoichiometric because of the presence of oxygen vacancies in MoO 3, the heterostructure is more suitable for p-type (hole) contacts, exhibiting an Ohmic electrical behavior as experimentally demonstrated for different TMO/TMD interfaces. Our results reveal that the defect state induced by an oxygen vacancy in the MoO3 aligns with the valance band of MoS 2, showing an insignificant impact on the band gap of the TMD. This result highlights the role of oxygen vacancies in oxides on facilitating appropriate contacts at the MoS 2 and MoO x (x < 3) interface, which consistently explains the available experimental observations.« less

Electronic properties of MoS2/MoOx interfaces: Implications in Tunnel Field Effect Transistors and Hole Contacts

PubMed Central

K. C., Santosh; Longo, Roberto C.; Addou, Rafik; Wallace, Robert M.; Cho, Kyeongjae

2016-01-01

In an electronic device based on two dimensional (2D) transitional metal dichalcogenides (TMDs), finding a low resistance metal contact is critical in order to achieve the desired performance. However, due to the unusual Fermi level pinning in metal/2D TMD interface, the performance is limited. Here, we investigate the electronic properties of TMDs and transition metal oxide (TMO) interfaces (MoS2/MoO3) using density functional theory (DFT). Our results demonstrate that, due to the large work function of MoO3 and the relative band alignment with MoS2, together with small energy gap, the MoS2/MoO3 interface is a good candidate for a tunnel field effect (TFET)-type device. Moreover, if the interface is not stoichiometric because of the presence of oxygen vacancies in MoO3, the heterostructure is more suitable for p-type (hole) contacts, exhibiting an Ohmic electrical behavior as experimentally demonstrated for different TMO/TMD interfaces. Our results reveal that the defect state induced by an oxygen vacancy in the MoO3 aligns with the valance band of MoS2, showing an insignificant impact on the band gap of the TMD. This result highlights the role of oxygen vacancies in oxides on facilitating appropriate contacts at the MoS2 and MoOx (x < 3) interface, which consistently explains the available experimental observations. PMID:27666523

Evaluating the use of electronegativity in band alignment models through the experimental slope parameter of lanthanum aluminate heterostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Z. Q.; Chim, W. K.; Chiam, S. Y

2011-11-01

In this work, photoelectron spectroscopy is used to characterize the band alignment of lanthanum aluminate heterostructures which possess a wide range of potential applications. It is found that our experimental slope parameter agrees with theory using the metal-induced gap states model while the interface induced gap states (IFIGS) model yields unsatisfactory results. We show that this discrepancy can be attributed to the correlation between the dielectric work function and the electronegativity in the IFIGS model. It is found that the original trend, as established largely by metals, may not be accurate for larger band gap materials. By using a newmore » correlation, our experimental data shows good agreement of the slope parameter using the IFIGS model. This correlation, therefore, plays a crucial role in heterostructures involving wider bandgap materials for accurate band alignment prediction using the IFIGS model.« less

Microstructure and conductance-slope of InAs/GaSb tunnel diodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Iutzi, Ryan M., E-mail: iutzi@mit.edu; Fitzgerald, Eugene A.

2014-06-21

InAs/GaSb and similar materials systems have generated great interest as a heterojunction for tunnel field effect transistors (TFETs) due to favorable band alignment. However, little is currently understood about how such TFETs are affected by materials defects and nonidealities. We present measurements of the conductance slope for various InAs/GaSb heterojunctions via two-terminal electrical measurements, which removes three-terminal parasitics and enables direct study on the effect of microstructure on tunnelling. Using this, we can predict how subthreshold swings in TFETs can depend on microstructure. We also demonstrate growth and electrical characterization for structures grown by metalorganic chemical vapor deposition (MOCVD)—a generallymore » more scalable process compared with molecular beam epitaxy (MBE). We determine that misfit dislocations and point defects near the interface can lead to energy states in the band-gap and local band bending that result in trap-assisted leakage routes and nonuniform band alignment across the junction area that lower the steepness of the conductance slope. Despite the small lattice mismatch, misfit dislocations still form in InAs on GaSb due to relaxation as a result of large strain from intermixed compositions. This can be circumvented by growing GaSb on InAs, straining the GaSb underlayer, or lowering the InAs growth temperature in the region of the interface. The conductance slope can also be improved by annealing the samples at higher temperatures, which we believe acts to annihilate point defects and average out major fluctuations in band alignment across the interface. Using a combination of these techniques, we can greatly improve the steepness of the conductance slope which could result in steeper subthreshold swings in TFETs in the future.« less

First-principles approach to calculating energy level alignment at aqueous semiconductor interfaces

DOE PAGES

Kharche, Neerav; Muckerman, James T.; Hybertsen, Mark S.

2014-10-21

A first-principles approach is demonstrated for calculating the relationship between an aqueous semiconductor interface structure and energy level alignment. The physical interface structure is sampled using density functional theory based molecular dynamics, yielding the interface electrostatic dipole. The GW approach from many-body perturbation theory is used to place the electronic band edge energies of the semiconductor relative to the occupied 1 b₁ energy level in water. The application to the specific cases of nonpolar (101¯0 ) facets of GaN and ZnO reveals a significant role for the structural motifs at the interface, including the degree of interface water dissociation andmore » the dynamical fluctuations in the interface Zn-O and O-H bond orientations. As a result, these effects contribute up to 0.5 eV.« less

Valence-band offsets of CoTiSb/In 0.53Ga 0.47As and CoTiSb/In 0.52Al 0.48As heterojunctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Harrington, S. D.; Sharan, A.; Rice, A. D.

2017-08-11

The valence-band offsets, ΔE v, between semiconducting half-Heusler compound CoTiSb and lattice-matched III-V In 0.53Ga 0.47As and In 0.52Al 0.48As heterojunction interfaces have been measured using X-ray photoemission spectroscopy (XPS). These interfaces were formed using molecular beam epitaxy and transferred in situ for XPS measurements. Valence-band offsets of 0.30 eV and 0.58 eV were measured for CoTiSb/In 0.53Ga 0.47As and CoTiSb/In 0.52Al 0.48As, respectively. By combining these measurements with previously reported XPS ΔE v (In 0.53Ga 0.47As/In 0.52Al 0.48As) data, the results suggest that band offset transitivity is satisfied. In addition, the film growth order of the interface between CoTiSbmore » and In 0.53Ga 0.47As is explored and does not seem to affect the band offsets. Finally, the band alignments of CoTiSb with GaAs, AlAs, and InAs are calculated using the density function theory with the HSE06 hybrid functional and applied to predict the band alignment of CoTiSb with In 0.53Ga 0.47As and In 0.52Al 0.48As. As a result, good agreement is found between the calculated valence-band offsets and those determined from XPS.« less

Electronic structure of indium-tungsten-oxide alloys and their energy band alignment at the heterojunction to crystalline silicon

NASA Astrophysics Data System (ADS)

Menzel, Dorothee; Mews, Mathias; Rech, Bernd; Korte, Lars

2018-01-01

The electronic structure of thermally co-evaporated indium-tungsten-oxide films is investigated. The stoichiometry is varied from pure tungsten oxide to pure indium oxide, and the band alignment at the indium-tungsten-oxide/crystalline silicon heterointerface is monitored. Using in-system photoelectron spectroscopy, optical spectroscopy, and surface photovoltage measurements, we show that the work function of indium-tungsten-oxide continuously decreases from 6.3 eV for tungsten oxide to 4.3 eV for indium oxide, with a concomitant decrease in the band bending at the hetero interface to crystalline silicon than indium oxide.

Electronic structure evolution and energy level alignment at C60/4,4'-cyclohexylidenebis[N,N-bis(4-methylphenyl) benzenamine]/MoOx/indium tin oxide interfaces

NASA Astrophysics Data System (ADS)

Liu, Xiaoliang; Yi, Shijuan; Wang, Chenggong; Wang, Congcong; Gao, Yongli

2014-04-01

The electronic structure evolution and energy level alignment have been investigated at interfaces comprising fullerene (C60)/4,4'-cyclohexylidenebis[N,N-bis(4-methylphenyl) benzenamine] (TAPC)/ molybdenum oxide (MoOx)/ indium tin oxide with ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy. With deposition of TAPC upon MoOx, a dipole of 1.58 eV was formed at the TAPC/MoOx interface due to electron transfer from TAPC to MoOx. The highest occupied molecular orbital (HOMO) onset of TAPC was pinned closed to the Fermi level, leading to a p-doped region and thus increasing the carrier concentration at the very interface. The downward band bending and the resulting built-in field in TAPC were favorable for the hole transfer toward the TAPC/MoOx interface. The rigid downward shift of energy levels of TAPC indicated no significant interface chemistry at the interface. With subsequent deposition of C60 on TAPC, a dipole of 0.27 eV was observed at the C60/TAPC heterojunction due to the electron transfer from TAPC to C60. This led to a drop of the HOMO of TAPC near the C60/TAPC interface, and hence further enhanced the band bending in TAPC. The band bending behavior was also observed in C60, similarly creating a built-in field in C60 film and improving the electron transfer away from the C60/TAPC interface. It can be deduced from the interface analysis that a promising maximum open circuit voltage of 1.5 eV is achievable in C60/TAPC-based organic photovoltaic cells.

A density functional study of the effect of hydrogen on electronic properties and band discontinuity at anatase TiO2/diamond interface

NASA Astrophysics Data System (ADS)

Wu, Kongping; Liao, Meiyong; Sang, Liwen; Liu, Jiangwei; Imura, Masataka; Ye, Haitao; Koide, Yasuo

2018-04-01

Tailoring the electronic states of the dielectric oxide/diamond interface is critical to the development of next generation semiconductor devices like high-power high-frequency field-effect transistors. In this work, we investigate the electronic states of the TiO2/diamond 2 × 1-(100) interface by using first principles total energy calculations. Based on the calculation of the chemical potentials for the TiO2/diamond interface, it is observed that the hetero-interfaces with the C-OTi configuration or with two O vacancies are the most energetically favorable structures under the O-rich condition and under Ti-rich condition, respectively. The band structure and density of states of both TiO2/diamond and TiO2/H-diamond hetero-structures are calculated. It is revealed that there are considerable interface states at the interface of the anatase TiO2/diamond hetero-structure. By introducing H on the diamond surface, the interface states are significantly suppressed. A type-II alignment band structure is disclosed at the interface of the TiO2/diamond hetero-structure. The valence band offset increases from 0.6 to 1.7 eV when H is introduced at the TiO2/diamond interface.

Interfaces between strongly correlated oxides: controlling charge transfer and induced magnetism by hybridization

NASA Astrophysics Data System (ADS)

Bibes, Manuel

At interfaces between conventional materials, band bending and alignment are controlled by differences in electrochemical potential. Applying this concept to oxides in which interfaces can be polar and cations may adopt a mixed valence has led to the discovery of novel two-dimensional states between simple band insulators such as LaAlO3 and SrTiO3. However, many oxides have a more complex electronic structure, with charge, orbital and/or spin orders arising from correlations between transition metal and oxygen ions. Strong correlations thus offer a rich playground to engineer functional interfaces but their compatibility with the classical band alignment picture remains an open question. In this talk we will show that beyond differences in electron affinities and polar effects, a key parameter determining charge transfer at correlated oxide interfaces is the energy required to alter the covalence of the metal-oxygen bond. Using the perovskite nickelate (RNiO3) family as a template, we have probed charge reconstruction at interfaces with gadolinium titanate GdTiO3 using soft X-ray absorption spectroscopy and hard X-ray photoemission spectroscopy. We show that the charge transfer is thwarted by hybridization effects tuned by the rare-earth (R) size. Charge transfer results in an induced ferromagnetic-like state in the nickelate (observed by XMCD), exemplifying the potential of correlated interfaces to design novel phases. Further, our work clarifies strategies to engineer two-dimensional systems through the control of both doping and covalence. Work supported by ERC CoG MINT #615759.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Kelvin H. L.; Wu, Rui; Tang, Fengzai

Understanding the energetics at the interface including the alignment of valence and conduction bands, built-in potentials, and ionic and electronic reconstructions, is an important challenge in designing oxide interfaces that have controllable multi-functionalities for novel (opto-)electronic devices. In this work, we report detailed investigations on the hetero-interface of wide bandgap p-type NiO and n-type SrTiO3 (STO). We show that despite a large lattice mismatch (~7%) and dissimilar crystal structure, high-quality NiO and Li doped NiO (LNO) thin films can be epitaxially grown on STO(001) substrates through a domain matching epitaxy (DME) mechanism. X-ray photoelectron spectroscopy (XPS) studies indicate that NiO/STOmore » heterojunctions form a type II “staggered” band alignment. In addition, a large built-in potential of up to 0.97 eV was observed at the interface of LNO and Nb doped STO (NbSTO). The LNO/NbSTO p-n heterojunctions exhibit a large rectification ratio of 2×103, but also a large ideality factor of 4.3. The NiO/STO p-n heterojunctions have important implication for applications in photocatalysis and photodetector as the interface provides favourable energetics for facile separation and transport of photogenerated electrons and holes.« less

Density Functional Theory Calculation of the Band Alignment of (101̅0) In(x)Ga(1-x)N/Water Interfaces.

PubMed

Meng, Andrew C; Cheng, Jun; Sprik, Michiel

2016-03-03

Conduction band edge (CBE) and valence band edge (VBE) positions of InxGa1-xN photoelectrodes were computed using density functional theory methods. The band edges of fully solvated GaN and InN model systems were aligned with respect to the standard hydrogen electrode using a molecular dynamics hydrogen electrode scheme applied earlier to TiO2/water interfaces. Similar to the findings for TiO2, we found that the Purdew-Burke-Ernzerhof (PBE) functional gives a VBE potential which is too negative by 1 V. This cathodic bias is largely corrected by application of the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional containing a fraction of Hartree-Fock exchange. The effect of a change of composition was investigated using simplified model systems consisting of vacuum slabs covered on both sides by one monolayer of H2O. The CBE was found to vary linearly with In content. The VBE, in comparison, is much less sensitive to composition. The data show that the band edges straddle the hydrogen and oxygen evolution potentials for In fractions less than 47%. The band gap was found to exceed 2 eV for an In fraction less than 54%.

Spin-polarized two-dimensional t2 g electron gas: Ab initio study of EuO interface with oxygen-deficient SrTi O3

NASA Astrophysics Data System (ADS)

Gao, Lingyuan; Demkov, Alexander A.

2018-03-01

Using first-principles calculations we predict the existence of a spin-polarized two-dimensional electron gas (2DEG) at the interface of a ferromagnetic insulator EuO and oxygen-deficient SrTi O3 . The carriers are generated by oxygen vacancies in SrTi O3 near the interface and have predominantly Ti-t2 g orbital character. At the interface, the split-off dx y-derived conduction band of SrTi O3 is fully spin-polarized and the in-gap vacancy-induced state, found below the conduction-band edge, is aligned ferromagnetically with EuO. The calculations suggest a possible mechanism for generating spin-polarized 2DEG for spintronic applications.

Interface band alignment in high-k gate stacks

NASA Astrophysics Data System (ADS)

Eric, Bersch; Hartlieb, P.

2005-03-01

In order to successfully implement alternate high-K dielectric materials into MOS structures, the interface properties of MOS gate stacks must be better understood. Dipoles that may form at the metal/dielectric and dielectric/semiconductor interfaces make the band offsets difficult to predict. We have measured the conduction and valence band densities of states for a variety MOS stacks using in situ using inverse photoemission (IPE) and photoemission spectroscopy (PES), respectively. Results obtained from clean and metallized (with Ru or Al) HfO2/Si, SiO2/Si and mixed silicate films will be presented. IPE indicates a shift of the conduction band minimum (CBM) to higher energy (i.e. away from EF) with increasing SiO2. The effect of metallization on the location of band edges depends upon the metal species. The addition of N to the dielectrics shifts the CBM in a way that is thickness dependent. Possible mechanisms for these observed effects will be discussed.

Effect of dielectric stoichiometry and interface chemical state on band alignment between tantalum oxide and platinum

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lebedinskii, Yu. Yu.; National Research Nuclear University MEPhI; Chernikova, A. G.

2015-10-05

The tantalum oxide–platinum interface electronic properties determined by X-ray photoelectron spectroscopy are found to depend on the dielectric stoichiometry and platinum chemical state. We demonstrate the slow charging of the tantalum oxide in cases of Ta{sub 2}O{sub 5}/Pt and Ta{sub 2}O{sub 5−y}/Pt interfaces under the X-ray irradiation. This behavior is proposed to be related to the charge accumulation at oxygen vacancies induced traps. Based on the proposed methodology, we define the intrinsic conductive band offset (CBO) ∼1.3 eV (both for Ta{sub 2}O{sub 5}/Pt and Ta{sub 2}O{sub 5−y}/Pt) and CBO after the full saturation of the traps charging ∼0.5 eV, while the lastmore » one defines the energy position of charged traps below the bottom of conduction band. We demonstrate also the pining at the both Ta{sub 2}O{sub 5}/Pt and Ta{sub 2}O{sub 5−y}/Pt interfaces even in the “intrinsic” state, apparently induced by the presence of additional interfacial states. No shifts of Ta4f line and band alignment in over stoichiometric Ta{sub 2}O{sub 5+x}/Pt structure during X-ray irradiation, as well as the absence of pinning, resulting in increase of CBO up to 2.3 eV are found. This behavior is related to the PtO{sub 2} interfacing layer formation at Ta{sub 2}O{sub 5+x}/Pt, blocking the charging of the surface states and associated dipole formation.« less

Organic semiconductor density of states controls the energy level alignment at electrode interfaces

PubMed Central

Oehzelt, Martin; Koch, Norbert; Heimel, Georg

2014-01-01

Minimizing charge carrier injection barriers and extraction losses at interfaces between organic semiconductors and metallic electrodes is critical for optimizing the performance of organic (opto-) electronic devices. Here, we implement a detailed electrostatic model, capable of reproducing the alignment between the electrode Fermi energy and the transport states in the organic semiconductor both qualitatively and quantitatively. Covering the full phenomenological range of interfacial energy level alignment regimes within a single, consistent framework and continuously connecting the limiting cases described by previously proposed models allows us to resolve conflicting views in the literature. Our results highlight the density of states in the organic semiconductor as a key factor. Its shape and, in particular, the energy distribution of electronic states tailing into the fundamental gap is found to determine both the minimum value of practically achievable injection barriers as well as their spatial profile, ranging from abrupt interface dipoles to extended band-bending regions. PMID:24938867

Band Alignment and Charge Transfer in Complex Oxide Interfaces

NASA Astrophysics Data System (ADS)

Zhong, Zhicheng; Hansmann, Philipp

2017-01-01

The synthesis of transition metal heterostructures is currently one of the most vivid fields in the design of novel functional materials. In this paper, we propose a simple scheme to predict band alignment and charge transfer in complex oxide interfaces. For semiconductor heterostructures, band-alignment rules like the well-known Anderson or Schottky-Mott rule are based on comparison of the work function or electron affinity of the bulk components. This scheme breaks down for oxides because of the invalidity of a single work-function approximation as recently shown in [Phys. Rev. B 93, 235116 (2016), 10.1103/PhysRevB.93.235116; Adv. Funct. Mater. 26, 5471 (2016), 10.1002/adfm.201600243]. Here, we propose a new scheme that is built on a continuity condition of valence states originating in the compounds' shared network of oxygen. It allows for the prediction of sign and relative amplitude of the intrinsic charge transfer, taking as input only information about the bulk properties of the components. We support our claims by numerical density functional theory simulations as well as (where available) experimental evidence. Specific applications include (i) controlled doping of SrTiO3 layers with the use of 4 d and 5 d transition metal oxides and (ii) the control of magnetic ordering in manganites through tuned charge transfer.

Band structure and spin texture of Bi2Se3 3 d ferromagnetic metal interface

NASA Astrophysics Data System (ADS)

Zhang, Jia; Velev, Julian P.; Dang, Xiaoqian; Tsymbal, Evgeny Y.

2016-07-01

The spin-helical surface states in a three-dimensional topological insulator (TI), such as Bi2Se3 , are predicted to have superior efficiency in converting charge current into spin polarization. This property is said to be responsible for the giant spin-orbit torques observed in ferromagnetic metal/TI structures. In this work, using first-principles and model tight-binding calculations, we investigate the interface between the topological insulator Bi2Se3 and 3 d -transition ferromagnetic metals Ni and Co. We find that the difference in the work functions of the topological insulator and the ferromagnetic metals shift the topological surface states down about 0.5 eV below the Fermi energy where the hybridization of these surface states with the metal bands destroys their helical spin structure. The band alignment of Bi2Se3 and Ni (Co) places the Fermi energy far in the conduction band of bulk Bi2Se3 , where the spin of the carriers is aligned with the magnetization in the metal. Our results indicate that the topological surface states are unlikely to be responsible for the huge spin-orbit torque effect observed experimentally in these systems.

Band edge engineering of oxide photoanodes for photoelectrochemical water splitting: Integration of subsurface dipoles with atomic-scale control

DOE PAGES

Hikita, Yasuyuki; Nishio, Kazunori; Seitz, Linsey C.; ...

2016-01-22

One of the crucial parameters dictating the efficiency of photoelectrochemical water-splitting is the semiconductor band edge alignment with respect to hydrogen and oxygen redox potentials. Despite the importance of metal oxides in their use as photoelectrodes, studies to control the band edge alignment in aqueous solution have been limited predominantly to compound semiconductors with modulation ranges limited to a few hundred mV. The ability to modulate the flat band potential of oxide photoanodes by as much as 1.3 V, using the insertion of subsurface electrostatic dipoles near a Nb-doped SrTiO 3/aqueous electrolyte interface is reported. Lastly, the tunable range achievedmore » far exceeds previous reports in any semiconductor/aqueous electrolyte system and suggests a general design strategy for highly efficient oxide photoelectrodes.« less

Early stages of plasma induced nitridation of Si (111) surface and study of interfacial band alignment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shetty, Satish; Shivaprasad, S. M., E-mail: smsprasad@jncasr.ac.in

2016-02-07

We report here a systematic study of the nitridation of the Si (111) surface by nitrogen plasma exposure. The surface and interface chemical composition and surface morphology are investigated by using RHEED, X-ray photoelectron spectroscopy, and atomic force microscopy (AFM). At the initial stage of nitridation two superstructures—“8 × 8” and “8/3 × 8/3”—form, and further nitridation leads to 1 × 1 stoichiometric silicon nitride. The interface is seen to have the Si{sup 1+} and Si{sup 3+} states of silicon bonding with nitrogen, which suggests an atomically abrupt and defect-free interface. The initial single crystalline silicon nitride layers are seen to become amorphous at higher thicknesses.more » The AFM image shows that the nitride nucleates at interfacial dislocations that are connected by sub-stoichiometric 2D-nitride layers, which agglomerate to form thick overlayers. The electrical properties of the interface yield a valence band offset that saturates at 1.9 eV and conduction band offset at 2.3 eV due to the evolution of the sub-stoichiometric interface and band bending.« less

Structural and electronic properties of the heterointerfaces for Cu2ZnSnS4 photovoltaic cells: a density-functional theory study.

PubMed

Xiao, W; Wang, J N; Wang, J W; Huang, G J; Cheng, L; Jiang, L J; Wang, L G

2016-04-28

The quaternary compound semiconductor Cu2ZnSnS4 (CZTS) is a promising photovoltaic absorber material for thin-film solar cell applications. Density-functional theory calculations have been performed to investigate the structural and electronic properties of the CdS/CZTS heterointerfaces in CZTS-based cells. We find that CdS favors epitaxial growth on the Cu-Zn plane of CZTS along the direction of [100], which can eliminate the effects of the wrong bonds at the interfaces and enhance the energetic barrier for charge carrier recombination across the interfaces with an increased band gap. The band alignment is calculated for the epitaxial CZTS/CdS heterointerface by employing the HSE06 functional and the results show a type-II band alignment with VBO and CBO values of 0.95 eV and -0.05 eV, respectively. Also, the experimental phenomenon of Zn segregation at CdS/CZTS interfaces is corroborated. Zn segregation can enhance the stability of the heterointerfaces, but damage the solar cell performance by decreasing the band gap when the Zn concentration is sufficiently high. We show that besides the defects and undesired phases in CZTS, the heterointerfaces between the absorption layers (CZTS) and the buffer layer (CdS) can also be an important factor that affects the performance of CZTS cells. The present work provides a theoretical base for engineering the heterointerfaces and achieving better performance of CZTS-based solar cells.

Band alignment of atomic layer deposited MgO/Zn0.8Al0.2O heterointerface determined by charge corrected X-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Yan, Baojun; Liu, Shulin; Yang, Yuzhen; Heng, Yuekun

2016-05-01

Pure magnesium (MgO) and zinc oxide doped with aluminum oxide (Zn0.8Al0.2O) were prepared via atomic layer deposition. We have studied the structure and band gap of bulk Zn0.8Al0.2O material by X-ray diffractometer (XRD) and Tauc method, and the band offsets and alignment of atomic layer deposited MgO/Zn0.8Al0.2O heterointerface were investigated systematically using X-ray photoelectron spectroscopy (XPS) in this study. Different methodologies, such as neutralizing electron gun, the use of C 1s peak recalibration and zero charging method, were applied to recover the actual position of the core levels in insulator materials which were easily influenced by differential charging phenomena. Schematic band alignment diagram, valence band offset (ΔEV) and conduction band offset (ΔEC) for the interface of the MgO/Zn0.8Al0.2O heterostructure have been constructed. An accurate value of ΔEV = 0.72 ± 0.11 eV was obtained from various combinations of core levels of heterojunction with varied MgO thickness. Given the experimental band gaps of 7.83 eV for MgO and 5.29 eV for Zn0.8Al0.2O, a type-II heterojunction with a ΔEC of 3.26 ± 0.11 eV was found. Band offsets and alignment studies of these heterojunctions are important for gaining deep consideration to the design of various optoelectronic devices based on such heterointerface.

Direct Mapping of Band Positions in Doped and Undoped Hematite during Photoelectrochemical Water Splitting

DOE PAGES

Shavorskiy, Andrey; Ye, Xiaofei; Karslgolu, Osman; ...

2017-10-30

Photoelectrochemical water splitting is a promising pathway for the direct conversion of renewable solar energy to easy to store and use chemical energy. The performance of a photoelectrochemical device is determined in large part by the heterogeneous interface between the photoanode and the electrolyte, which we here characterize directly under operating conditions using interface-specific probes. Utilizing X-ray photoelectron spectroscopy as a noncontact probe of local electrical potentials, we demonstrate direct measurements of the band alignment at the semiconductor/electrolyte interface of an operating hematite/KOH photoelectrochemical cell as a function of solar illumination, applied potential, and doping. Here, we provide evidence formore » the absence of in-gap states in this system, which is contrary to previous measurements using indirect methods, and give a comprehensive description of shifts in the band positions and limiting processes during the photoelectrochemical reaction.« less

Epitaxial growth of MgO/Ga2O3 heterostructure and its band alignment studied by X-ray photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Matsuo, Norihiro; Doko, Naoki; Yasukawa, Yukiko; Saito, Hidekazu; Yuasa, Shinji

2018-07-01

We have grown an epitaxial MgO/Ga2O3 heterostructure on a MgO(001) substrate by molecular beam epitaxy. Crystallographic studies revealed the out-of-plane and in-plane crystal orientations between the MgO overlayer and the Ga2O3 layer, which were MgO(001) ∥ β-Ga2O3(001) and MgO[100] ∥ β-Ga2O3 [02\\bar{1}], respectively. The valence band offset at the MgO/β-Ga2O3 interface was determined to be 0.19 eV (type-II band alignment) by X-ray photoelectron spectroscopy, resulting in a large conduction band offset of 2.7–3.2 eV. These results indicate that MgO is a promising potential barrier for electrons in an epitaxial MgO/Ga2O3 multilayered structure.

Band alignment measurements at heterojunction interfaces in layered thin film solar cells & thermoelectrics

NASA Astrophysics Data System (ADS)

Fang, Fang

2011-12-01

Public awareness of the increasing energy crisis and the related serious environmental concerns has led to a significantly growing demand for alternative clean and renewable energy resources. Thin film are widely applied in multiple renewable energy devices owing to the reduced amount of raw materials and increase flexibility of choosing from low-cost candidates, which translates directly into reduced capital cost. This is a key driving force to make renewable technology competitive in the energy market. This thesis is focused on the measurement of energy level alignments at interfaces of thin film structures for renewable energy applications. There are two primary foci: II -VI semiconductor ZnSe/ZnTe thin film solar cells and Bi2Te3/Sb2Te3 thin film structures for thermoelectric applications. In both cases, the electronic structure and energy band alignment at interfaces usually controls the carrier transport behavior and determines the quality of the device. High-resolution photoemission spectroscopy (lab-based XPS & synchrotron-based UPS) was used to investigate the chemical and electronic properties of epitaxial Bi2Te3 and Sb2Te3 thin films, in order to validate the anticipated band alignment at interfaces in Bi 2Te3/Sb2Te3 superlattices as one favoring electron-transmission. A simple, thorough two-step treatment of a chemical etching in dilute hydrochloric acid solution and a subsequent annealing at ˜150°C under ultra-high vacuum environment is established to remove the surface oxides completely. It is an essential step to ensure the measurements on electronic states are acquired on stoichimetric, oxide-free clean surface of Bi 2Te3 and Sb2Te3 films. The direct measurement of valence band offsets (VBO) at a real Sb 2Te3/Bi2Te3 interface is designed based on the Kraut model; a special stacking film structure is prepared intentionally: sufficiently thin Sb2Te3 film on top of Bi2Te 3 that photoelectrons from both of them are collected simultaneously. From a combination of core levels and valence band ultraviolet photoemission spectra of the bulk materials as well as the heterojunction (Sb2Te 3/Bi2Te3), the VBO at p-type Sb2Te 3 and n-type Bi2Te3 is determined as 0.04 +/- 0.10 eV. Such a small energy offset is within the same magnitude of the thermal energy of kT, at room temperature. The motivation for the II-VI ZnTe-based thin film solar cell derives from the need to identify and overcome performance-limiting properties related to the processing of film deposition using close space sublimation (CSS). Chemical and electronic properties of the CSS grown ZnTe/ZnSe films were studied in x-ray diffraction, scanning electron microscopy and photoemission spectroscopy. Specifically, Se oxide was observed on the ZnSe surface, the removal of this oxide generated apparent offsets in the valence band and hence the alignment at the heterojunction energy diagram. Processing steps to mitigate oxidation yielded the best cells. Film structure was studied on the dependence of growth time; physical film damage is found during the initial stages when depositing ZnTe on a grown ZnSe film. Preliminary studies of films grown by evaporation and their characterizations are presented at last. In this thesis, a better understanding of the electronic structure at interfaces is built in two different thin film devices, and the resulting band energy diagram of the corresponding devices offered effective feedback in materials and device.The problem of energy equilibrium in the human body has received a great deal.

Energy band alignment of antiferroelectric (Pb,La)(Zr,Sn,Ti)O3

NASA Astrophysics Data System (ADS)

Klein, Andreas; Lohaus, Christian; Reiser, Patrick; Dimesso, Lucangelo; Wang, Xiucai; Yang, Tongqing

2017-06-01

The energy band alignment of antiferroelectric (Pb,La)(Zr,Sn,Ti)O3 is studied with photoelectron spectroscopy using interfaces with high work function RuO2 and low work function Sn-doped In2O3 (ITO). It is demonstrated how spectral deconvolution can be used to determine absolute Schottky barrier heights for insulating materials with a high accuracy. Using this approach it is found that the valence band maximum energy of (Pb,La)(Zr,Sn,Ti)O3 is found to be comparable to that of Pb- and Bi-containing ferroelectric materials, which is ∼1 eV higher than that of BaTiO3. The results provide additional evidence for the occupation of the 6s orbitals as origin of the higher valence band maximum, which is directly related to the electrical properties of such compounds. The results also verify that the energy band alignment determined by photoelectron spectroscopy of as-deposited electrodes is not influenced by polarisation. The electronic structure of (Pb,La)(Zr,Sn,Ti)O3 should enable doping of the material without strongly modifying its insulating properties, which is crucial for high energy density capacitors. Moreover, the position of the energy bands should result in a great freedom of selecting electrode materials in terms of avoiding charge injection.

Theoretical prediction of the band offsets at the ZnO/anatase TiO2 and GaN/ZnO heterojunctions using the self-consistent ab initio DFT/GGA-1/2 method.

PubMed

Fang, D Q; Zhang, S L

2016-01-07

The band offsets of the ZnO/anatase TiO2 and GaN/ZnO heterojunctions are calculated using the density functional theory/generalized gradient approximation (DFT/GGA)-1/2 method, which takes into account the self-energy corrections and can give an approximate description to the quasiparticle characteristics of the electronic structure of semiconductors. We present the results of the ionization potential (IP)-based and interfacial offset-based band alignments. In the interfacial offset-based band alignment, to get the natural band offset, we use the surface calculations to estimate the change of reference level due to the interfacial strain. Based on the interface models and GGA-1/2 calculations, we find that the valence band maximum and conduction band minimum of ZnO, respectively, lie 0.64 eV and 0.57 eV above those of anatase TiO2, while lie 0.84 eV and 1.09 eV below those of GaN, which agree well with the experimental data. However, a large discrepancy exists between the IP-based band offset and the calculated natural band offset, the mechanism of which is discussed. Our results clarify band alignment of the ZnO/anatase TiO2 heterojunction and show good agreement with the GW calculations for the GaN/ZnO heterojunction.

Cation Substitution in Earth-Abundant Kesterite Photovoltaic Materials.

PubMed

Li, Jianjun; Wang, Dongxiao; Li, Xiuling; Zeng, Yu; Zhang, Yi

2018-04-01

As a promising candidate for low-cost and environmentally friendly thin-film photovoltaics, the emerging kesterite-based Cu 2 ZnSn(S,Se) 4 (CZTSSe) solar cells have experienced rapid advances over the past decade. However, the record efficiency of CZTSSe solar cells (12.6%) is still significantly lower than those of its predecessors Cu(In,Ga)Se 2 (CIGS) and CdTe thin-film solar cells. This record has remained for several years. The main obstacle for this stagnation is unanimously attributed to the large open-circuit voltage ( V OC ) deficit. In addition to cation disordering and the associated band tailing, unpassivated interface defects and undesirable energy band alignment are two other culprits that account for the large V OC deficit in kesterite solar cells. To capture the great potential of kesterite solar cells as prospective earth-abundant photovoltaic technology, current research focuses on cation substitution for CZTSSe-based materials. The aim here is to examine recent efforts to overcome the V OC limit of kesterite solar cells by cation substitution and to further illuminate several emerging prospective strategies, including: i) suppressing the cation disordering by distant isoelectronic cation substitution, ii) optimizing the junction band alignment and constructing a graded bandgap in absorber, and iii) engineering the interface defects and enhancing the junction band bending.

Cation Substitution in Earth‐Abundant Kesterite Photovoltaic Materials

PubMed Central

Li, Jianjun; Wang, Dongxiao; Li, Xiuling; Zeng, Yu

2018-01-01

Abstract As a promising candidate for low‐cost and environmentally friendly thin‐film photovoltaics, the emerging kesterite‐based Cu2ZnSn(S,Se)4 (CZTSSe) solar cells have experienced rapid advances over the past decade. However, the record efficiency of CZTSSe solar cells (12.6%) is still significantly lower than those of its predecessors Cu(In,Ga)Se2 (CIGS) and CdTe thin‐film solar cells. This record has remained for several years. The main obstacle for this stagnation is unanimously attributed to the large open‐circuit voltage (V OC) deficit. In addition to cation disordering and the associated band tailing, unpassivated interface defects and undesirable energy band alignment are two other culprits that account for the large V OC deficit in kesterite solar cells. To capture the great potential of kesterite solar cells as prospective earth‐abundant photovoltaic technology, current research focuses on cation substitution for CZTSSe‐based materials. The aim here is to examine recent efforts to overcome the V OC limit of kesterite solar cells by cation substitution and to further illuminate several emerging prospective strategies, including: i) suppressing the cation disordering by distant isoelectronic cation substitution, ii) optimizing the junction band alignment and constructing a graded bandgap in absorber, and iii) engineering the interface defects and enhancing the junction band bending. PMID:29721421

First-Principles Study of the Band Diagrams and Schottky-Type Barrier Heights of Aqueous Ta3N5 Interfaces.

PubMed

Watanabe, Eriko; Ushiyama, Hiroshi; Yamashita, Koichi

2017-03-22

The photo(electro)chemical production of hydrogen by water splitting is an efficient and sustainable method for the utilization of solar energy. To improve photo(electro)catalytic activity, a Schottky-type barrier is typically useful to separate excited charge carriers in semiconductor electrodes. Here, we focused on studying the band diagrams and the Schottky-type barrier heights of Ta 3 N 5 , which is one of the most promising materials as a photoanode for water splitting. The band alignments of the undoped and n-type Ta 3 N 5 with adsorbents in a vacuum were examined to determine how impurities and adsorbents affect the band positions and Fermi energies. The band edge positions as well as the density of surface states clearly depended on the density of O N impurities in the bulk and surface regions. Finally, the band diagrams of the n-type Ta 3 N 5 /water interfaces were calculated with an improved interfacial model to include the effect of electrode potential with explicit water molecules. We observed partial Fermi level pinning in our calculations at the Ta 3 N 5 /water interface, which affects the driving force for charge separation.

Metal oxide induced charge transfer doping and band alignment of graphene electrodes for efficient organic light emitting diodes.

PubMed

Meyer, Jens; Kidambi, Piran R; Bayer, Bernhard C; Weijtens, Christ; Kuhn, Anton; Centeno, Alba; Pesquera, Amaia; Zurutuza, Amaia; Robertson, John; Hofmann, Stephan

2014-06-20

The interface structure of graphene with thermally evaporated metal oxide layers, in particular molybdenum trioxide (MoO3), is studied combining photoemission spectroscopy, sheet resistance measurements and organic light emitting diode (OLED) characterization. Thin (<5 nm) MoO3 layers give rise to an 1.9 eV large interface dipole and a downwards bending of the MoO3 conduction band towards the Fermi level of graphene, leading to a near ideal alignment of the transport levels. The surface charge transfer manifests itself also as strong and stable p-type doping of the graphene layers, with the Fermi level downshifted by 0.25 eV and sheet resistance values consistently below 50 Ω/sq for few-layer graphene films. The combination of stable doping and highly efficient charge extraction/injection allows the demonstration of simplified graphene-based OLED device stacks with efficiencies exceeding those of standard ITO reference devices.

Wet Pretreatment-Induced Modification of Cu(In,Ga)Se2/Cd-Free ZnTiO Buffer Interface.

PubMed

Hwang, Suhwan; Larina, Liudmila; Lee, Hojin; Kim, Suncheul; Choi, Kyoung Soon; Jeon, Cheolho; Ahn, Byung Tae; Shin, Byungha

2018-06-20

We report a novel Cd-free ZnTiO buffer layer deposited by atomic layer deposition for Cu(In,Ga)Se 2 (CIGS) solar cells. Wet pretreatments of the CIGS absorbers with NH 4 OH, H 2 O, and/or aqueous solution of Cd 2+ ions were explored to improve the quality of the CIGS/ZnTiO interface, and their effects on the chemical state of the absorber and the final performance of Cd-free CIGS devices were investigated. X-ray photoelectron spectroscopy (XPS) analysis revealed that the aqueous solution etched away sodium compounds accumulated on the CIGS surface, which was found to be detrimental for solar cell operation. Wet treatment with NH 4 OH solution led to a reduced photocurrent, which was attributed to the thinning (or removal) of an ordered vacancy compound (OVC) layer on the CIGS surface as evidenced by an increased Cu XPS peak intensity after the NH 4 OH treatment. However, the addition of Cd 2+ ions to the NH 4 OH aqueous solution suppressed the etching of the OVC by NH 4 OH, explaining why such a negative effect of NH 4 OH is not present in the conventional chemical bath deposition of CdS. The band alignment at the CIGS/ZnTiO interface was quantified using XPS depth profile measurements. A small cliff-like conduction band offset of -0.11 eV was identified at the interface, which indicates room for further improvement of efficiency of the CIGS/ZnTiO solar cells once the band alignment is altered to a slight spike by inserting a passivation layer with a higher conduction band edge than ZnTiO. Combination of the small cliff conduction band offset at the interface, removal of the Na compound via water, and surface doping by Cd ions allowed the application of ZnTiO buffer to CIGS treated with Cd solutions, exhibiting an efficiency of 80% compared to that of a reference CIGS solar cell treated with the CdS.

Band alignment of SiO2/(AlxGa1-x)2O3 (0 ≤ x ≤ 0.49) determined by X-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Feng, Zhaoqing; Feng, Qian; Zhang, Jincheng; Li, Xiang; Li, Fuguo; Huang, Lu; Chen, Hong-Yan; Lu, Hong-Liang; Hao, Yue

2018-03-01

In this work, we report the investigation of the band alignment of SiO2/(AlxGa1-x)2O3 (0 ≤ x ≤ 0.49) utilizing the high resolution X-ray photoelectron spectroscopy (XPS) measurements. The single crystallinity and orientation of β-(AlxGa1-x)2O3 films grown on sapphire by pulsed laser deposition were studied with the high resolution X-ray diffraction. The Ga 2p3/2 and Si 2p core-level spectra as well as valence band spectra were used in the analysis of band alignment. As the mole fraction x of Al increases from 0 to 0.49, the bandgap and conduction band offset values of SiO2/(AlxGa1-x)2O3 increases from 4.9 to 5.6 eV and from 1.5 to 2.1 eV, respectively, while that of valence band offset decreases from 2.2 to 0.9 eV. From the results obtained, the energy band diagram of the studied SiO2/(AlxGa1-x)2O3 (0 ≤ x ≤ 0.49) interfaces is found to be of type I. Energy band lineups of SiO2/(AlxGa1-x)2O3 were thus determined which can be used as for Ga2O3 based power device technology.

How the charge-neutrality level of interface states controls energy level alignment in cathode contacts of organic bulk-heterojunction solar cells.

PubMed

Guerrero, Antonio; Marchesi, Luís F; Boix, Pablo P; Ruiz-Raga, Sonia; Ripolles-Sanchis, Teresa; Garcia-Belmonte, Germà; Bisquert, Juan

2012-04-24

Electronic equilibration at the metal-organic interface, leading to equalization of the Fermi levels, is a key process in organic optoelectronic devices. How the energy levels are set across the interface determines carrier extraction at the contact and also limits the achievable open-circuit voltage under illumination. Here, we report an extensive investigation of the cathode energy equilibration of organic bulk-heterojunction solar cells. We show that the potential to balance the mismatch between the cathode metal and the organic layer Fermi levels is divided into two contributions: spatially extended band bending in the organic bulk and voltage drop at the interface dipole layer caused by a net charge transfer. We scan the operation of the cathode under a varied set of conditions, using metals of different work functions in the range of ∼2 eV, different fullerene acceptors, and several cathode interlayers. The measurements allow us to locate the charge-neutrality level within the interface density of sates and calculate the corresponding dipole layer strength. The dipole layer withstands a large part of the total Fermi level mismatch when the polymer:fullerene blend ratio approaches ∼1:1, producing the practical alignment between the metal Fermi level and the charge-neutrality level. Origin of the interface states is linked with fullerene reduced molecules covering the metal contact. The dipole contribution, and consequently the band bending, is highly sensitive to the nature and amount of fullerene molecules forming the interface density of states. Our analysis provides a detailed picture of the evolution of the potentials in the bulk and the interface of the solar cell when forward voltage is applied or when photogeneration takes place.

Band alignment and charge transfer in rutile-TiO2/CH3NH3PbI3-xClx interfaces.

PubMed

Nemnes, G A; Goehry, C; Mitran, T L; Nicolaev, Adela; Ion, L; Antohe, S; Plugaru, N; Manolescu, A

2015-11-11

Rutile-TiO2/hybrid halide perovskite CH3NH3PbI3-xClx interfaces are investigated by ab initio density functional theory calculations. The role of chlorine in achieving enhanced solar cell power conversion efficiencies is in the focus of recent studies, which point to increased carrier mobilities, reduced recombination rates, a driven morphology evolution of the perovskite layer and improved carrier transport across the interface. As it was recently established that chlorine is preferentially localized in the vicinity of the interface and not in the bulk of the perovskite layer, we analyze the changes introduced in the electronic properties by varying the chlorine concentration near the interface. In particular, we discuss the effects introduced in the electronic band structure and show the role of chlorine in the enhanced electron injection into the rutile-TiO2 layer. Taking into account these implications, we discuss the conditions for optimizing the solar cell efficiency in terms of interfacial chlorine concentration.

Interfacial Dzyaloshinskii-Moriya Interaction: Effect of 5 d Band Filling and Correlation with Spin Mixing Conductance

NASA Astrophysics Data System (ADS)

Ma, Xin; Yu, Guoqiang; Tang, Chi; Li, Xiang; He, Congli; Shi, Jing; Wang, Kang L.; Li, Xiaoqin

2018-04-01

The Dzyaloshinskii-Moriya interaction (DMI) at the heavy metal (HM) and ferromagnetic metal (FM) interface has been recognized as a key ingredient in spintronic applications. Here we investigate the chemical trend of DMI on the 5 d band filling (5 d3- 5 d10 ) of the HM element in HM/FM (FM =CoFeB ,Co )/MgO multilayer thin films. DMI is quantitatively evaluated by measuring asymmetric spin wave dispersion using Brillouin light scattering. Sign reversal and 20 times modification of the DMI coefficient D have been measured as the 5 d HM element is varied. The chemical trend can be qualitatively understood by considering the 5 d and 3 d bands alignment at the HM/FM interface and the subsequent orbital hybridization around the Fermi level. Furthermore, a correlation is observed between DMI and effective spin mixing conductance at the HM/FM interfaces. Our results provide new insights into the interfacial DMI for designing future spintronic devices.

Optical properties and band alignments in ZnTe nanoparticles/MoS2 layer hetero-interface using SE and KPFM studies

NASA Astrophysics Data System (ADS)

Sharma, Intu; Mehta, B. R.

2017-11-01

Integration of a layered two-dimensional (2D) material with a non-2D material provides a platform where one can modulate and achieve the properties desired for various next-generation electronic and opto-electronic applications. Here, we investigated ZnTe nanoparticles/MoS2 hetero-interfaces with the thickness of the MoS2 varying from few to multilayer. High-resolution transmission electron microscopy was used to observe the crystalline behaviour of the ZnTe nanoparticles, while the number of MoS2 layers was investigated using Raman measurements. Spectroscopic ellipsometry (SE) analysis based on the five-layer fitting model was used to analyse the optical behaviour of the heterojunction, where the excitonic features corresponding to the MoS2 layers and absorption features due to the ZnTe nanoparticles are observed. From the Kelvin probe force microscopy (KPFM) measurements, the surface potential (SP) of the ZnTe nanoparticles/MoS2 is found to be different in comparison with the SP of the ZnTe nanoparticles and MoS2, which is indicative of the charge transfer at the ZnTe nanoparticles/MoS2 hetero-interface. Various parameters obtained using SE and KPFM measurements were used to propose energy band alignments at the ZnTe nanoparticles/MoS2 hetero-interface. In addition, an interface photovoltage of 193 mV was obtained by carrying out KPFM measurements under illuminating condition.

Band alignments in Fe/graphene/Si(001) junctions studied by x-ray photoemission spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Le Breton, J.-C., E-mail: jean-christophe.lebreton@univ-rennes1.fr; Tricot, S.; Delhaye, G.

2016-08-01

The control of tunnel contact resistance is of primary importance for semiconductor-based spintronic devices. This control is hardly achieved with conventional oxide-based tunnel barriers due to deposition-induced interface states. Manipulation of single 2D atomic crystals (such as graphene sheets) weakly interacting with their substrate might represent an alternative and efficient way to design new heterostructures for a variety of different purposes including spin injection into semiconductors. In the present paper, we study by x-ray photoemission spectroscopy the band alignments and interface chemistry of iron–graphene-hydrogenated passivated silicon (001) surfaces for a low and a high n-doping concentration. We find that themore » hydrogen passivation of the Si(001) surface remains efficient even with a graphene sheet on the Si(001) surface. For both doping concentrations, the semiconductor is close to flat-band conditions which indicates that the Fermi level is unpinned on the semiconductor side of the Graphene/Si(001):H interface. When iron is deposited on the graphene/Si(001):H structures, the Schottky barrier height remains mainly unaffected by the metallic overlayer with a very low barrier height for electrons, a sought-after property in semiconductor based spintronic devices. Finally, we demonstrate that the graphene layer intercalated between the metal and semiconductor also serves as a protection against iron-silicide formation even at elevated temperatures preventing from the formation of a Si-based magnetic dead layer.« less

Band alignments in Fe/graphene/Si(001) junctions studied by x-ray photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Le Breton, J.-C.; Tricot, S.; Delhaye, G.; Lépine, B.; Turban, P.; Schieffer, P.

2016-08-01

The control of tunnel contact resistance is of primary importance for semiconductor-based spintronic devices. This control is hardly achieved with conventional oxide-based tunnel barriers due to deposition-induced interface states. Manipulation of single 2D atomic crystals (such as graphene sheets) weakly interacting with their substrate might represent an alternative and efficient way to design new heterostructures for a variety of different purposes including spin injection into semiconductors. In the present paper, we study by x-ray photoemission spectroscopy the band alignments and interface chemistry of iron-graphene-hydrogenated passivated silicon (001) surfaces for a low and a high n-doping concentration. We find that the hydrogen passivation of the Si(001) surface remains efficient even with a graphene sheet on the Si(001) surface. For both doping concentrations, the semiconductor is close to flat-band conditions which indicates that the Fermi level is unpinned on the semiconductor side of the Graphene/Si(001):H interface. When iron is deposited on the graphene/Si(001):H structures, the Schottky barrier height remains mainly unaffected by the metallic overlayer with a very low barrier height for electrons, a sought-after property in semiconductor based spintronic devices. Finally, we demonstrate that the graphene layer intercalated between the metal and semiconductor also serves as a protection against iron-silicide formation even at elevated temperatures preventing from the formation of a Si-based magnetic dead layer.

Modified band alignment effect in ZnO/Cu2O heterojunction solar cells via Cs2O buffer insertion

NASA Astrophysics Data System (ADS)

Eom, Kiryung; Lee, Dongyoon; Kim, Seunghwan; Seo, Hyungtak

2018-02-01

The effects of a complex buffer layer of cesium oxide (Cs2O) on the photocurrent response in oxide heterojunction solar cells (HSCs) were investigated. A p-n junction oxide HSC was fabricated using p-type copper (I) oxide (Cu2O) and n-type zinc oxide (ZnO); the buffer layer was inserted between the Cu2O and fluorine-doped tin oxide (FTO). Ultraviolet-visible (UV-vis) and x-ray and ultraviolet photoelectron spectroscopy analyses were performed to characterize the electronic band structures of cells, both with and without this buffer layer. In conjunction with the measured band electronic structures, the significantly improved visible-range photocurrent spectra of the buffer-inserted HSC were analyzed in-depth. As a result, the 1 sun power conversion efficiency was increased by about three times by the insertion of buffer layer. The physicochemical origin of the photocurrent enhancement was mainly ascribed to the increased photocarrier density in the buffer layer and modified valence band offset to promote the effective hole transfer at the interface to FTO on the band-alignment model.

Electron and hole photoemission detection for band offset determination of tunnel field-effect transistor heterojunctions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Wei; Key Laboratory for the Physics and Chemistry of Nanodevices and Department of Electronics, Peking University, Beijing 100871; Zhang, Qin

2014-11-24

We report experimental methods to ascertain a complete energy band alignment of a broken-gap tunnel field-effect transistor based on an InAs/GaSb hetero-junction. By using graphene as an optically transparent electrode, both the electron and hole barrier heights at the InAs/GaSb interface can be quantified. For a Al{sub 2}O{sub 3}/InAs/GaSb layer structure, the barrier height from the top of the InAs and GaSb valence bands to the bottom of the Al{sub 2}O{sub 3} conduction band is inferred from electron emission whereas hole emissions reveal the barrier height from the top of the Al{sub 2}O{sub 3} valence band to the bottom ofmore » the InAs and GaSb conduction bands. Subsequently, the offset parameter at the broken gap InAs/GaSb interface is extracted and thus can be used to facilitate the development of predicted models of electron quantum tunneling efficiency and transistor performance.« less

Band alignment of 2D WS2/HfO2 interfaces from x-ray photoelectron spectroscopy and first-principles calculations

NASA Astrophysics Data System (ADS)

Zhu, H. L.; Zhou, C. J.; Tang, B. S.; Yang, W. F.; Chai, J. W.; Tay, W. L.; Gong, H.; Pan, J. S.; Zou, W. D.; Wang, S. J.; Chi, D. Z.

2018-04-01

We report on the growth of two-dimensional (2D) WS2 on high-k HfO2/Si substrates by reactive sputtering deposition. Raman, x-ray photoelectron spectroscopy (XPS), and high-resolution transmission electron microscopy characterizations indicate that the 2D WS2 layers exhibit high-quality crystallinity and exact stoichiometry. Through high-resolution XPS valence spectra, we find a type I alignment at the interface of monolayer WS2/HfO2 with a valence band offset (VBO) of 1.95 eV and a conduction band offset (CBO) of 1.57 eV. The VBO and CBO are also found to increase up to 2.24 eV and 2.09 eV, respectively, with increasing WS2 layers. This is consistent with the results obtained from our first-principles calculations. Our theoretical calculations reveal that the remarkable splitting and shift of the W 5 d z 2 orbital originating from interlayer orbital coupling in thicker WS2 films induce a reduction of its bandgap, leading to an increase in both the VBO and CBO. This observation can be attributed to the asymmetric splitting at different high symmetric k-points caused by the interlayer orbital coupling.

Structure and method for controlling band offset and alignment at a crystalline oxide-on-semiconductor interface

DOEpatents

McKee, Rodney A.; Walker, Frederick J.

2003-11-25

A crystalline oxide-on-semiconductor structure and a process for constructing the structure involves a substrate of silicon, germanium or a silicon-germanium alloy and an epitaxial thin film overlying the surface of the substrate wherein the thin film consists of a first epitaxial stratum of single atomic plane layers of an alkaline earth oxide designated generally as (AO).sub.n and a second stratum of single unit cell layers of an oxide material designated as (A'BO.sub.3).sub.m so that the multilayer film arranged upon the substrate surface is designated (AO).sub.n (A'BO.sub.3).sub.m wherein n is an integer repeat of single atomic plane layers of the alkaline earth oxide AO and m is an integer repeat of single unit cell layers of the A'BO.sub.3 oxide material. Within the multilayer film, the values of n and m have been selected to provide the structure with a desired electrical structure at the substrate/thin film interface that can be optimized to control band offset and alignment.

Tunable band alignment in two-phase-coexistence Nb3O7F nanocrystals with enhanced light harvesting and photocatalytic performance

NASA Astrophysics Data System (ADS)

Li, Zhen; Huang, Fei; Feng, Xin; Yan, Aihua; Dong, Haiming; Hu, Miao; Li, Qi

2018-06-01

A two-phase-coexistence technique offers intriguing variables to maneuver novel and enhanced functionality in a single-component material. Most importantly, new band alignment and perfect interfaces between two phases can strongly affect local photoelectronic properties. However, previous efforts to achieve two-phase coexistence were mainly restricted to specific systems and methods. Here we demonstrate a phase-transition route to acquire two-phase-coexistence niobium oxyfluoride (Nb3O7F) nanocrystals for the first time. Based on key distinguishing features of the experimental results and theoretical analysis, the phase transition of Nb3O7F involves an organic/inorganic hybrid, heat treating, Al-doping, lattice deformation and structural rearrangement. The band gap can be effectively tuned from 3.03 eV to 2.84 eV, and the VBM can be tuned from 1.49 eV to 1.69 eV according to the phase proportion. Benefiting from uniform nanocrystal size, tunable band alignment and an optimized interfacial structure, the two-phase coexistence markedly enhances visible-light harvesting and the photocatalytic performance of Nb3O7F nanocrystals. The results not only demonstrate an opportunity to explore two-phase coexistence of novel nanocrystals, but also illustrate the role of two-phase coexistence in achieving enhanced photoelectronic properties.

Tunable band alignment in two-phase-coexistence Nb3O7F nanocrystals with enhanced light harvesting and photocatalytic performance.

PubMed

Li, Zhen; Huang, Fei; Feng, Xin; Yan, Aihua; Dong, Haiming; Hu, Miao; Li, Qi

2018-06-01

A two-phase-coexistence technique offers intriguing variables to maneuver novel and enhanced functionality in a single-component material. Most importantly, new band alignment and perfect interfaces between two phases can strongly affect local photoelectronic properties. However, previous efforts to achieve two-phase coexistence were mainly restricted to specific systems and methods. Here we demonstrate a phase-transition route to acquire two-phase-coexistence niobium oxyfluoride (Nb 3 O 7 F) nanocrystals for the first time. Based on key distinguishing features of the experimental results and theoretical analysis, the phase transition of Nb 3 O 7 F involves an organic/inorganic hybrid, heat treating, Al-doping, lattice deformation and structural rearrangement. The band gap can be effectively tuned from 3.03 eV to 2.84 eV, and the VBM can be tuned from 1.49 eV to 1.69 eV according to the phase proportion. Benefiting from uniform nanocrystal size, tunable band alignment and an optimized interfacial structure, the two-phase coexistence markedly enhances visible-light harvesting and the photocatalytic performance of Nb 3 O 7 F nanocrystals. The results not only demonstrate an opportunity to explore two-phase coexistence of novel nanocrystals, but also illustrate the role of two-phase coexistence in achieving enhanced photoelectronic properties.

Orbital alignment at the internal interface of arylthiol functionalized CdSe molecular hybrids

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Zhi; Schlaf, Rudy, E-mail: schlaf@usf.edu; Mazzio, Katherine A.

Organic-inorganic nanoparticle molecular hybrid materials are interesting candidates for improving exciton separation in organic solar cells. The orbital alignment at the internal interface of cadmium selenide (ArS-CdSe) hybrid materials functionalized with covalently attached arylthiolate moieties was investigated through X-ray photoemission spectroscopy (XPS) and ultraviolet photoemission spectroscopy (UPS). A physisorbed interface between arylthiol (ArSH) ligands and CdSe nanoparticles was also investigated for comparison. This interface was created via a multi-step thin film deposition procedure in-vacuo, where the surface was characterized after each experimental step. This enabled the direct comparison of ArSH/CdSe interfaces produced via physisorption and ArS-CdSe covalently attached hybrid materials,more » which rely on a chemical reaction for their synthesis. All material depositions were performed using an electrospray deposition, which enabled the direct injection of solution-originating molecular species into the vacuum system. This method allows XPS and UPS measurements to be performed immediately after deposition without exposure to the atmosphere. Transmission electron microscopy was used to determine the morphology and particle size of the deposited materials. Ultraviolet-visible spectroscopy was used to estimate the optical band gap of the CdSe nanoparticles and the HOMO-LUMO gap of the ArSH ligands. These experiments showed that hybridization via covalent bonds results in an orbital realignment at the ArSH/CdSe interface in comparison to the physisorbed interface. The orbital alignment within the hybrid caused a favorable electron injection barrier, which likely facilitates exciton-dissociation while preventing charge-recombination.« less

Controlled growth of ZnO/Zn₁-xPbxSe core-shell nanowires and their interfacial electronic energy alignment.

PubMed

Chen, Z H; Yeung, S Y; Li, H; Qian, J C; Zhang, W J; Li, Y Y; Bello, I

2012-05-21

ZnO/Zn(1-x)Pb(x)Se core-shell nanowires (NWs) have been synthesized by a solution based surface ion transfer method at various temperatures. The energy dispersive spectroscopic (EDS) mapping of single NWs suggests that the Zn, Pb and Se atoms are uniformly distributed in their shell layers. The ternary Zn(1-x)Pb(x)Se layers with tunable bandgaps extend the band-edge of optical absorption from 450 nm to 700 nm contrasting with the binary ZnSe layers. The ultraviolet photoelectron spectroscopic (UPS) analysis reveals a transition from the type I to type II band alignment when the x fraction decreases from 0.66 to the value of 0.36 in the nanoshell layers. This quantitative investigation of electronic energy levels at ZnO and Zn(1-x)Pb(x)Se interfaces indicates that the proper type II band alignment is well suited for photovoltaic energy conversion. The photovoltaic cells comprising a ZnO/Zn(1-x)Pb(x)Se nano-heterojunction with the optimized Pb content are expected to be more efficient than the devices sensitized by binary ZnSe or PbSe.

Quasi 2D Ultrahigh Carrier Density in a Complex Oxide Broken Gap Heterojunction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, Peng; Droubay, Timothy C.; Jeong, Jong S.

2016-01-21

Two-dimensional (2D) ultra-high carrier densities at complex oxide interfaces are of considerable current research interest for novel plasmonic and high charge-gain devices. However, the highest 2D electron density obtained in oxide heterostructures is thus far limited to 3×1014 cm-2 (½ electron/unit cell/interface) at GdTiO3/SrTiO3 interfaces, and is typically an order of magnitude lower at LaAlO3/SrTiO3 interfaces. Here we show that carrier densities much higher than 3×1014 cm-2 can be achieved via band engineering. Transport measurements for 3 nm SrTiO3/t u.c. NdTiO3/3 nm SrTiO3/LSAT (001) show that charge transfer significantly in excess of the value expected from the polar discontinuity modelmore » occurs for higher t values. The carrier density remains unchanged, and equivalent to ½ electron/unit cell/interface for t < 6 unit cells. However, above a critical NdTiO3 thickness of 6 u.c., electrons from the valence band of NdTiO3 spill over into the SrTiO3 conduction band as a natural consequence of the band alignment. An atomistic model consistent with first-principle calculations and experimental results is proposed for the charge transfer mechanisms. These results may provide an exceptional route to the realization of the room-temperature oxide electronics.« less

Defect states at organic-inorganic interfaces: Insight from first principles calculations for pentaerythritol tetranitrate on MgO surface

NASA Astrophysics Data System (ADS)

Tsyshevsky, Roman V.; Rashkeev, Sergey N.; Kuklja, Maija M.

2015-07-01

Light-responsive organic-inorganic interfaces offer experimental opportunities that are otherwise difficult to achieve. Since laser light can be manipulated very precisely, it becomes possible to engineer selective, predictive, and highly controlled interface properties. Photochemistry of organic-inorganic energetic interfaces is a rapidly emerging research field in which energy absorption and interface stability mechanisms have yet to be established. To explore the interaction of the laser irradiation with molecular materials, we performed first principle calculations of a prototype organic-inorganic interface between a nitroester (pentaerythritol tetranitrate, PETN, C5H8N4O12) and a magnesium oxide (MgO) surface. We found that the light absorption is defined by the band alignment between interface components and interfacial charge transfer coupled with electronic states in the band gap, generated by oxide surface defects. Hence the choice of an oxide substrate and its morphology makes the optical absorption tunable and governs both the energy accumulation and energy release at the interface. The obtained results offer a possible consistent interpretation of experiments on selective laser initiation of energetic materials, which reported that the presence of metal oxide additives triggered the photoinitiation by excitation energy much lower than the band gap. We suggest that PETN photodecomposition is catalyzed by oxygen vacancies (F0 centers) at the MgO surface. Our conclusions predict ways for a complete separation of thermo- and photo-stimulated interface chemistry of molecular materials, which is imperative for highly controllable fast decomposition and was not attainable before. The methodology described here can be applied to any type of molecular material/wide band gap dielectric interfaces. It provides a solid basis for novel design and targeted improvements of organic-inorganic interfaces with desired properties that promise to enable vastly new concepts of energy storage and conversion, photocatalysis, and molecular electronics.

Alignment of defect levels and band edges through hybrid functionals: Effect of screening in the exchange term

NASA Astrophysics Data System (ADS)

Komsa, Hannu-Pekka; Broqvist, Peter; Pasquarello, Alfredo

2010-05-01

We investigate how various treatments of exact exchange affect defect charge transition levels and band edges in hybrid functional schemes for a variety of systems. We distinguish the effects of long-range vs short-range exchange and of local vs nonlocal exchange. This is achieved by the consideration of a set of four functionals, which comprise the semilocal Perdew-Burke-Ernzerhof (PBE) functional, the PBE hybrid (PBE0), the Heyd-Scuseria-Ernzerhof (HSE) functional, and a hybrid derived from PBE0 in which the Coulomb kernel in the exact exchange term is screened as in the HSE functional but which, unlike HSE, does not include a local expression compensating for the loss of the long-range exchange. We find that defect levels in PBE0 and in HSE almost coincide when aligned with respect to a common reference potential, due to the close total-energy differences in the two schemes. At variance, the HSE band edges determined within the same alignment scheme are found to shift significantly with respect to the PBE0 ones: the occupied and the unoccupied states undergo shifts of about +0.4eV and -0.4eV , respectively. These shifts are found to vary little among the materials considered. Through a rationale based on the behavior of local and nonlocal long-range exchange, this conclusion is generalized beyond the class of materials used in this study. Finally, we explicitly address the practice of tuning the band gap by adapting the fraction of exact exchange incorporated in the functional. When PBE0-like and HSE-like functionals are tuned to yield identical band gaps, their respective results for the positions of defect levels within the band gap and for the band alignments at interfaces are found to be very close.

First-principles calculation of electronic energy level alignment at electrochemical interfaces

NASA Astrophysics Data System (ADS)

Azar, Yavar T.; Payami, Mahmoud

2017-08-01

Energy level alignment at solid-solvent interfaces is an important step in determining the properties of electrochemical systems. The positions of conduction and valence band edges of a semiconductor are affected by its environment. In this study, using first-principles DFT calculation, we have determined the level shifts of the semiconductors TiO2 and ZnO at the interfaces with MeCN and DMF solvent molecules. The level shifts of semiconductor are obtained using the potential difference between the clean and exposed surfaces of asymmetric slabs. In this work, neglecting the effects of present ions in the electrolyte solution, we have shown that the solvent molecules give rise to an up-shift for the levels, and the amount of this shift varies with coverage. It is also shown that the shapes of density of states do not change sensibly near the gap. Molecular dynamics simulations of the interface have shown that at room temperatures the semiconductor surface is not fully covered by the solvent molecules, and one must use intermediate values in an static calculations.

Tuning band alignment by CdS layers using a SILAR method to enhance TiO2/CdS/CdSe quantum-dot solar-cell performance.

PubMed

Zhang, Bingkai; Zheng, Jiaxin; Li, Xiaoning; Fang, Yanyan; Wang, Lin-Wang; Lin, Yuan; Pan, Feng

2016-04-28

We report tuning band alignment by optimized CdS layers using a SILAR method to achieve the recorded best performance with about 6% PCE in TiO2/CdS/CdSe QDSSCs. Combining experimental and theoretical studies, we find that a better lattices match between CdS and TiO2 assists the growth of CdSe, and the combined effect of charge transfer and surface dipole moment at the TiO2/CdS/CdSe interface shifts the energy levels of TiO2 upward and increases Voc of the solar cells. More importantly, the band gap of CdS buffer layers is sensitive to the distortion induced by lattice mismatch and numbers of CdS layers. For example, the barrier for charge transfer disappears when there are more than 4 layers of CdS, facilitating the charge injection from CdSe to TiO2.

Narrow Band Gap Lead Sulfide Hole Transport Layers for Quantum Dot Photovoltaics.

PubMed

Zhang, Nanlin; Neo, Darren C J; Tazawa, Yujiro; Li, Xiuting; Assender, Hazel E; Compton, Richard G; Watt, Andrew A R

2016-08-24

The band structure of colloidal quantum dot (CQD) bilayer heterojunction solar cells is optimized using a combination of ligand modification and QD band gap control. Solar cells with power conversion efficiencies of up to 9.33 ± 0.50% are demonstrated by aligning the absorber and hole transport layers (HTL). Key to achieving high efficiencies is optimizing the relative position of both the valence band and Fermi energy at the CQD bilayer interface. By comparing different band gap CQDs with different ligands, we find that a smaller band gap CQD HTL in combination with a more p-type-inducing CQD ligand is found to enhance hole extraction and hence device performance. We postulate that the efficiency improvements observed are largely due to the synergistic effects of narrower band gap QDs, causing an upshift of valence band position due to 1,2-ethanedithiol (EDT) ligands and a lowering of the Fermi level due to oxidation.

Band alignment investigations of heterostructure NiO/TiO2 nanomaterials used as efficient heterojunction earth-abundant metal oxide photocatalysts for hydrogen production.

PubMed

Uddin, Md T; Nicolas, Y; Olivier, C; Jaegermann, W; Rockstroh, N; Junge, H; Toupance, T

2017-07-26

Earth-abundant NiO/anatase TiO 2 heteronanostructures were prepared by a straightforward one-pot sol-gel synthetic route followed by a suitable thermal post-treatment. The resulting 0.1-4 wt% NiO-decorated anatase TiO 2 nanoparticles were characterized by X-ray diffraction, electron microscopy, Raman and UV-visible spectroscopy and N 2 sorption analysis, and showed both nanocrystallinity and mesoporosity. The careful determination of the energy band alignment diagram by a suitable combination of XPS/UPS and absorption spectroscopy data revealed significant band bending at the interface of the p-n NiO/anatase TiO 2 heterojunction nanoparticles. Furthermore, these heterojunction photocatalysts exhibited an improved photocatalytic activity in H 2 production by methanol photoreforming compared to pure anatase TiO 2 and commercial P25. Thus, an average H 2 production rate of 2693 μmol h -1 g -1 was obtained for the heterojunction of a 1 wt% NiO/anatase photocatalyst, which is one of the most efficient NiO/anatase TiO 2 systems ever reported. An enhanced dissociation efficiency of the photogenerated electron-hole pairs resulting from an internal electric field developed at the interface of the NiO/anatase TiO 2 p-n heterojunctions is suggested to be the reason of this enhanced photocatalytic activity.

Theory of Covalent Adsorbate Frontier Orbital Energies on Functionalized Light-Absorbing Semiconductor Surfaces.

PubMed

Yu, Min; Doak, Peter; Tamblyn, Isaac; Neaton, Jeffrey B

2013-05-16

Functional hybrid interfaces between organic molecules and semiconductors are central to many emerging information and solar energy conversion technologies. Here we demonstrate a general, empirical parameter-free approach for computing and understanding frontier orbital energies - or redox levels - of a broad class of covalently bonded organic-semiconductor surfaces. We develop this framework in the context of specific density functional theory (DFT) and many-body perturbation theory calculations, within the GW approximation, of an exemplar interface, thiophene-functionalized silicon (111). Through detailed calculations taking into account structural and binding energetics of mixed-monolayers consisting of both covalently attached thiophene and hydrogen, chlorine, methyl, and other passivating groups, we quantify the impact of coverage, nonlocal polarization, and interface dipole effects on the alignment of the thiophene frontier orbital energies with the silicon band edges. For thiophene adsorbate frontier orbital energies, we observe significant corrections to standard DFT (∼1 eV), including large nonlocal electrostatic polarization effects (∼1.6 eV). Importantly, both results can be rationalized from knowledge of the electronic structure of the isolated thiophene molecule and silicon substrate systems. Silicon band edge energies are predicted to vary by more than 2.5 eV, while molecular orbital energies stay similar, with the different functional groups studied, suggesting the prospect of tuning energy alignment over a wide range for photoelectrochemistry and other applications.

Emitter/absorber interface of CdTe solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Tao; Kanevce, Ana; Sites, James R.

The performance of CdTe solar cells can be very sensitive to their emitter/absorber interfaces, especially for high-efficiency cells with improved bulk properties. When interface defect states are located at efficient recombination energies, performance losses from acceptor-type interface defects can be significant. Numerical simulations show that the emitter/absorber band alignment, the emitter doping and thickness, and the defect properties of the interface (i.e. defect density, defect type, and defect energy) can all play significant roles in the interface recombination. In particular, a type I heterojunction with small conduction-band offset (0.1 eV /= 0.4 eV), however, can impede electron transport and leadmore » to a reduction of photocurrent and fill-factor. In contrast to the spike, a 'cliff' (.delta..EC < 0 eV) is likely to allow many holes in the vicinity of the interface, which will assist interface recombination and result in a reduced open-circuit voltage. In addition, a thin and highly-doped emitter can invert the absorber, form a large hole barrier, and decrease device performance losses due to high interface defect density. CdS is the most common emitter material used in CdTe solar cells, but the CdS/CdTe interface is in the cliff category and is not favorable from the band-offset perspective. Other n-type emitter choices, such as (Mg,Zn)O, Cd(S,O), or (Cd,Mg)Te, can be tuned by varying the elemental ratio for an optimal positive value of ..delta..EC. These materials are predicted to yield higher voltages and would therefore be better candidates for the CdTe-cell emitter.« less

High-pressure needle interface for thermoplastic microfluidics.

PubMed

Chen, C F; Liu, J; Hromada, L P; Tsao, C W; Chang, C C; DeVoe, D L

2009-01-07

A robust and low dead volume world-to-chip interface for thermoplastic microfluidics has been developed. The high pressure fluidic port employs a stainless steel needle inserted into a mating hole aligned to an embedded microchannel, with an interference fit used to increase pressure resistance. Alternately, a self-tapping threaded needle screwed into a mating hole is also demonstrated. In both cases, the flat bottom needle ports seat directly against the microchannel substrate, ensuring low interfacial dead volumes. Low dispersion is observed for dye bands passing the interfaces. The needle ports offer sufficient pull-out forces for applications such as liquid chromatography that require high internal fluid pressures, with the epoxy-free interfaces compatible with internal microchannel pressures above 40 MPa.

Sputter deposition of indium tin oxide onto zinc pthalocyanine: Chemical and electronic properties of the interface studied by photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Gassmann, Jürgen; Brötz, Joachim; Klein, Andreas

2012-02-01

The interface chemistry and the energy band alignment at the interface formed during sputter deposition of transparent conducting indium tin oxide (ITO) onto the organic semiconductor zinc phtalocyanine (ZnPc), which is important for inverted, transparent, and stacked organic light emitting diodes, is studied by in situ photoelectron spectroscopy (XPS and UPS). ITO was sputtered at room temperature and a low power density with a face to face arrangement of the target and substrate. With these deposition conditions, no chemical reaction and a low barrier height for charge injection at this interface are observed. The barrier height is comparable to those observed for the reverse deposition sequence, which also confirms the absence of sputter damage.

Interfacial Coupling Effect on Electron Transport in MoS2/SrTiO3 Heterostructure: An Ab-initio Study.

PubMed

Bano, Amreen; Gaur, N K

2018-01-15

A variety of theoretical and experimental works have reported several potential applications of MoS 2 monolayer based heterostructures (HSs) such as light emitting diodes, photodetectors and field effect transistors etc. In the present work, we have theoretically performed as a model case study, MoS 2 monolayer deposited over insulating SrTiO 3 (001) to study the band alignment at TiO 2 termination. The interfacial characteristics are found to be highly dependent on the interface termination. With an insulating oxide material, a significant band gap (0.85eV) is found in MoS 2 /TiO 2 interface heterostructure (HS). A unique electronic band profile with an indirect band gap (0.67eV) is observed in MoS 2 monolayer when confined in a cubic environment of SrTiO 3 (STO). Adsorption analysis showed the chemisorption of MoS 2 on the surface of STO substrate with TiO 2 termination which is justified by the charge density calculations that shows the existence of covalent bonding at the interface. The fabrication of HS of such materials paves the path for developing the unprecedented 2D materials with exciting properties such as semiconducting devices, thermoelectric and optoelectronic applications.

Electronic structure investigation of atomic layer deposition ruthenium(oxide) thin films using photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Schaefer, Michael; Schlaf, Rudy

2015-08-01

Analyzing and manipulating the electronic band line-up of interfaces in novel micro- and nanoelectronic devices is important to achieve further advancement in this field. Such band alignment modifications can be achieved by introducing thin conformal interfacial dipole layers. Atomic layer deposition (ALD), enabling angstrom-precise control over thin film thickness, is an ideal technique for this challenge. Ruthenium (Ru0) and its oxide (RuO2) have gained interest in the past decade as interfacial dipole layers because of their favorable properties like metal-equivalent work functions, conductivity, etc. In this study, initial results of the electronic structure investigation of ALD Ru0 and RuO2 films via photoemission spectroscopy are presented. These experiments give insight into the band alignment, growth behavior, surface structure termination, and dipole formation. The experiments were performed in an integrated vacuum system attached to a home-built, stop-flow type ALD reactor without exposing the samples to the ambient in between deposition and analysis. Bis(ethylcyclopentadienyl)ruthenium(II) was used as precursor and oxygen as reactant. The analysis chamber was outfitted with X-ray photoemission spectroscopy (LIXPS, XPS). The determined growth modes are consistent with a strong growth inhibition situation with a maximum average growth rate of 0.21 Å/cycle for RuO2 and 0.04 Å/cycle for Ru.0 An interface dipole of up to -0.93 eV was observed, supporting the assumption of a strongly physisorbed interface. A separate experiment where the surface of a RuO film was sputtered suggests that the surface is terminated by an intermediate, stable, non-stoichiometric RuO2/OH compound whose surface is saturated with hydroxyl groups.

Photovoltaic Performance and Interface Behaviors of Cu(In,Ga)Se2 Solar Cells with a Sputtered-Zn(O,S) Buffer Layer by High-Temperature Annealing.

PubMed

Wi, Jae-Hyung; Kim, Tae Gun; Kim, Jeong Won; Lee, Woo-Jung; Cho, Dae-Hyung; Han, Won Seok; Chung, Yong-Duck

2015-08-12

We selected a sputtered-Zn(O,S) film as a buffer material and fabricated a Cu(In,Ga)Se2 (CIGS) solar cell for use in monolithic tandem solar cells. A thermally stable buffer layer was required because it should withstand heat treatment during processing of top cell. Postannealing treatment was performed on a CIGS solar cell in vacuum at temperatures from 300-500 °C to examine its thermal stability. Serious device degradation particularly in VOC was observed, which was due to the diffusion of thermally activated constituent elements. The elements In and Ga tend to out-diffuse to the top surface of the CIGS, while Zn diffuses into the interface of Zn(O,S)/CIGS. Such rearrangement of atomic fractions modifies the local energy band gap and band alignment at the interface. The notch-shape induced at the interface after postannealing could function as an electrical trap during electron transport, which would result in the reduction of solar cell efficiency.

p-GaN/n-ZnO heterojunction nanowires: optoelectronic properties and the role of interface polarity.

PubMed

Schuster, Fabian; Laumer, Bernhard; Zamani, Reza R; Magén, Cesar; Morante, Joan Ramon; Arbiol, Jordi; Stutzmann, Martin

2014-05-27

In this work, simulations of the electronic band structure of a p-GaN/n-ZnO heterointerface are presented. In contrast to homojunctions, an additional energy barrier due to the type-II band alignment hinders the flow of majority charge carriers in this heterojunction. Spontaneous polarization and piezoelectricity are shown to additionally affect the band structure and the location of the recombination region. Proposed as potential UV-LEDs and laser diodes, p-GaN/n-ZnO heterojunction nanowires were fabricated by plasma-assisted molecular beam epitaxy (PAMBE). Atomic resolution annular bright field scanning transmission electron microscopy (STEM) studies reveal an abrupt and defect-free heterointerface with a polarity inversion from N-polar GaN to Zn-polar ZnO. Photoluminescence measurements show strong excitonic UV emission originating from the ZnO-side of the interface as well as stimulated emission in the case of optical pumping above a threshold of 55 kW/cm(2).

Topological interface states in the natural heterostructure (PbSe)5(Bi2Se3 )6 with BiPb defects

NASA Astrophysics Data System (ADS)

Momida, Hiroyoshi; Bihlmayer, Gustav; Blügel, Stefan; Segawa, Kouji; Ando, Yoichi; Oguchi, Tamio

2018-01-01

We study theoretically the electronic band structure of (PbSe) 5(Bi2Se3 )6, which consists of an ordinary insulator PbSe and a topological insulator Bi2Se3 . The first-principles calculations show that this material has a gapped Dirac-cone energy dispersion inside the bulk, which originates from the topological states of Bi2Se3 layers encapsulated by PbSe layers. Furthermore, we calculate the band structures of (BixPb1 -xSe )5(Bi2Se3 )6 with BiPb antisite defects included in the PbSe layers. The result shows that a high density of BiPb defects can exist in real materials, consistent with the experimentally estimated x of more than 30%. The BiPb defects strongly modify the band alignment between Bi2Se3 and PbSe layers, while the topological interface states of Bi2Se3 are kept as a gapped Dirac-cone-like dispersion.

Electronic structure of PPP@ZnO from all-electron quasiarticle calculations

NASA Astrophysics Data System (ADS)

Höffling, Benjamin; Nabok, Dimitri; Draxl, Claudia; Condensed Matter Theory Group, Humboldt University Berlin Team

We investigate the electronic properties of poly(para-phenylene) (PPP) adsorbed on the non-polar (001) surface of rocksalt (rs) ZnO using all-electron density functional theory (DFT) as well as quasiparticle (QP) calculations within the GW approach. A particular focus is put on the electronic band discontinuities at the interface, where we investigate the impact of quantum confinement, molecular polarization, and charge rearrangement. For our prototypical system, PPP@ZnO, we find a type-I heterostructure. Comparison of the band offsets derived from a QP-treatment of the hybrid system with predictions based on mesoscopic methods, like the Shockley-Anderson model or alignment via the electrostatic potential, reveals the inadequacy of these simple approaches for the prediction of the electronic structure of such inorganic/organic heterosystems. Finally, we explore the optical excitations of the interface compared to the features of the pristine components and discuss the methodological implications for the ab-initio treatment of interface electronics.

The effects of gravity level during directional solidification on the microstructure of hypermonotectic Al-In-Sn alloys

NASA Technical Reports Server (NTRS)

Curreri, P. A.; Kaukler, W. F.

1986-01-01

Five hypermonotectic Al-In-Sn compositions were directionally solidified in a Bridgman-type furnace at normal gravity and during aircraft low-gravity maneuvers. The tendency of the Al-30In alloy to form an indium-rich band at the start of unidirectional growth (SUG) made it difficult to study the integration of L sub 2 into the solidification interface. Hypermonotectic compositions closer to monotectic slightly hypermonotectic caused only a partial band on L sub 2 to form at SUG and allowed the study of such variables as gravity, composition, and monotectic dome height on integration of excess L sub 2 into the solid plus L sub 2 interface. It was found that formation of aligned composite structures for the Al-In-Sn system is not only a function of G and R but also of the degree to which the composition varies from monotectic. Most of the aligned fibrous structures formed from hypermonotectic Al-In-Sn had spacings that were of the order of irregular fibrous structures reported for on monotectic Al-In-Sn. The spacings for the large fibers and aligned globules found for ground and low-gravity processed Al-In-18-Sn-22, respectively, were significantly larger than the others measured and were of the order expected for cell spacings under the growth conditions utilized. It was found that the integration into the solidification front of excess L sub 2 in low gravity was a function of the Sn composition of the alloy.

ZnO/Sn:In2O3 and ZnO/CdTe band offsets for extremely thin absorber photovoltaics

NASA Astrophysics Data System (ADS)

Kaspar, T. C.; Droubay, T.; Jaffe, J. E.

2011-12-01

Band alignments were measured by x-ray photoelectron spectroscopy for thin films of ZnO on polycrystalline Sn:In2O3 (ITO) and single crystal CdTe. Hybrid density functional theory calculations of epitaxial zinc blende ZnO(001) on CdTe(001) were performed to compare with experiment. A conduction band (CB) offset of -0.6 eV was measured for ZnO/ITO, which is larger than desired for efficient electron injection. For ZnO/CdTe, the experimental conduction band offset of 0.25 eV is smaller than the calculated value of 0.67 eV, possibly due to the TeOx layer at the ZnO/CdTe interface. The measured conduction band offset for ZnO/CdTe is favorable for photovoltaic devices.

Band alignment and interfacial chemical structure of the HfLaO/InGaZnO4 heterojunction investigated by x-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Qian, Ling-Xuan; Wu, Ze-Han; Zhang, Yi-Yu; Liu, Yuan; Song, Jia-Qi; Liu, Xing-Zhao; Li, Yan-Rong

2017-04-01

Amorphous InGaZnO4 thin film transistors (a-IGZO TFTs) with HfLaO gate dielectrics have been widely demonstrated to possess extremely excellent electrical characteristics, and thus show great potential for applications in various next-generation electronic products. Nevertheless, the in-depth understanding of HfLaO/IGZO interfacial features is still lacking, which makes further device optimization lack clear guidance. In this work, the band alignment and interfacial chemical structure of a sputtering-prepared HfLaO/IGZO heterojunction was investigated through x-ray photoelectron spectroscopy. The valence and conduction band offsets (ΔE v and ΔE c) at the interface were determined to be 0.57 eV and 1.48 eV, respectively. The relatively large ΔE v is mainly attributed to the formation of the interfacial layer (IL) and thus the upward band bending from IGZO to the surface of HfLaO. Furthermore, it was found that the oxygen vacancies on the surface of IGZO were significantly suppressed upon the deposition of HfLaO, which not only explained the previously reported ultrahigh performance of a-IGZO/HfLaO TFTs to some extent, but also additionally validated the formation of the IL. Our findings have successfully revealed the importance of ILs in modifying the band alignment and interfacial trap states of HfLaO/IGZO heterojunctions, thus suggesting a potential route to further optimizing a-IGZO/HfLaO TFTs so as to satisfy the requirements of next-generation technologies.

Beyond 11% efficient sulfide kesterite Cu 2Zn xCd 1–xSnS 4 solar cell: Effects of cadmium alloying

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yan, Chang; Sun, Kaiwen; Huang, Jialiang

2017-04-03

Here, kesterite Cu 2ZnSnS 4 (CZTS) thin-film solar cells have drawn worldwide attention because of outstanding performance and earth-abundant constituents. However, problems such as coexistence of complex secondary phases, the band tailing issue, short minority lifetime, bulk defects, and undesirable band alignment at p-n interfaces need to be addressed for further efficiency improvement. In this regard, Cd alloying shows promise for dealing with some of these problems. In this work, a beyond 11% efficient Cd-alloyed CZTS solar cell is achieved, and the effects of Cd-alloying and mechanism underpinning the performance improvement have been investigated. The introduction of Cd can significantlymore » reduce the band tailing issue, which is confirmed by the reduction in the difference between the photoluminescence peak and optical band gap (E g) as well as decreased Urbach energy. The microstructure, minority lifetime, and electrical properties of CZTS absorber are greatly improved by Cd alloying. Further XPS analyses show that the partial Cd alloying slightly reduces the band gap of CZTS via elevating the valence band maximum of CZTS. This suggests that there are opportunities for further efficiency improvement by engineering the absorber and the associated interface with the buffer.« less

Interfaces of high-efficiency kesterite Cu2ZnSnS(e)4 thin film solar cells

NASA Astrophysics Data System (ADS)

Gao, Shoushuai; Jiang, Zhenwu; Wu, Li; Ao, Jianping; Zeng, Yu; Sun, Yun; Zhang, Yi

2018-01-01

Cu2ZnSnS(e)4 (CZTS(e)) solar cells have attracted much attention due to the elemental abundance and the non-toxicity. However, the record efficiency of 12.6% for Cu2ZnSn(S,Se)4 (CZTSSe) solar cells is much lower than that of Cu(In,Ga)Se2 (CIGS) solar cells. One crucial reason is the recombination at interfaces. In recent years, large amount investigations have been done to analyze the interfacial problems and improve the interfacial properties via a variety of methods. This paper gives a review of progresses on interfaces of CZTS(e) solar cells, including: (1) the band alignment optimization at buffer/CZTS(e) interface, (2) tailoring the thickness of MoS(e)2 interfacial layers between CZTS(e) absorber and Mo back contact, (3) the passivation of rear interface, (4) the passivation of front interface, and (5) the etching of secondary phases.

Influence of energy band alignment in mixed crystalline TiO2 nanotube arrays: good for photocatalysis, bad for electron transfer

NASA Astrophysics Data System (ADS)

Mohammadpour, Raheleh

2017-12-01

Despite the wide application ranges of TiO2, the precise explanation of the charge transport dynamic through a mixed crystal phase of this semiconductor has remained elusive. Here, in this research, mixed-phase TiO2 nanotube arrays (TNTAs) consisting of anatase and 0-15% rutile phases has been formed through various annealing processes and employed as a photoelectrode of a photovoltaic cell. Wide ranges of optoelectronic experiments have been employed to explore the band alignment position, as well as the depth and density of trap states in TNTAs. Short circuit potential, as well as open circuit potential measurements specified that the band alignment of more than 0.2 eV exists between the anatase and rutile phase Fermi levels, with a higher electron affinity for anatase; this can result in a potential barrier in crystallite interfaces and the deterioration of electron mobility through mixed phase structures. Moreover, a higher density of shallow localized trap states below the conduction band with more depth (133 meV in anatase to 247 meV in 15% rutile phase) and also deep oxygen vacancy traps have been explored upon introducing the rutile phase. Based on our results, employing TiO2 nanotubes as just the electron transport medium in mixed crystalline phases can deteriorate the charge transport mechanism, however, in photocatalytic applications when both electrons and holes are present, a robust charge separation in crystalline anatase/rutile interphases will result in better performances.

Investigation on the interfacial chemical state and band alignment for the sputtering-deposited CaF2/p-GaN heterojunction by angle-resolved X-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Zhang, Kexiong; Liao, Meiyong; Sumiya, Masatomo; Koide, Yasuo; Sang, Liwen

2016-11-01

The interfacial chemical state and the band alignment of the sputtering-deposited CaF2/p-GaN hetero-structure were investigated by angle-resolved X-ray photoelectron spectroscopy. The dependence of Ga 3p core-level positions on the collection angles proves that the downward band bending of p-GaN is reduced from 1.51 to 0.85 eV after the deposition of CaF2, which may be due to the reduction of Mg-Ga-O-related interface states by the oxygen-free deposition of CaF2. The band gap of sputtering-deposited CaF2 is estimated to be about 7.97 eV with a potential gradient of 0.48 eV obtained by the variation of the Ca 2p3/2 position on different collection angles. By taking into account the p-GaN surface band bending and potential gradient in the CaF2 layer, large valence and conduction band offsets of 2.66 ± 0.20 and 1.92 ± 0.20 eV between CaF2 and p-GaN are obtained. These results indicate that CaF2 is a promising gate dielectric layer on the p-GaN for the application of metal-insulator-semiconductor devices.

Width-Dependent Band Gap in Armchair Graphene Nanoribbons Reveals Fermi Level Pinning on Au(111)

PubMed Central

2017-01-01

We report the energy level alignment evolution of valence and conduction bands of armchair-oriented graphene nanoribbons (aGNR) as their band gap shrinks with increasing width. We use 4,4″-dibromo-para-terphenyl as the molecular precursor on Au(111) to form extended poly-para-phenylene nanowires, which can subsequently be fused sideways to form atomically precise aGNRs of varying widths. We measure the frontier bands by means of scanning tunneling spectroscopy, corroborating that the nanoribbon’s band gap is inversely proportional to their width. Interestingly, valence bands are found to show Fermi level pinning as the band gap decreases below a threshold value around 1.7 eV. Such behavior is of critical importance to understand the properties of potential contacts in GNR-based devices. Our measurements further reveal a particularly interesting system for studying Fermi level pinning by modifying an adsorbate’s band gap while maintaining an almost unchanged interface chemistry defined by substrate and adsorbate. PMID:29049879

First principles calculations of La2O3/GaAs interface properties under biaxial strain and hydrostatic pressure

NASA Astrophysics Data System (ADS)

Shi, Li-Bin; Li, Ming-Biao; Xiu, Xiao-Ming; Liu, Xu-Yang; Zhang, Kai-Cheng; Li, Chun-Ran; Dong, Hai-Kuan

2017-04-01

La2O3 is a potential dielectric material with high permittivity (high-κ) for metal-oxide-semiconductor (MOS) devices. However, band offsets and oxide defects should still be concerned. Smaller band offsets and carrier traps increase leakage current, and degenerate performance of the devices. In this paper, the interface behaviors of La2O3/GaAs under biaxial strain and hydrostatic pressure are investigated, which is performed by first principles calculations based on density functional theory (DFT). Strain engineering is attempted to improve performance of the metal/La2O3/GaAs devices. First of all, we creatively realize band alignment of La2O3/GaAs interface under biaxial strain and hydrostatic pressure. The proper biaxial tensile strain can effectively increase valence band offsets (VBO) and conduction band offsets (CBO), which can be used to suppress leakage current. However, the VBO will decrease with the increase of hydrostatic pressure, indicating that performance of the devices is degenerated. Then, a direct tunneling leakage current model is used to investigate current and voltage characteristics of the metal/La2O3/GaAs. The impact of biaxial strain and hydrostatic pressure on leakage current is discussed. At last, formation energies and transition levels of oxygen interstitial (Oi) and oxygen vacancy (VO) in La2O3 are assessed. We investigate how they will affect performance of the devices.

Investigation of the interface characteristics of Y2O3/GaAs under biaxial strain, triaxial strain, and non-strain conditions

NASA Astrophysics Data System (ADS)

Shi, Li-Bin; Liu, Xu-Yang; Dong, Hai-Kuan

2016-09-01

We investigate the interface behaviors of Y2O3/GaAs under biaxial strain, triaxial strain, and non-strain conditions. This study is performed by first principles calculations based on density functional theory (DFT). First of all, the biaxial strain is realized by changing the lattice constants in ab plane. Averaged electrostatic potential (AEP) is aligned by establishing Y2O3 and GaAs (110) surfaces. The band offsets of Y2O3/GaAs interface under biaxial strain are investigated by generalized gradient approximation and Heyd-Scuseria-Ernzerhof (HSE) functionals. The interface under biaxial strain is suitable for the design of metal oxide semiconductor (MOS) devices because the valence band offsets (VBO) and conduction band offsets (CBO) are larger than 1 eV. Second, the triaxial strain is applied to Y2O3/GaAs interface by synchronously changing the lattice constants in a, b, and c axis. The band gaps of Y2O3 and GaAs under triaxial strain are investigated by HSE functional. We compare the VBO and CBO under triaxial strain with those under biaxial strain. Third, in the absence of lattice strain, the formation energies, charge state switching levels, and migration barriers of native defects in Y2O3 are assessed. We investigate how they will affect the MOS device performance. It is found that VO+2 and Oi-2 play a very dangerous role in MOS devices. Finally, a direct tunneling leakage current model is established. The model is used to analyze current and voltage characteristics of the metal/Y2O3/GaAs.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yun, Dong-Jin; Chung, JaeGwan; Jung, Changhoon

The material arrangement and energy level alignment of an organic bilayer comprising of phenyl-c71-butyric-acid-methyl ester (PCBM-71) and pentacene were studied using ultraviolet photoelectron spectroscopy (UPS) and the argon gas cluster ion beam (GCIB) sputtering process. Although there is a small difference in the full width at half maximum of the carbon C 1s core level peaks and differences in the oxygen O 1s core levels of an X-ray photoemission spectroscopy spectra, these differences are insufficient to clearly distinguish between PCBM-71 and pentacene layers and to classify the interface and bulk regions. On the other hand, the valence band structures inmore » the UPS spectra contain completely distinct configurations for the PCBM-71 and pentacene layers, even when they have similar atomic compositions. According to the valence band structures of the PCBM-71/pentacene/electrodes, the highest unoccupied molecular orbital (HOMO) region of pentacene is at least 0.8 eV closer to the Fermi level than that of PCBM-71 and it does not overlap with any of the chemical states in the valence band structure of PCBM-71. Therefore, by just following the variations in the area of the HOMO region of pentacene, the interface/bulk regions of the PCBM/pentacene layers were distinctly categorized. Besides, the variation of valence band structures as a function of the Ar GCIB sputtering time fully corroborated with the surface morphologies observed in the atomic force microscope images. In summary, we believe that the novel approach, which involves UPS analysis in conjunction with Ar GCIB sputtering, can be one of the best methods to characterize the material distribution and energy level alignments of stacks of organic layers.« less

Cd-free buffer layer materials on Cu2ZnSn(SxSe1-x)4: Band alignments with ZnO, ZnS, and In2S3

NASA Astrophysics Data System (ADS)

Barkhouse, D. Aaron R.; Haight, Richard; Sakai, Noriyuki; Hiroi, Homare; Sugimoto, Hiroki; Mitzi, David B.

2012-05-01

The heterojunctions formed between Cu2ZnSn(SxSe1-x)4 (CZTSSe) and three Cd-free n-type buffers, ZnS, ZnO, and In2S3, were studied using femtosecond ultraviolet photoemission and photovoltage spectroscopy. The electronic properties including the Fermi level location at the interface, band bending in the CZTSSe substrate, and valence and conduction band offsets were determined and correlated with device properties. We also describe a method for determining the band bending in the buffer layer and demonstrate this for the In2S3/CZTSSe system. The chemical bath deposited In2S3 buffer is found to have near optimal conduction band offset (0.15 eV), enabling the demonstration of Cd-free In2S3/CZTSSe solar cells with 7.6% power conversion efficiency.

Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces

NASA Astrophysics Data System (ADS)

Colleoni, Davide; Pourtois, Geoffrey; Pasquarello, Alfredo

2017-03-01

In and Ga impurities substitutional to Al in the oxide layer resulting from diffusion out of the substrate are identified as candidates for electron traps under inversion at In0.53Ga0.47As/Al2O3 interfaces. Through density-functional calculations, these defects are found to be thermodynamically stable in amorphous Al2O3 and to be able to capture two electrons in a dangling bond upon breaking bonds with neighboring O atoms. Through a band alignment based on hybrid functional calculations, it is inferred that the corresponding defect levels lie at ˜1 eV above the conduction band minimum of In0.53Ga0.47As, in agreement with measured defect densities. These results support the technological importance of avoiding cation diffusion into the oxide layer.

Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water

DOE PAGES

Pham, Tuan Anh; Lee, Donghwa; Schwegler, Eric; ...

2014-11-17

By combining ab initio molecular dynamics simulations and many-body perturbation theory calculations of electronic energy levels, we determined the band edge positions of functionalized Si(111) surfaces in the presence of liquid water, with respect to vacuum and to water redox potentials. We considered surface terminations commonly used for Si photoelectrodes in water splitting experiments. We found that, when exposed to water, the semiconductor band edges were shifted by approximately 0.5 eV in the case of hydrophobic surfaces, irrespective of the termination. The effect of the liquid on band edge positions of hydrophilic surfaces was much more significant and determined bymore » a complex combination of structural and electronic effects. These include structural rearrangements of the semiconductor surfaces in the presence of water, changes in the orientation of interfacial water molecules with respect to the bulk liquid, and charge transfer at the interfaces, between the solid and the liquid. Our results showed that the use of many-body perturbation theory is key to obtain results in agreement with experiments; they also showed that the use of simple computational schemes that neglect the detailed microscopic structure of the solid–liquid interface may lead to substantial errors in predicting the alignment between the solid band edges and water redox potentials.« less

Spin-polarized two-dimensional electron gas at GdTi O3/SrTi O3 interfaces: Insight from first-principles calculations

NASA Astrophysics Data System (ADS)

Betancourt, J.; Paudel, T. R.; Tsymbal, E. Y.; Velev, J. P.

2017-07-01

Two-dimensional electron gases (2DEGs) at oxide interfaces have been a topic of intensive research due to their high carrier mobility and strong confinement. Additionally, strong correlations in the oxide materials can give rise to new and interesting physics, such as magnetism and metal-insulator transitions at the interface. Using first-principles calculations based on density functional theory, we demonstrate the presence of a highly spin-polarized 2DEG at the interface between the Mott insulator GdTi O3 and a band insulator SrTi O3 . The strong correlations in the dopant cause ferromagnetic alignment of the interface Ti atoms and result in a fully spin-polarized 2DEG. The 2DEG consists of two types of carriers distinguished by their orbital character. The majority of the interface charge is strongly localized on the Ti dx y orbitals at the interface and a smaller fraction resides on the delocalized Ti dx z ,y z states.

Dielectric collapse at the LaAlO 3/SrTiO 3 (001) heterointerface under applied electric field

DOE Office of Scientific and Technical Information (OSTI.GOV)

Minohara, M.; Hikita, Y.; Bell, C.

The fascinating interfacial transport properties at the LaAlO 3/SrTiO 3 heterointerface have led to intense investigations of this oxide system. Exploiting the large dielectric constant of SrTiO 3 at low temperatures, tunability in the interfacial conductivity over a wide range has been demonstrated using a back-gate device geometry. In order to understand the effect of back-gating, it is crucial to assess the interface band structure and its evolution with external bias. In this study, we report measurements of the gate-bias dependent interface band alignment, especially the confining potential profile, at the conducting LaAlO 3/SrTiO 3 (001) heterointerface using soft andmore » hard x-ray photoemission spectroscopy in conjunction with detailed model simulations. Depth-profiling analysis incorporating the electric field dependent dielectric constant in SrTiO 3 reveals that a significant potential drop on the SrTiO 3 side of the interface occurs within ~2 nm of the interface under negative gate-bias. These results demonstrate gate control of the collapse of the dielectric permittivity at the interface, and explain the dramatic loss of electron mobility with back-gate depletion.« less

Dielectric collapse at the LaAlO 3/SrTiO 3 (001) heterointerface under applied electric field

DOE PAGES

Minohara, M.; Hikita, Y.; Bell, C.; ...

2017-08-25

The fascinating interfacial transport properties at the LaAlO 3/SrTiO 3 heterointerface have led to intense investigations of this oxide system. Exploiting the large dielectric constant of SrTiO 3 at low temperatures, tunability in the interfacial conductivity over a wide range has been demonstrated using a back-gate device geometry. In order to understand the effect of back-gating, it is crucial to assess the interface band structure and its evolution with external bias. In this study, we report measurements of the gate-bias dependent interface band alignment, especially the confining potential profile, at the conducting LaAlO 3/SrTiO 3 (001) heterointerface using soft andmore » hard x-ray photoemission spectroscopy in conjunction with detailed model simulations. Depth-profiling analysis incorporating the electric field dependent dielectric constant in SrTiO 3 reveals that a significant potential drop on the SrTiO 3 side of the interface occurs within ~2 nm of the interface under negative gate-bias. These results demonstrate gate control of the collapse of the dielectric permittivity at the interface, and explain the dramatic loss of electron mobility with back-gate depletion.« less

Schottky barrier and band edge engineering via the interfacial structure and strain for the Pt/TiO2 heterostructure.

PubMed

Ma, Xiangchao; Wu, Xin; Wang, Yucheng; Dai, Ying

2017-07-19

Charge transfer across the Pt/TiO 2 interface, which is mainly determined by the interface Schottky barrier height (SBH), is an important process in the (photo)catalytic and electronic applications of the Pt/TiO 2 composite. Therefore, systematic investigation of the factors that affect the interface SBH is indispensable for understanding and optimizing its performance. In this work, a systematic study of the effects of the interfacial structure and strain on the SBH of the Pt/TiO 2 (001) interface has been carried out based on the first-principles calculations. The results of interface adhesion energy show that two different interfacial structures for the Pt/TiO 2 (001) heterointerface may exist experimentally, namely, O-Pt bonding and Ti-Pt bonding. Moreover, the interfacial structures result in not only different values for the SBH, but also different dependences of the SBH on strain. Detailed investigations show that these versatile modulations of the SBH with the structure and strain are mainly attributed to the strong dependence of the band edges of TiO 2 and the interfacial potential alignments on the strain and structure, suggesting that these results are general and may be applicable to other metal/TiO 2 heterostructures.

Energy-band alignment of (HfO2)x(Al2O3)1-x gate dielectrics deposited by atomic layer deposition on β-Ga2O3 (-201)

NASA Astrophysics Data System (ADS)

Yuan, Lei; Zhang, Hongpeng; Jia, Renxu; Guo, Lixin; Zhang, Yimen; Zhang, Yuming

2018-03-01

Energy band alignments between series band of Al-rich high-k materials (HfO2)x(Al2O3)1-x and β-Ga2O3 are investigated using X-Ray Photoelectron Spectroscopy (XPS). The results exhibit sufficient conduction band offsets (1.42-1.53 eV) in (HfO2)x(Al2O3)1-x/β-Ga2O3. In addition, it is also obtained that the value of Eg, △Ec, and △Ev for (HfO2)x(Al2O3)1-x/β-Ga2O3 change linearly with x, which can be expressed by 6.98-1.27x, 1.65-0.56x, and 0.48-0.70x, respectively. The higher dielectric constant and higher effective breakdown electric field of (HfO2)x(Al2O3)1-x compared with Al2O3, coupled with sufficient barrier height and lower gate leakage makes it a potential dielectric for high voltage β-Ga2O3 power MOSFET, and also provokes interest in further investigation of HfAlO/β-Ga2O3 interface properties.

In-situ growth of HfO2 on clean 2H-MoS2 surface: Growth mode, interface reactions and energy band alignment

NASA Astrophysics Data System (ADS)

Chen, Chang Pang; Ong, Bin Leong; Ong, Sheau Wei; Ong, Weijie; Tan, Hui Ru; Chai, Jian Wei; Zhang, Zheng; Wang, Shi Jie; Pan, Ji Sheng; Harrison, Leslie John; Kang, Hway Chuan; Tok, Eng Soon

2017-10-01

Room temperature growth of HfO2 thin film on clean 2H-MoS2 via plasma-sputtering of Hf-metal target in an argon/oxygen environment was studied in-situ using x-ray photoelectron spectroscopy (XPS). The deposited film was observed to grow akin to a layer-by-layer growth mode. At the onset of growth, a mixture of sulfate- and sulfite-like species (SOx2- where x = 3, 4), and molybdenum trioxide (MoO3), are formed at the HfO2/MoS2 interface. An initial decrease in binding energies for both Mo 3d and S 2p core-levels of the MoS2 substrate by 0.4 eV was also observed. Their binding energies, however, did not change further with increasing HfO2 thickness. There was no observable change in the Hf4f core-level binding energy throughout the deposition process. With increasing HfO2 deposition, MoO3 becomes buried at the interface while SOx2- was observed to be present in the film. The shift of 0.4 eV for both Mo 3d and S 2p core-levels of the MoS2 substrate can be attributed to a charge transfer from the substrate to the MoO3/SOx2--like interface layer. Consequently, the Type I heterojunction valence band offset (conduction band offset) becomes 1.7 eV (2.9 eV) instead of 1.3 eV (3.3 eV) expected from considering the bulk HfO2 and MoS2 valence band offset (conduction band offset). The formation of these states and its influence on band offsets will need to be considered in their device applications.

Band alignment and charge transfer predictions of ZnO/ZnX (X = S, Se or Te) interfaces applied to solar cells: a PBE+U theoretical study.

PubMed

Flores, Efracio Mamani; Gouvea, Rogério Almeida; Piotrowski, Maurício Jeomar; Moreira, Mário Lucio

2018-02-14

The engineering of semiconductor materials for the development of solar cells is of great importance today. Two topics are considered to be of critical importance for the efficiency of Grätzel-type solar cells, the efficiency of charge separation and the efficiency of charge carrier transfer. Thus, one research focus is the combination of semiconductor materials with the aim of reducing charge recombination, which occurs by spatial charge separation. From an experimental point of view, the combining of materials can be achieved by decorating a core with a shell of another material resulting in a core-shell system, which allows control of the desired photoelectronic properties. In this context, a computational simulation is mandatory for the atomistic understanding of possible semiconductor combinations and for the prediction of their properties. Considering the construction of ZnO/ZnX (X = S, Se or Te) interfaces, we seek to investigate the electronic influence of the shell (ZnX) on the core (ZnO) and, consequently, find out which of the interfaces would present the appropriate properties for (Grätzel-type) solar cell applications. To perform this study, we have employed density functional theory (DFT) calculations, considering the Perdew-Burke-Ernzerhof (PBE) functional. However, it is well-known that plain DFT fails to describe strong electronic correlated materials where, in general, an underestimation of the band gap is obtained. Thus, to obtain the correct description of the electronic properties, a Hubbard correction was employed, i.e. PBE+U calculations. The PBE+U methodology provided the correct electronic structure properties for bulk ZnO in good agreement with experimental values (99.4%). The ZnO/ZnX interfaces were built and were composed of six ZnO layers and two ZnX layers, which represents the decoration process. The core-shell band gap was 2.2 eV for ZnO/ZnS, ∼1.71 eV for ZnO/ZnSe and ∼0.95 eV for ZnO/ZnTe, which also exhibited a type-II band alignment. Bader charge analysis showed an accumulation of charges in the 6th layer of ZnO for the three ZnO/ZnX interfaces. On the basis of these results, we have proposed that ZnO/ZnS and ZnO/ZnSe core-shell structures can be applied as good candidates (with better efficiency) for photovoltaic devices.

Reduced interface recombination in Cu{sub 2}ZnSnS{sub 4} solar cells with atomic layer deposition Zn{sub 1−x}Sn{sub x}O{sub y} buffer layers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Platzer-Björkman, C.; Frisk, C.; Larsen, J. K.

2015-12-14

Cu{sub 2}ZnSnS{sub 4} (CZTS) solar cells typically include a CdS buffer layer in between the CZTS and ZnO front contact. For sulfide CZTS, with a bandgap around 1.5 eV, the band alignment between CZTS and CdS is not ideal (“cliff-like”), which enhances interface recombination. In this work, we show how a Zn{sub 1−x}Sn{sub x}O{sub y} (ZTO) buffer layer can replace CdS, resulting in improved open circuit voltages (V{sub oc}) for CZTS devices. The ZTO is deposited by atomic layer deposition (ALD), with a process previously developed for Cu(In,Ga)Se{sub 2} solar cells. By varying the ALD process temperature, the position of themore » conduction band minimum of the ZTO is varied in relation to that of CZTS. A ZTO process at 95 °C is found to give higher V{sub oc} and efficiency as compared with the CdS reference devices. For a ZTO process at 120 °C, where the conduction band alignment is expected to be the same as for CdS, the V{sub oc} and efficiency is similar to the CdS reference. Further increase in conduction band minimum by lowering the deposition temperature to 80 °C shows blocking of forward current and reduced fill factor, consistent with barrier formation at the junction. Temperature-dependent current voltage analysis gives an activation energy for recombination of 1.36 eV for the best ZTO device compared with 0.98 eV for CdS. We argue that the V{sub oc} of the best ZTO devices is limited by bulk recombination, in agreement with a room temperature photoluminescence peak at around 1.3 eV for both devices, while the CdS device is limited by interface recombination.« less

Interfacial electronic structures revealed at the rubrene/CH3NH3PbI3 interface.

PubMed

Ji, Gengwu; Zheng, Guanhaojie; Zhao, Bin; Song, Fei; Zhang, Xiaonan; Shen, Kongchao; Yang, Yingguo; Xiong, Yimin; Gao, Xingyu; Cao, Liang; Qi, Dong-Chen

2017-03-01

The electronic structures of rubrene films deposited on CH 3 NH 3 PbI 3 perovskite have been investigated using in situ ultraviolet photoelectron spectroscopy (UPS) and X-ray photoelectron spectroscopy (XPS). It was found that rubrene molecules interacted weakly with the perovskite substrate. Due to charge redistribution at their interface, a downward 'band bending'-like energy shift of ∼0.3 eV and an upward band bending of ∼0.1 eV were identified at the upper rubrene side and the CH 3 NH 3 PbI 3 substrate side, respectively. After the energy level alignment was established at the rubrene/CH 3 NH 3 PbI 3 interface, its highest occupied molecular orbital (HOMO)-valence band maximum (VBM) offset was found to be as low as ∼0.1 eV favoring the hole extraction with its lowest unoccupied molecular orbital (LUMO)-conduction band minimum (CBM) offset as large as ∼1.4 eV effectively blocking the undesired electron transfer from perovskite to rubrene. As a demonstration, simple inverted planar solar cell devices incorporating rubrene and rubrene/poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) hole transport layers (HTLs) were fabricated in this work and yielded a champion power conversion efficiency of 8.76% and 13.52%, respectively. Thus, the present work suggests that a rubrene thin film could serve as a promising hole transport layer for efficient perovskite-based solar cells.

Study of surface and bulk electronic structure of II-VI semiconductor nanocrystals using Cu as a nanosensor.

PubMed

Grandhi, G Krishnamurthy; Tomar, Renu; Viswanatha, Ranjani

2012-11-27

Efficiency of the quantum dots based solar cells relies on charge transfer at the interface and hence on the relative alignment of the energy levels between materials. Despite a high demand to obtain size specific band offsets, very few studies exist where meticulous methods like photoelectron spectroscopy are used. However, semiconductor charging during measurements could result in indirect and possibly inaccurate measurements due to shift in valence and conduction band position. Here, in this report, we devise a novel method to study the band offsets by associating an atomic like state with the conduction band and hence obtaining an internal standard. This is achieved by doping copper in semiconductor nanocrystals, leading to the development of a characteristic intragap Cu-related emission feature assigned to the transition from the conduction band to the atomic-like Cu d state. Using this transition we determine the relative band alignment of II-VI semiconductor nanocrystals as a function of size in the below 10 nm size regime. The results are in excellent agreement with the available photoelectron spectroscopy data as well as the theoretical data. We further use this technique to study the excitonic band edge variation as a function of temperature in CdSe nanocrystals. Additionally, surface electronic structure of CdSe nanocrystals have been studied using quantitative measurements of absolute quantum yield and PL decay studies of the Cu related emission and the excitonic emission. The role of TOP and oleic acid as surface passivating ligand molecules has been studied for the first time.

An all-perovskite p-n junction based on transparent conducting p -La 1-x Sr x CrO 3 epitaxial layers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Du, Yingge; Li, Chen; Zhang, Kelvin H. L.

2017-08-07

Transparent, conducting p -La 1-x Sr x CrO 3 epitaxial layers were deposited on Nb-doped SrTiO 3(001) by oxygen-assisted molecular beam epitaxy to form structurally coherent p-n junctions. X-ray photoelectron spectroscopy reveals a type II or “staggered” band alignment, with valence and conduction band offsets of 2.0 eV and 0.9 eV, respectively. Diodes fabricated from these heterojunctions exhibit rectifying behavior, and the I-V characteristics are different from those for traditional semiconductor p-n junctions. A rather large ideality factor is ascribed to the complex nature of the interface.

Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO₂.

PubMed

Zhang, Daoyu; Yang, Minnan; Dong, Shuai

2015-11-21

Titanium dioxide materials have been studied intensively and extensively for photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic process in the composite system. There are basically two contradictory viewpoints about the alignment of these two TiO2 phases supported by the respective experiments: (1) straddling type and (2) staggered type. In this work, our DFT plus U calculations show that the perfect rutile(110) and anatase(101) surfaces have the straddling type band alignment, whereas the surfaces with defects can turn the band alignment into the staggered type. The electric dipoles induced by defects are responsible for the reversal of band alignment. Thus the defects introduced during the preparation and post-treatment processes of materials are probably the answer to the above open question regarding the band alignment, which can be considered in real practice to tune the photocatalytic activity of materials.

Interfacial electronic structure of a hybrid organic-inorganic optical upconverter device: The role of interface states

NASA Astrophysics Data System (ADS)

Tsai, K. Y. F.; Helander, M. G.; Lu, Z. H.

2009-04-01

Organic-inorganic hybrid heterojunctions are critical for the integration of organic electronics with traditional Si and III-V semiconductor microelectronics. The amorphous nature of organic semiconductors eliminates the stringent lattice-matching requirements in semiconductor monolithic growth. However, as of yet it is unclear what driving forces dictate the energy-level alignment at hybrid organic-inorganic heterojunctions. Using photoelectron spectroscopy we investigate the energy-level alignment at the hybrid organic-inorganic heterojunction formed between S-passivated InP(100) and several commonly used hole injection/transport molecules, namely, copper phthalocyanine (CuPc), N ,N'-diphenyl-N ,N'-bis-(1-naphthyl)-1-1'-biphenyl-4,4'-diamine (α-NPD), and fullerene (C60). The energy-level alignment at the hybrid organic-inorganic heterojunction is found to be consistent with traditional interface dipole theory, originally developed to describe Schottky contacts. Contrary to conventional wisdom, hole injection from S-passivated InP(100) into an organic semiconductor is found to originate from interface states at or near the Fermi level, rather than from the valance band maximum of the semiconductor. As a result the barrier height for hole injection is defined by the offset between the surface Fermi level of the S-passivated InP(100) and the highest occupied molecular orbital of the organic. This finding sheds new light on the unusual trend in device performance reported in literature for such hybrid organic-inorganic heterojunction devices.

High-Throughput Design of Two-Dimensional Electron Gas Systems Based on Polar/Nonpolar Perovskite Oxide Heterostructures

PubMed Central

Yang, Kesong; Nazir, Safdar; Behtash, Maziar; Cheng, Jianli

2016-01-01

The two-dimensional electron gas (2DEG) formed at the interface between two insulating oxides such as LaAlO3 and SrTiO3 (STO) is of fundamental and practical interest because of its novel interfacial conductivity and its promising applications in next-generation nanoelectronic devices. Here we show that a group of combinatorial descriptors that characterize the polar character, lattice mismatch, band gap, and the band alignment between the perovskite-oxide-based band insulators and the STO substrate, can be introduced to realize a high-throughput (HT) design of SrTiO3-based 2DEG systems from perovskite oxide quantum database. Equipped with these combinatorial descriptors, we have carried out a HT screening of all the polar perovskite compounds, uncovering 42 compounds of potential interests. Of these, Al-, Ga-, Sc-, and Ta-based compounds can form a 2DEG with STO, while In-based compounds exhibit a strain-induced strong polarization when deposited on STO substrate. In particular, the Ta-based compounds can form 2DEG with potentially high electron mobility at (TaO2)+/(SrO)0 interface. Our approach, by defining materials descriptors solely based on the bulk materials properties, and by relying on the perovskite-oriented quantum materials repository, opens new avenues for the discovery of perovskite-oxide-based functional interface materials in a HT fashion. PMID:27708415

Band Alignment-Driven Oxidative Injury to the Skin by Anatase/Rutile Mixed-Phase Titanium Dioxide Nanoparticles under Sunlight Exposure.

PubMed

Sun, Xiujuan; Chang, Yun; Cheng, Yan; Feng, Yanlin; Zhang, Haiyuan

2018-04-12

Anatase/rutile mixed-phase titanium dioxide (TiO2) nanoparticles (NPs) have been found in cosmetics and cotton textiles. Once exposed to sunlight, mixed-phase TiO2 NPs are even more toxic to cells than pure phase NPs, however, the underlying mechanism remains unclear. Considering the unique anatase/rutile heterojunction structure existing in mixed-phase NPs, the potent toxicity of mixed-phase TiO2 NPs probably originates from the high reactive oxygen species (ROS) production because the anatase/rutile heterojunction is constituted by the staggered energy bands that facilitate the electron-hole separation at the interface due to the band alignment. In the present study, a library of mixed-phase TiO2 NPs with different anatase/rutile ratios was established to investigate the potential property-activity relationship and further clarify the underlying molecular mechanism. Under sunlight exposure, these mixed-phase TiO2 NPs could produce significant abiotic ROS and induce hierarchical oxidative stress to HaCaT skin cells and mice skin. The ROS magnitude and toxicity potential of these NPs were found to be proportional to their energy band bending (BB) levels. This means that the toxicity of mixed-phase TiO2 NPs can be correlated to their heterojunction density, and the toxicity potential of mixed-phase TiO2 NPs can be weighed by their BB levels.

Relative properties of smooth terminating bands

NASA Astrophysics Data System (ADS)

Afanasjev, A. V.; Ragnarsson, I.

1998-01-01

The relative properties of smooth terminating bands observed in the A ∼ 110 mass region are studied within the effective alignment approach. Theoretical values of ietf are calculated using the configuration-dependent shell-correction model with the cranked Nilsson potential. Reasonable agreement with experiment shows that previous interpretations of these bands are consistent with the present study. Contrary to the case of superdeformed bands, the effective alignments of these bands deviate significantly from the pure single-particle alignments of the corresponding orbitals. This indicates that in the case of smooth terminating bands, the effects associated with changes in equilibrium deformations contribute significantly to the effective alignment.

Electronic properties of semiconductor-water interfaces: Predictions from ab-initio molecular dynamics and many-body perturbation theory

NASA Astrophysics Data System (ADS)

Pham, Tuan Anh

2015-03-01

Photoelectrochemical cells offer a promising avenue for hydrogen production from water and sunlight. The efficiency of these devices depends on the electronic structure of the interface between the photoelectrode and liquid water, including the alignment between the semiconductor band edges and the water redox potential. In this talk, we will present the results of first principles calculations of semiconductor-water interfaces that are obtained with a combination of density functional theory (DFT)-based molecular dynamics simulations and many-body perturbation theory (MBPT). First, we will discuss the development of an MBPT approach that is aimed at improving the efficiency and accuracy of existing methodologies while still being applicable to complex heterogeneous interfaces consisting of hundreds of atoms. We will then present studies of the electronic structure of liquid water and aqueous solutions using MBPT, which represent an essential step in establishing a quantitative framework for computing the energy alignment at semiconductor-water interfaces. Finally, using a combination of DFT-based molecular dynamics simulations and MBPT, we will describe the relationship between interfacial structure, electronic properties of semiconductors and their reactivity in aqueous solutions through a number of examples, including functionalized Si surfaces and GaP/InP surfaces in contact with liquid water. T.A.P was supported by the U.S. Department of Energy at the Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and by the Lawrence Fellowship Program.

Photoelectron spectroscopic studies of ultra-thin CuPc layers on a Si(111)-(√3 × √3)R30°-B surface

NASA Astrophysics Data System (ADS)

Menzli, S.; Laribi, A.; Mrezguia, H.; Arbi, I.; Akremi, A.; Chefi, C.; Chérioux, F.; Palmino, F.

2016-12-01

The adsorption of copper phthalocyanine (CuPc) molecules on Si(111)-(√3 × √3)R30°-B surface is investigated at room temperature under ultra-high vacuum. Crystallographic, chemical and electronic properties of the interface are investigated by low energy electron diffraction (LEED), ultraviolet and X-ray photoemission spectroscopies (UPS, XPS) and X-ray photoemission diffraction (XPD). LEED and XPD results shed light on the growth mechanism of CuPc on this substrate. At one monolayer coverage the growth mode was characterized by the formation of crystalline 3D nanoislands. The molecular packing deduced from this study appears very close to the one of the bulk CuPc α phase. The 3D islands are formed by molecules aligned in a standing manner. XPS core level spectra of the substrate reveal that there is no discernible chemical interaction between molecules and substrate. However there is charge transfer from molecules to the substrate. During the growth, the work function (WF) was found to decrease from 4.50 eV for the clean substrate to 3.70 eV for the highest coverage (30 monolayers). Within a thickness of two monolayers deposition, an interface dipole of 0.50 eV was found. A substrate band bending of 0.25 eV was deduced over all the range of exposure. UPS spectra indicate the existence of a band bending of the highest occupied molecular orbital (HOMO) of 0.30 eV. The changes in the work function, in the Fermi level position and in the onset of the molecular HOMO state have been used to determine the energy level alignment at the interface.

Interface energetics and atomic structure of epitaxial La{sub 1−x}Sr{sub x}CoO{sub 3} on Nb:SrTiO{sub 3}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Van Overmeere, Quentin, E-mail: quentin.vanovermeere@uclouvain.be, E-mail: john.d.baniecki@jp.fujitsu.com; Baniecki, John D., E-mail: quentin.vanovermeere@uclouvain.be, E-mail: john.d.baniecki@jp.fujitsu.com; Yamazaki, Takashi

2015-06-15

The energetics at oxide semiconductor/La{sub 1−x}Sr{sub x}CoO{sub 3} heterojunctions, including the respective alignment of the valence and conduction bands, govern charge transfer and have to be determined for the design of future La{sub 1−x}Sr{sub x}CoO{sub 3}-based devices. In this letter, the electronic and atomic structures of epitaxial La{sub 1−x}Sr{sub x}CoO{sub 3} on Nb-doped strontium titanate are revealed by scanning transmission electron microscopy, electron energy loss spectroscopy, and in situ x-ray and ultra violet photoelectron spectroscopies. For LaCoO{sub 3}, a valence band (VB) offset of 2.8 ± 0.1 eV is deduced. The large offset is attributed to the orbital contributions of the Co 3dmore » states to the VB maximum of the LaCoO{sub 3} thin films, with no evidence of interface dipole contributions. The sensitivity of the valence band orbital character to spin state ordering and oxygen vacancies is assessed using density functional theory.« less

Interface state density distribution in Au/n-ZnO nanorods Schottky diodes

NASA Astrophysics Data System (ADS)

Faraz, S. M.; Willander, M.; Wahab, Q.

2012-04-01

Interface states density (NSS) distribution is extracted in Au/ ZnO Schottky diodes. Nanorods of ZnO are grown on silver (Ag) using aqueous chemical growth (ACG) technique. Well aligned hexagonal-shaped vertical nanorods of a mean diameter of 300 - 450 nm and 1.3 -1.9 μm high are revealed in SEM. Gold (Au) Schottky contacts of thickness 60 nm and 1.5mm diameter were evaporated. For electrical characterization of Schottky diodes current-voltage (I-V) and capacitance-Voltage (C-V) measurements are performed. The diodes exhibited a typical non-linear rectifying behavior with a barrier height of 0.62eV and ideality factor of 4.3. Possible reasons for low barrier height and high ideality factor have been addressed. Series resistance (RS) has been calculated from forward I-V characteristics using Chueng's function. The density of interfacial states (NSS) below the conduction band (EC-ESS) is extracted using I-V and C-V measured values. A decrease in interface states density (NSS) is observed from 3.74 × 1011 - 7.98 × 1010 eV-1 cm-2 from 0.30eV - 0.61eV below the conduction band edge.

Defect assisted coupling of a MoS2/TiO2 interface and tuning of its electronic structure.

PubMed

Chen, Guifeng; Song, Xiaolin; Guan, Lixiu; Chai, Jianwei; Zhang, Hui; Wang, Shijie; Pan, Jisheng; Tao, Junguang

2016-09-02

Although MoS2 based heterostructures have drawn increased attention, the van der Waals forces within MoS2 layers make it difficult for the layers to form strong chemical coupled interfaces with other materials. In this paper, we demonstrate the successful strong chemical attachment of MoS2 on TiO2 nanobelts after appropriate surface modifications. The etch-created dangling bonds on TiO2 surfaces facilitate the formation of a steady chemically bonded MoS2/TiO2 interface. With the aid of high resolution transmission electron microscope measurements, the in-plane structure registry of MoS2/TiO2 is unveiled at the atomic scale, which shows that MoS2[1-10] grows along the direction of TiO2[001] and MoS2[110] parallel to TiO2[100] with every six units of MoS2 superimposed on five units of TiO2. Electronically, type II band alignments are realized for all surface treatments. Moreover, the band offsets are delicately correlated to the surface states, which plays a significant role in their photocatalytic performance.

Understanding Interfacial Alignment in Solution Coated Conjugated Polymer Thin Films

DOE Office of Scientific and Technical Information (OSTI.GOV)

Qu, Ge; Zhao, Xikang; Newbloom, Gregory M.

Domain alignment in conjugated polymer thin films can significantly enhance charge carrier mobility. However, the alignment mechanism during meniscus-guided solution coating remains unclear. Furthermore, interfacial alignment has been rarely studied despite its direct relevance and critical importance to charge transport. In this study, we uncover a significantly higher degree of alignment at the top interface of solution coated thin films, using a donor–acceptor conjugated polymer, poly(diketopyrrolopyrrole-co-thiopheneco- thieno[3,2- b]thiophene-co-thiophene) (DPP2T-TT), as the model system. At the molecular level, we observe in-plane π–π stacking anisotropy of up to 4.8 near the top interface with the polymer backbone aligned parallel to the coatingmore » direction. The bulk of the film is only weakly aligned with the backbone oriented transverse to coating. At the mesoscale, we observe a well-defined fibril-like morphology at the top interface with the fibril long axis pointing toward the coating direction. Significantly smaller fibrils with poor orientational order are found on the bottom interface, weakly aligned orthogonal to the fibrils on the top interface. The high degree of alignment at the top interface leads to a charge transport anisotropy of up to 5.4 compared to an anisotropy close to 1 on the bottom interface. We attribute the formation of distinct interfacial morphology to the skin-layer formation associated with high Peclet number, which promotes crystallization on the top interface while suppressing it in the bulk. As a result, we further infer that the interfacial fibril alignment is driven by the extensional flow on the top interface arisen from increasing solvent evaporation rate closer to the meniscus front.« less

Understanding Interfacial Alignment in Solution Coated Conjugated Polymer Thin Films

DOE PAGES

Qu, Ge; Zhao, Xikang; Newbloom, Gregory M.; ...

2017-08-01

Domain alignment in conjugated polymer thin films can significantly enhance charge carrier mobility. However, the alignment mechanism during meniscus-guided solution coating remains unclear. Furthermore, interfacial alignment has been rarely studied despite its direct relevance and critical importance to charge transport. In this study, we uncover a significantly higher degree of alignment at the top interface of solution coated thin films, using a donor–acceptor conjugated polymer, poly(diketopyrrolopyrrole-co-thiopheneco- thieno[3,2- b]thiophene-co-thiophene) (DPP2T-TT), as the model system. At the molecular level, we observe in-plane π–π stacking anisotropy of up to 4.8 near the top interface with the polymer backbone aligned parallel to the coatingmore » direction. The bulk of the film is only weakly aligned with the backbone oriented transverse to coating. At the mesoscale, we observe a well-defined fibril-like morphology at the top interface with the fibril long axis pointing toward the coating direction. Significantly smaller fibrils with poor orientational order are found on the bottom interface, weakly aligned orthogonal to the fibrils on the top interface. The high degree of alignment at the top interface leads to a charge transport anisotropy of up to 5.4 compared to an anisotropy close to 1 on the bottom interface. We attribute the formation of distinct interfacial morphology to the skin-layer formation associated with high Peclet number, which promotes crystallization on the top interface while suppressing it in the bulk. As a result, we further infer that the interfacial fibril alignment is driven by the extensional flow on the top interface arisen from increasing solvent evaporation rate closer to the meniscus front.« less

Reduction of CO2 to low carbon alcohols on CuO FCs/Fe2O3 NTs catalyst with photoelectric dual catalytic interfaces

NASA Astrophysics Data System (ADS)

Li, Peiqiang; Wang, Huying; Xu, Jinfeng; Jing, Hua; Zhang, Jun; Han, Haixiang; Lu, Fusui

2013-11-01

In this paper, the CuO FCs/Fe2O3 NTs catalyst was obtained after Fe2O3 nanotubes (Fe2O3 NTs) were decorated with CuO flower clusters (CuO FCs) by the pulse electrochemical deposition method. The in situ vertically aligned Fe2O3 NTs were prepared on the ferrous substrate by a potentiostatic anodization method. The SEM result showed the volcano-like Fe2O3 NTs were arranged in order and the CuO FCs constituted of flaky CuO distributed on the Fe2O3 NTs surface uniformly. After CuO FCs were loaded on Fe2O3 NTs, the absorption of visible light was enhanced noticeably, and its band gap narrowed to 1.78 eV from 2.03 eV. The conduction band and valence band locating at -0.73 eV and 1.05 eV, respectively were further obtained. In the PEC reduction of CO2 process, methanol and ethanol were two major products identified by chromatography. Their contents reached 1.00 mmol L-1 cm-2 and 107.38 μmol L-1 cm-2 after 6 h, respectively. This high-efficiency catalyst with photoelectric dual catalytic interfaces has a great guidance and reference significance for CO2 reduction to liquid carbon fuels.In this paper, the CuO FCs/Fe2O3 NTs catalyst was obtained after Fe2O3 nanotubes (Fe2O3 NTs) were decorated with CuO flower clusters (CuO FCs) by the pulse electrochemical deposition method. The in situ vertically aligned Fe2O3 NTs were prepared on the ferrous substrate by a potentiostatic anodization method. The SEM result showed the volcano-like Fe2O3 NTs were arranged in order and the CuO FCs constituted of flaky CuO distributed on the Fe2O3 NTs surface uniformly. After CuO FCs were loaded on Fe2O3 NTs, the absorption of visible light was enhanced noticeably, and its band gap narrowed to 1.78 eV from 2.03 eV. The conduction band and valence band locating at -0.73 eV and 1.05 eV, respectively were further obtained. In the PEC reduction of CO2 process, methanol and ethanol were two major products identified by chromatography. Their contents reached 1.00 mmol L-1 cm-2 and 107.38 μmol L-1 cm-2 after 6 h, respectively. This high-efficiency catalyst with photoelectric dual catalytic interfaces has a great guidance and reference significance for CO2 reduction to liquid carbon fuels. Electronic supplementary information (ESI) available: Reduction of CO2 to low carbon alcohols on CuO FCs/Fe2O3 NTs catalyst with photoelectric dual catalytic interfaces. See DOI: 10.1039/c3nr03352j

Emitter/absorber interface of CdTe solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Song, Tao, E-mail: tsong241@gmail.com; Sites, James R.; Kanevce, Ana

The performance of CdTe solar cells can be very sensitive to the emitter/absorber interface, especially for high-efficiency cells with high bulk lifetime. Performance losses from acceptor-type interface defects can be significant when interface defect states are located near mid-gap energies. Numerical simulations show that the emitter/absorber band alignment, the emitter doping and thickness, and the defect properties of the interface (i.e., defect density, defect type, and defect energy) can all play significant roles in the interface recombination. In particular, a type I heterojunction with small conduction-band offset (0.1 eV ≤ ΔE{sub C} ≤ 0.3 eV) can help maintain good cell efficiency in spite of high interfacemore » defect density, much like with Cu(In,Ga)Se{sub 2} (CIGS) cells. The basic principle is that positive ΔE{sub C}, often referred to as a “spike,” creates an absorber inversion and hence a large hole barrier adjacent to the interface. As a result, the electron-hole recombination is suppressed due to an insufficient hole supply at the interface. A large spike (ΔE{sub C} ≥ 0.4 eV), however, can impede electron transport and lead to a reduction of photocurrent and fill-factor. In contrast to the spike, a “cliff” (ΔE{sub C} < 0 eV) allows high hole concentration in the vicinity of the interface, which will assist interface recombination and result in a reduced open-circuit voltage. Another way to mitigate performance losses due to interface defects is to use a thin and highly doped emitter, which can invert the absorber and form a large hole barrier at the interface. CdS is the most common emitter material used in CdTe solar cells, but the CdS/CdTe interface is in the cliff category and is not favorable from the band-offset perspective. The ΔE{sub C} of other n-type emitter choices, such as (Mg,Zn)O, Cd(S,O), or (Cd,Mg)Te, can be tuned by varying the elemental ratio for an optimal positive value of ΔE{sub C}. These materials are predicted to yield higher voltages and would therefore be better candidates for the CdTe-cell emitter.« less

Defect assistant band alignment transition from staggered to broken gap in mixed As/Sb tunnel field effect transistor heterostructure

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhu, Y.; Jain, N.; Vijayaraghavan, S.

2012-11-01

The compositional dependence of effective tunneling barrier height (E{sub beff}) and defect assisted band alignment transition from staggered gap to broken gap in GaAsSb/InGaAs n-channel tunnel field effect transistor (TFET) structures were demonstrated by x-ray photoelectron spectroscopy (XPS). High-resolution x-ray diffraction measurements revealed that the active layers are internally lattice matched. The evolution of defect properties was evaluated using cross-sectional transmission electron microscopy. The defect density at the source/channel heterointerface was controlled by changing the interface properties during growth. By increasing indium (In) and antimony (Sb) alloy compositions from 65% to 70% in In{sub x}Ga{sub 1-x}As and 60% to 65%more » in GaAs{sub 1-y}Sb{sub y} layers, the E{sub beff} was reduced from 0.30 eV to 0.21 eV, respectively, with the low defect density at the source/channel heterointerface. The transfer characteristics of the fabricated TFET device with an E{sub beff} of 0.21 eV show 2 Multiplication-Sign improvement in ON-state current compared to the device with E{sub beff} of 0.30 eV. On contrary, the value of E{sub beff} was decreased from 0.21 eV to -0.03 eV due to the presence of high defect density at the GaAs{sub 0.35}Sb{sub 0.65}/In{sub 0.7}Ga{sub 0.3}As heterointerface. As a result, the band alignment was converted from staggered gap to broken gap, which leads to 4 orders of magnitude increase in OFF-state leakage current. Therefore, a high quality source/channel interface with a properly selected E{sub beff} and well maintained low defect density is necessary to obtain both high ON-state current and low OFF-state leakage in a mixed As/Sb TFET structure for high-performance and lower-power logic applications.« less

Band engineered epitaxial 3D GaN-InGaN core-shell rod arrays as an advanced photoanode for visible-light-driven water splitting.

PubMed

Caccamo, Lorenzo; Hartmann, Jana; Fàbrega, Cristian; Estradé, Sonia; Lilienkamp, Gerhard; Prades, Joan Daniel; Hoffmann, Martin W G; Ledig, Johannes; Wagner, Alexander; Wang, Xue; Lopez-Conesa, Lluis; Peiró, Francesca; Rebled, José Manuel; Wehmann, Hergo-Heinrich; Daum, Winfried; Shen, Hao; Waag, Andreas

2014-02-26

3D single-crystalline, well-aligned GaN-InGaN rod arrays are fabricated by selective area growth (SAG) metal-organic vapor phase epitaxy (MOVPE) for visible-light water splitting. Epitaxial InGaN layer grows successfully on 3D GaN rods to minimize defects within the GaN-InGaN heterojunctions. The indium concentration (In ∼ 0.30 ± 0.04) is rather homogeneous in InGaN shells along the radial and longitudinal directions. The growing strategy allows us to tune the band gap of the InGaN layer in order to match the visible absorption with the solar spectrum as well as to align the semiconductor bands close to the water redox potentials to achieve high efficiency. The relation between structure, surface, and photoelectrochemical property of GaN-InGaN is explored by transmission electron microscopy (TEM), electron energy loss spectroscopy (EELS), Auger electron spectroscopy (AES), current-voltage, and open circuit potential (OCP) measurements. The epitaxial GaN-InGaN interface, pseudomorphic InGaN thin films, homogeneous and suitable indium concentration and defined surface orientation are properties demanded for systematic study and efficient photoanodes based on III-nitride heterojunctions.

Efficient color-tunable multiexcitonic dual wavelength emission from Type II semiconductor tetrapods.

PubMed

Wu, Wen-Ya; Li, Mingjie; Lian, Jie; Wu, Xiangyang; Yeow, Edwin K L; Jhon, Mark H; Chan, Yinthai

2014-09-23

We synthesized colloidal InP/ZnS seeded CdS tetrapods by harnessing the structural stability of the InP/ZnS seed nanocrystals at the high reaction temperatures needed to grow the CdS arms. Because of an unexpected Type II band alignment at the interface of the InP/ZnS core and CdS arms that enhanced the occurrence of radiative excitonic recombination in CdS, these tetrapods were found to be capable of exhibiting highly efficient multiexcitonic dual wavelength emission of equal intensity at spectrally distinct wavelengths of ∼485 and ∼675 nm. Additionally, the Type II InP/ZnS seeded CdS tetrapods displayed a wider range of pump-dependent emission color-tunability (from red to white to blue) within the context of a CIE 1931 chromaticity diagram and possessed higher photostability due to suppressed multiexcitonic Auger recombination when compared to conventional Type I CdSe seeded CdS tetrapods. By employing time-resolved spectroscopy measurements, we were able to attribute the wide emission color-tunability to the large valence band offset between InP and CdS. This work highlights the importance of band alignment in the synthetic design of semiconductor nanoheterostructures, which can exhibit color-tunable multiwavelength emission with high efficiency and photostability.

Photoinduced charge transfer from vacuum-deposited molecules to single-layer transition metal dichalcogenides

NASA Astrophysics Data System (ADS)

Osada, Kazuki; Tanaka, Masatoshi; Ohno, Shinya; Suzuki, Takanori

2016-06-01

Variations of photoluminescence (PL) and Raman spectra of single-layer MoS2, MoSe2, WS2, and WSe2 due to the vacuum deposition of C60 or copper phthalocyanine (CuPc) molecules have been investigated. PL spectra are decomposed into two competitive components, an exciton and a charged exciton (trion), depending on carrier density. The variation of PL spectra is interpreted in terms of charge transfer across the interfaces between transition metal dichalcogenides (TMDs) and dopant molecules. We find that deposited C60 molecules inject photoexcited electrons into MoS2, MoSe2, and WS2 or holes into WSe2. CuPc molecules also inject electrons into MoS2, MoSe2, and WS2, while holes are depleted from WSe2 to CuPc. We then propose a band alignment between TMDs and dopant molecules. Peak shifts of Raman spectra and doped carrier density estimated using a three-level model also support the band alignment. We thus demonstrate photoinduced charge transfer from dopant molecules to single-layer TMDs.

Quantum size and electric field modulations on electronic structures of SnS2/BN hetero-multilayers

NASA Astrophysics Data System (ADS)

Xia, Congxin; Zhang, Qian; Xiao, Wenbo; Du, Juan; Li, Xueping; Li, Jingbo

2018-05-01

Through first-principles calculations, we study the stability, band structures, band alignment, and interlayer charge transfer of SnS2/BN hetero-multilayers, considering quantum size and electric field effects. We find that SnS2/BN hetero-multilayers possess the characteristics of direct band structures and type-II band alignment. Moreover, increasing the BN layer number can decrease the band gap value and work function. Additionally, type-II can be tuned to type-I band alignment in the presence of an electric field. These results indicate that the SnS2/BN system is different from that of other BN-based hybrid materials, such as MoS2/BN with type-I band alignment, which is promising for optoelectronic device applications.

MoS2 Heterojunctions by Thickness Modulation

PubMed Central

Tosun, Mahmut; Fu, Deyi; Desai, Sujay B.; Ko, Changhyun; Seuk Kang, Jeong; Lien, Der-Hsien; Najmzadeh, Mohammad; Tongay, Sefaattin; Wu, Junqiao; Javey, Ali

2015-01-01

In this work, we report lateral heterojunction formation in as-exfoliated MoS2 flakes by thickness modulation. Kelvin probe force microscopy is used to map the surface potential at the monolayer-multilayer heterojunction, and consequently the conduction band offset is extracted. Scanning photocurrent microscopy is performed to investigate the spatial photocurrent response along the length of the device including the source and the drain contacts as well as the monolayer-multilayer junction. The peak photocurrent is measured at the monolayer-multilayer interface, which is attributed to the formation of a type-I heterojunction. The work presents experimental and theoretical understanding of the band alignment and photoresponse of thickness modulated MoS2 junctions with important implications for exploring novel optoelectronic devices. PMID:26121940

Infrared photoconductivity and photovoltaic response from nanoscale domains of PbS alloyed with thorium and oxygen

NASA Astrophysics Data System (ADS)

Arad-Vosk, N.; Beach, R.; Ron, A.; Templeman, T.; Golan, Y.; Sarusi, G.; Sa'ar, A.

2018-03-01

Thin films of lead sulfide alloyed with thorium and oxygen were deposited on GaAs substrates and processed to produce a photo-diode structure. Structural, optical and electrical characterizations indicate the presence of small nanoscale domains (NDs) that are characterized by dense packaging, high quality interfaces and a blue-shift of the energy bandgap toward the short wavelength infrared range of the spectrum. Photocurrent spectroscopy revealed a considerable photoconductivity that is correlated with excitation of carriers in the NDs of lead sulfide alloyed with thorium and oxygen. Furthermore, the appearance of a photovoltaic effect under near infrared illumination indicates a quasi-type II band alignment at the interface of the GaAs and the film of NDs.

Infrared photoconductivity and photovoltaic response from nanoscale domains of PbS alloyed with thorium and oxygen.

PubMed

Arad-Vosk, N; Beach, R; Ron, A; Templeman, T; Golan, Y; Sarusi, G; Sa'ar, A

2018-03-16

Thin films of lead sulfide alloyed with thorium and oxygen were deposited on GaAs substrates and processed to produce a photo-diode structure. Structural, optical and electrical characterizations indicate the presence of small nanoscale domains (NDs) that are characterized by dense packaging, high quality interfaces and a blue-shift of the energy bandgap toward the short wavelength infrared range of the spectrum. Photocurrent spectroscopy revealed a considerable photoconductivity that is correlated with excitation of carriers in the NDs of lead sulfide alloyed with thorium and oxygen. Furthermore, the appearance of a photovoltaic effect under near infrared illumination indicates a quasi-type II band alignment at the interface of the GaAs and the film of NDs.

Decomposition of energetic molecules by interfacing with a catalytic oxide: opportunities and challenges

NASA Astrophysics Data System (ADS)

Wang, Fenggong; Tsyshevsky, Roman; Zverev, Anton; Mitrofanov, Anatoly; Kuklja, Maija

Organic-inorganic interfaces provide both intrigues and opportunities for designing systems that possess properties and functionalities inaccessible by each individual component. In particular, mixing with a photocatalyst may significantly affect the adsorption, decomposition, and photoresponse of organic molecules. Here, we choose the formulation of TiO2 and trinitrotoluene (TNT), a highly catalytic oxide and a prominent explosive, as a prototypical example to explore the interaction at the interface on the photosensitivity of energetic materials. We show that, whether or not a catalytic oxide additive can help molecular decompositions under light illumination depends largely on the band alignment between the oxide surface and the energetic molecule. Furthermore, an oxygen vacancy can lead to the electron density transfer from the surface to the energetic molecules, causing an enhancement of the bonding between molecules and surface and a reduction of the molecular decomposition activation barriers.

Lattice vibration modes in type-II superlattice InAs/GaSb with no-common-atom interface and overlapping vibration spectra

NASA Astrophysics Data System (ADS)

Liu, Henan; Yue, Naili; Zhang, Yong; Qiao, Pengfei; Zuo, Daniel; Kesler, Ben; Chuang, Shun Lien; Ryou, Jae-Hyun; Justice, James D.; Dupuis, Russell

2015-06-01

Heterostructures like InAs /GaSb superlattices (SLs) are distinctly different from well-studied ones like GaAs /AlAs SLs in terms of band alignment, common interface atom, and phonon spectrum overlapping of the constituents, which manifests as stark differences in their electronic and vibrational properties. This paper reports a comprehensive examination of all four types of phonon modes (confined, quasiconfined, extended, and interface) that have long been predicted for the InAs /GaSb SL, with the observation and interpretation of a set of phonon modes by performing cleaved edge μ -Raman study with polarization analysis. Furthermore, we show a signature of symmetry reduction from D2 d for GaAs /AlAs SL to C2 v for InAs/GaSb SL revealed as a phonon-polariton effect.

Charge transfer at organic-inorganic interfaces—Indoline layers on semiconductor substrates

NASA Astrophysics Data System (ADS)

Meyenburg, I.; Falgenhauer, J.; Rosemann, N. W.; Chatterjee, S.; Schlettwein, D.; Heimbrodt, W.

2016-12-01

We studied the electron transfer from excitons in adsorbed indoline dye layers across the organic-inorganic interface. The hybrids consist of indoline derivatives on the one hand and different inorganic substrates (TiO2, ZnO, SiO2(0001), fused silica) on the other. We reveal the electron transfer times from excitons in dye layers to the organic-inorganic interface by analyzing the photoluminescence transients of the dye layers after femtosecond excitation and applying kinetic model calculations. A correlation between the transfer times and four parameters have been found: (i) the number of anchoring groups, (ii) the distance between the dye and the organic-inorganic interface, which was varied by the alkyl-chain lengths between the carboxylate anchoring group and the dye, (iii) the thickness of the adsorbed dye layer, and (iv) the level alignment between the excited dye ( π* -level) and the conduction band minimum of the inorganic semiconductor.

Determination of Carrier Polarity in Fowler-Nordheim Tunneling and Evidence of Fermi Level Pinning at the Hexagonal Boron Nitride/Metal Interface.

PubMed

Hattori, Yoshiaki; Taniguchi, Takashi; Watanabe, Kenji; Nagashio, Kosuke

2018-04-11

Hexagonal boron nitride (h-BN) is an important insulating substrate for two-dimensional (2D) heterostructure devices and possesses high dielectric strength comparable to SiO 2 . Here, we report two clear differences in their physical properties. The first one is the occurrence of Fermi level pinning at the metal/h-BN interface, unlike that at the metal/SiO 2 interface. The second one is that the carrier of Fowler-Nordheim (F-N) tunneling through h-BN is a hole, which is opposite to an electron in the case of SiO 2 . These unique characteristics are verified by I- V measurements in the graphene/h-BN/metal heterostructure device with the aid of a numerical simulation, where the barrier height of graphene can be modulated by a back gate voltage owing to its low density of states. Furthermore, from a systematic investigation using a variety of metals, it is confirmed that the hole F-N tunneling current is a general characteristic because the Fermi levels of metals are pinned in the small energy range around ∼3.5 eV from the top of the conduction band of h-BN, with a pinning factor of 0.30. The accurate energy band alignment at the h-BN/metal interface provides practical knowledge for 2D heterostructure devices.

Interface properties between a low band gap conjugated polymer and a calcium metal electrode.

PubMed

Zhang, Wei; Pan, Xiao; Feng, Xuefei; Wang, Chia-Hsin; Yang, Yaw-Wen; Ju, Huanxin; Zhu, Junfa

2016-04-14

Interfaces between metal electrodes and π-conjugated polymers play an important role in the organic optoelectronic devices. In this paper, the molecular orientation of the pristine poly[(9,9-dioctylfluorenyl-2,7-diyl)-alt-5,5-(4',7'-di-2-thienyl-2',1',3'-benzothiadiazole)] (APFO3) films, chemical reactions and the electronic structure during the interface formation of Ca/APFO3 have been investigated in detail using synchrotron radiation photoemission spectroscopy (SRPES), X-ray photoemission spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectroscopy. It is shown that the APFO3 film has a high degree of orientational ordering with its aromatic ring tilted at an angle of 43° from the substrate, and the 9,9-dioctyl fluorene unit (F8) is almost in the same plane as the benzothiazole unit (BT). Upon vapor-deposition of Ca onto APFO3 at room temperature, Ca dopes electrons into APFO3 and induces the downward band bending of APFO3. Moreover, Ca can diffuse into the APFO3 subsurface and react with N, S and C atoms of APFO3. Finally, the barrier of electron injection at the Ca/APFO3 interface is derived by the energy level alignment diagram. These results enable us to gain comprehensive insights into APFO3 and will facilitate the reasonable design of high performance devices based on APFO3.

Band Offset Measurements in Atomic-Layer-Deposited Al2O3/Zn0.8Al0.2O Heterojunction Studied by X-ray Photoelectron Spectroscopy.

PubMed

Yan, Baojun; Liu, Shulin; Heng, Yuekun; Yang, Yuzhen; Yu, Yang; Wen, Kaile

2017-12-01

Pure aluminum oxide (Al 2 O 3 ) and zinc aluminum oxide (Zn x Al 1-x O) thin films were deposited by atomic layer deposition (ALD). The microstructure and optical band gaps (E g ) of the Zn x Al 1-x O (0.2 ≤ x ≤ 1) films were studied by X-ray diffractometer and Tauc method. The band offsets and alignment of atomic-layer-deposited Al 2 O 3 /Zn 0.8 Al 0.2 O heterojunction were investigated in detail using charge-corrected X-ray photoelectron spectroscopy. In this work, different methodologies were adopted to recover the actual position of the core levels in insulator materials which were easily affected by differential charging phenomena. Valence band offset (ΔE V ) and conduction band offset (ΔE C ) for the interface of the Al 2 O 3 /Zn 0.8 Al 0.2 O heterojunction have been constructed. An accurate value of ΔE V  = 0.82 ± 0.12 eV was obtained from various combinations of core levels of heterojunction with varied Al 2 O 3 thickness. Given the experimental E g of 6.8 eV for Al 2 O 3 and 5.29 eV for Zn 0.8 Al 0.2 O, a type-I heterojunction with a ΔE C of 0.69 ± 0.12 eV was found. The precise determination of the band alignment of Al 2 O 3 /Zn 0.8 Al 0.2 O heterojunction is of particular importance for gaining insight to the design of various electronic devices based on such heterointerface.

Enhanced photocatalytic property of hybrid graphitic C3N4 and graphitic ZnO nanocomposite: the effects of interface and doping

NASA Astrophysics Data System (ADS)

Cui, Jie; Liang, Shuhua; Sun, Shaodong; Zheng, Xing; Zhang, Jianmin

2018-05-01

Using first-principles calculations, we present a potential new way to improve the photocatalytic efficiency of the g-C3N4 sheet by coupling with the g-ZnO sheet to form heterojunction nanostructure followed by the addition of N atom at an atomic level. The result indicates the g-C3N4/g-ZnO heterojunction is a staggered band alignment (type II) structure and a polarized field is generated by the electrons transfer across the interface simultaneously, which facilitate the separation of e‑–h+ pairs and promote the photocatalytic activity. Furthermore, a great difference in energy levels between redox potentials and band edges of the C3N4/g-ZnO nanocomposite ensures that the water splitting/CO2 reduction reaction is energetically favored. In addition, through the incorporation of nitrogen dopant, the g-C3N4/N-g-ZnO nanocomposite displays desirable properties. The N-derived doping peak causes a decrease of the band gap width of the g-C3N4/g-ZnO nanocomposite, resulting in the enhanced optical absorption from UV into visible light. This theoretical predictions provide insightful outlooks in understanding the effects of interface and doping on the enhanced photocatalytic property of the g-C3N4/g-ZnO nanocomposites, which will assist in engineering highly efficient g-C3N4-based photocatalysts.

Enhanced photocatalytic property of hybrid graphitic C3N4 and graphitic ZnO nanocomposite: the effects of interface and doping.

PubMed

Cui, Jie; Liang, Shuhua; Sun, Shaodong; Zheng, Xing; Zhang, Jianmin

2018-05-02

Using first-principles calculations, we present a potential new way to improve the photocatalytic efficiency of the g-C 3 N 4 sheet by coupling with the g-ZnO sheet to form heterojunction nanostructure followed by the addition of N atom at an atomic level. The result indicates the g-C 3 N 4 /g-ZnO heterojunction is a staggered band alignment (type II) structure and a polarized field is generated by the electrons transfer across the interface simultaneously, which facilitate the separation of e - -h + pairs and promote the photocatalytic activity. Furthermore, a great difference in energy levels between redox potentials and band edges of the C 3 N 4 /g-ZnO nanocomposite ensures that the water splitting/CO 2 reduction reaction is energetically favored. In addition, through the incorporation of nitrogen dopant, the g-C 3 N 4 /N-g-ZnO nanocomposite displays desirable properties. The N-derived doping peak causes a decrease of the band gap width of the g-C 3 N 4 /g-ZnO nanocomposite, resulting in the enhanced optical absorption from UV into visible light. This theoretical predictions provide insightful outlooks in understanding the effects of interface and doping on the enhanced photocatalytic property of the g-C 3 N 4 /g-ZnO nanocomposites, which will assist in engineering highly efficient g-C 3 N 4 -based photocatalysts.

Effect of alignment perturbations in a trans-tibial prosthesis user: A pilot study.

PubMed

Courtney, Anna; Orendurff, Michael S; Buis, Arjan

2016-04-01

A recurring complication in trans-tibial prosthetic limb users is "poor socket fit" with painful residuum-socket interfaces, a consequence of excess pressure. This is due to both poor socket fit and poor socket alignment; however, the interaction of these factors has not been quantified. Through evaluation of kinetic data this study aimed to articulate an interaction uniting socket design, alignment and interface pressures. The results will help to refine future studies and will hopefully help determine whether sockets can be designed, fitted and aligned to maximize mobility whilst minimizing injurious forces. Interface pressures were recorded throughout ambulation in one user with "optimal (reference) alignment" followed by 5 malalignments in a patellar tendon-bearing and a hydrocast socket. Marked differences in pressure distribution were discovered when equating the patellar tendon-bearing against the hydrocast socket and when comparing interface pressures from reference with offset alignment. Patellar tendon-bearing sockets were found to be more sensitive to alignment perturbations than hydrocast sockets. A complex interaction was found, with the most prominent finding demonstrating the requisite for attainment of optimal alignment: a translational alignment error of 10 mm can increase maximum peak pressures by 227% (mean 17.5%). Refinements for future trials are described and the necessity for future research into socket design, alignment and interface pressures has been estabilished.

Understanding band alignments in semiconductor heterostructures: Composition dependence and type-I-type-II transition of natural band offsets in nonpolar zinc-blende AlxGa1 -xN /AlyGa1 -yN composites

NASA Astrophysics Data System (ADS)

Landmann, M.; Rauls, E.; Schmidt, W. G.

2017-04-01

The composition dependence of the natural band alignment at nonpolar AlxGa1 -xN /AlyGa1 -yN heterojunctions is investigated via hybrid functional based density functional theory. Accurate band-gap data are provided using Heyd-Scuseria-Ernzerhof (HSE) type hybrid functionals with a composition dependent exact-exchange contribution. The unstrained band alignment between zincblende (zb) AlxGa1 -xN semiconductor alloys is studied within the entire ternary composition range utilizing the Branch-point technique to align the energy levels related to the bulklike direct Γv→Γc and indirect, pseudodirect, respectively, Γv→Xc type transitions in zb-AlxGa1 -xN . While the zb-GaN/AlxGa1 -xN band edges consistently show a type-I alignment, the relative position of fundamental band edges changes to a type-II alignment in the Al-rich composition ranges of zb-AlxGa1 -xN /AlN and zb-AlxGa1 -xN /AlyGa1 -yN systems. The presence of a direct-indirect band-gap transition at xc=0.63 in zb-AlxGa1 -xN semiconductor alloys gives rise to a notably different composition dependence of band discontinuities in the direct and indirect energy-gap ranges. Below the critical direct-indirect Al/Ga-crossover concentration, the band offsets show a close to linear dependence on the alloy composition. In contrast, notable bowing characteristics of all band discontinuities are observed above the critical crossover composition.

Protonation of octadecylamine Langmuir monolayer by adsorption of halide counterions

NASA Astrophysics Data System (ADS)

Sung, Woongmo; Avazbaeva, Zaure; Lee, Jonggwan; Kim, Doseok

Langmuir monolayer consisting of octadecylamine (C18H37NH2, ODA) was investigated by heterodyne vibrational sum-frequency generation (HD-VSFG) spectroscopy in conjunction with surface pressure-area (π- A) isotherm, and the result was compared with that from cationic-lipid (DPTAP) Langmuir monolayer. In case of ODA monolayer on pure water, both SF intensity of water OH band and the surface pressure were significantly smaller than those of the DPTAP monolayer implying that only small portion of the amine groups (-NH3+ is protonated in the monolayer. In the presence of sodium halides (NaCl and NaI) in the subphase water, it was found that the sign of Imχ (2) of water OH band remained the same as that of the ODA monolayer on pure water, but there was a substantial increase in the SF amplitude. From this, we propose that surface excess of the halide counterions (Cl- and I-) makes the solution condition near the ODA monolayer/water interface more acidic so that ODA molecules in the monolayer are more positively charged, which works to align the water dipoles at the interface.

Diagnostic apparatus and method for use in the alignment of one or more laser means onto a fiber optics interface

DOEpatents

Johnson, Steve A.; Shannon, Robert R.

1987-01-01

Diagnostic apparatus for use in determining the proper alignment of a plurality of laser beams onto a fiber optics interface is disclosed. The apparatus includes a lens assembly which serves two functions, first to focus a plurality of laser beams onto the fiber optics interface, and secondly to reflect and image the interface using scattered light to a monitor means. The monitor means permits indirect observation of the alignment or focusing of the laser beams onto the fiber optics interface.

Diagnostic apparatus and method for use in the alignment of one or more laser means onto a fiber optics interface

DOEpatents

Johnson, S.A.; Shannon, R.R.

1985-01-18

Diagnostic apparatus for use in determining the proper alignment of a plurality of laser beams onto a fiber optics interface is disclosed. The apparatus includes a lens assembly which serves two functions, first to focus a plurality of laser beams onto the fiber optics interface, and secondly to reflect and image the interface using scattered light to a monitor means. The monitor means permits indirect observation of the alignment or focusing of the laser beams onto the fiber optics interface.

Catalyst-free fabrication of novel ZnO/CuO core-Shell nanowires heterojunction: Controlled growth, structural and optoelectronic properties

NASA Astrophysics Data System (ADS)

Khan, Muhammad Arif; Wahab, Yussof; Muhammad, Rosnita; Tahir, Muhammad; Sakrani, Samsudi

2018-03-01

Development of controlled growth and vertically aligned ZnO/CuO core-shell heterojunction nanowires (NWs) with large area by a catalyst free vapor deposition and oxidation approach has been investigated. Structural characterization reveals successful fabrication of a core ZnO nanowire having single crystalline hexagonal wurtzite structure along [002] direction and CuO nanostructure shell with thickness (8-10 nm) having polycrystalline monoclinic structure. The optical property analysis suggests that the reflectance spectrum of ZnO/CuO heterostructure nanowires is decreased by 18% in the visible range, which correspondingly shows high absorption in this region as compared to pristine ZnO nanowires. The current-voltage (I-V) characteristics of core-shell heterojunction nanowires measured by conductive atomic force microscopy (C-AFM) shows excellent rectifying behavior, which indicates the characteristics of a good p-n junction. The high-resolution transmission electron microscopy (HRTEM) has confirmed the sharp junction interface between the core-shell heterojunction nanowire arrays. The valence band offset and conduction band offset at ZnO/CuO heterointerfaces are measured to be 2.4 ± 0.05 and 0.23 ± 0.005 eV respectively, using X-ray photoelectron spectroscopy (XPS) and a type-II band alignment structure is found. The results of this study contribute to the development of new advanced device heterostructures for solar energy conversion and optoelectronics applications.

H2O incorporation in the phosphorene/a-SiO2 interface: a first-principles study

NASA Astrophysics Data System (ADS)

Scopel, Wanderlã L.; Souza, Everson S.; Miwa, R. H.

2017-02-01

Based on first-principles calculations, we investigate (i) the energetic stability and electronic properties of single-layer phosphorene (SLP) adsorbed on an amorphous SiO2 surface (SLP/a-SiO2), and (ii) the further incorporation of water molecules at the phosphorene/a-SiO2 interface. In (i), we find that the phosphorene sheet binds to a-SiO2 through van der Waals interactions, even in the presence of oxygen vacancies on the surface. The SLP/a-SiO2 system presents a type-I band alignment, with the valence (conduction) band maximum (minimum) of the phosphorene lying within the energy gap of the a-SiO2 substrate. The structure and the surface-potential corrugations promote the formation of electron-rich and electron-poor regions on the phosphorene sheet and at the SLP/a-SiO2 interface. Such charge density puddles are strengthened by the presence of oxygen vacancies in a-SiO2. In (ii), because of the amorphous structure of the surface, we consider a number of plausible geometries for H2O embedded in the SLP/a-SiO2 interface. There is an energetic preference for the formation of hydroxyl (OH) groups on the a-SiO2 surface. Meanwhile, in the presence of oxygenated water or interstitial oxygen in the phosphorene sheet, we observe the formation of metastable OH bonded to the phosphorene, and the formation of energetically stable P-O-Si chemical bonds at the SLP/a-SiO2 interface. Further x-ray absorption spectra simulations are performed, which aim to provide additional structural/electronic information on the oxygen atoms forming hydroxyl groups or P-O-Si chemical bonds at the interface region.

H2O incorporation in the phosphorene/a-SiO2 interface: a first-principles study.

PubMed

Scopel, Wanderlã L; Souza, Everson S; Miwa, R H

2017-02-22

Based on first-principles calculations, we investigate (i) the energetic stability and electronic properties of single-layer phosphorene (SLP) adsorbed on an amorphous SiO 2 surface (SLP/a-SiO 2 ), and (ii) the further incorporation of water molecules at the phosphorene/a-SiO 2 interface. In (i), we find that the phosphorene sheet binds to a-SiO 2 through van der Waals interactions, even in the presence of oxygen vacancies on the surface. The SLP/a-SiO 2 system presents a type-I band alignment, with the valence (conduction) band maximum (minimum) of the phosphorene lying within the energy gap of the a-SiO 2 substrate. The structure and the surface-potential corrugations promote the formation of electron-rich and electron-poor regions on the phosphorene sheet and at the SLP/a-SiO 2 interface. Such charge density puddles are strengthened by the presence of oxygen vacancies in a-SiO 2 . In (ii), because of the amorphous structure of the surface, we consider a number of plausible geometries for H 2 O embedded in the SLP/a-SiO 2 interface. There is an energetic preference for the formation of hydroxyl (OH) groups on the a-SiO 2 surface. Meanwhile, in the presence of oxygenated water or interstitial oxygen in the phosphorene sheet, we observe the formation of metastable OH bonded to the phosphorene, and the formation of energetically stable P-O-Si chemical bonds at the SLP/a-SiO 2 interface. Further x-ray absorption spectra simulations are performed, which aim to provide additional structural/electronic information on the oxygen atoms forming hydroxyl groups or P-O-Si chemical bonds at the interface region.

Flow-driven alignment of carbon nanotubes during floating evaporative self assembly

NASA Astrophysics Data System (ADS)

Berson, Arganthael; Jinkins, Katherine; Chan, Jason; Brady, Gerald; Gronski, Kjerstin; Gopalan, Padma; Evensen, Harold; Arnold, Michael

2017-11-01

Individual semi-conducting single-wall carbon nanotubes (s-SWCNTs) exhibit exceptional electronic properties, which makes them promising candidates for the next generation of semi-conductor electronics. In practice, field-effect transistors (FETs) are fabricated from arrays of s-SWCNTs deposited onto a substrate. In order to achieve high electronic performance, the s-SWCNTs in these arrays must be densely packed and well aligned. Floating Evaporative Self Assembly (FESA) is a new deposition technique developed at the UW-Madison that can achieve such high-quality s-SWCNT alignment. For example, it was used to fabricate the first s-SWCNT-based FETs to outperform gallium arsenide and silicon FETs. In FESA, a droplet of ink containing the s-SWCNTs is deposited onto a pool of water. The ink spreads on the water surface towards a substrate that is vertically pulled out of the water. A band of aligned s-SWCNTs is deposited with each drop of ink. High-speed imaging is combined with cross-polarized microscopy to elucidate the mechanisms behind the exceptional alignment of s-SWCNTs. Two key mechanisms are 1) the collection of s-SWCNTs at the ink-water interface and 2) the depinning of the air-ink-substrate contact line. Avenues for scaling up FESA will be presented.

Dislocation-driven growth of two-dimensional lateral quantum-well superlattices

PubMed Central

Chen, Jianyi; Li, Dongdong

2018-01-01

The advent of two-dimensional (2D) materials has led to extensive studies of heterostructures for novel applications. 2D lateral multiheterojunctions and superlattices have been recently demonstrated, but the available growth methods can only produce features with widths in the micrometer or, at best, 100-nm scale and usually result in rough and defective interfaces with extensive chemical intermixing. Widths smaller than 5 nm, which are needed for quantum confinement effects and quantum-well applications, have not been achieved. We demonstrate the growth of sub–2-nm quantum-well arrays in semiconductor monolayers, driven by the climb of misfit dislocations in a lattice-mismatched sulfide/selenide heterointerface. Density functional theory calculations provide an atom-by-atom description of the growth mechanism. The calculated energy bands reveal type II alignment suitable for quantum wells, suggesting that the structure could, in principle, be turned into a “conduit” of conductive nanoribbons for interconnects in future 2D integrated circuits via n-type modulation doping. This misfit dislocation–driven growth can be applied to different combinations of 2D monolayers with lattice mismatch, paving the way to a wide range of 2D quantum-well superlattices with controllable band alignment and nanoscale width. PMID:29740600

Direct measurement of Dirac point energy at the graphene/oxide interface.

PubMed

Xu, Kun; Zeng, Caifu; Zhang, Qin; Yan, Rusen; Ye, Peide; Wang, Kang; Seabaugh, Alan C; Xing, Huili Grace; Suehle, John S; Richter, Curt A; Gundlach, David J; Nguyen, N V

2013-01-09

We report the direct measurement of the Dirac point, the Fermi level, and the work function of graphene by performing internal photoemission measurements on a graphene/SiO(2)/Si structure with a unique optical-cavity enhanced test structure. A complete electronic band alignment at the graphene/SiO(2)/Si interfaces is accurately established. The observation of enhanced photoemission from a one-atom thick graphene layer was possible by taking advantage of the constructive optical interference in the SiO(2) cavity. The photoemission yield was found to follow the well-known linear density-of-states dispersion in the vicinity of the Dirac point. At the flat band condition, the Fermi level was extracted and found to reside 3.3 eV ± 0.05 eV below the bottom of the SiO(2) conduction band. When combined with the shift of the Fermi level from the Dirac point, we are able to ascertain the position of the Dirac point at 3.6 eV ± 0.05 eV with respect to the bottom of the SiO(2) conduction band edge, yielding a work function of 4.5 eV ± 0.05 eV which is in an excellent agreement with theory. The accurate determination of the work function of graphene is of significant importance to the engineering of graphene-based devices, and the measurement technique we have advanced in this Letter will have significant impact on numerous applications for emerging graphene-like 2-dimensional material systems.

Interfacial interactions of semiconductor with graphene and reduced graphene oxide: CeO2 as a case study.

PubMed

Xu, Liang; Huang, Wei-Qing; Wang, Ling-Ling; Huang, Gui-Fang

2014-11-26

The pursuit of superb building blocks of light harvesting systems has stimulated increasing efforts to develop graphene (GR)-based semiconductor composites for solar cells and photocatalysts. One critical issue for GR-based composites is understanding the interaction between their components, a problem that remains unresolved after intense experimental investigation. Here, we use cerium dioxide (CeO2) as a model semiconductor to systematically explore the interaction of semiconductor with GR and reduced graphene oxide (RGO) with large-scale ab initio calculations. The amount of charge transferred at the interfaces increases with the concentration of O atoms, demonstrating that the interaction between CeO2 and RGO is much stronger than that between CeO2 and GR due to the decrease of the average equilibrium distance between the interfaces. The stronger interaction between semiconductor and RGO is expected to be general, as evidenced by the results of two paradigms of TiO2 and Ag3PO4 coupled with RGO. The interfacial interaction can tune the band structure: the CeO2(111)/GR interface is a type-I heterojunction, while a type-II staggered band alignment exists between the CeO2(111) surface and RGO. The smaller band gap, type-II heterojunction, and negatively charged O atoms on the RGO as active sites are responsible for the enhanced photoactivity of CeO2/RGO composite. These findings can rationalize the available experimental reports and enrich our understanding of the interaction of GR-based composites for developing high-performance photocatalysts and solar cells.

Growth and characterization of highly tensile strained Ge{sub 1−x}Sn{sub x} formed on relaxed In{sub y}Ga{sub 1−y}P buffer layers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, Wei; D'Costa, Vijay Richard; Dong, Yuan

2016-03-28

Ge{sub 0.94}Sn{sub 0.06} films with high tensile strain were grown on strain-relaxed In{sub y}Ga{sub 1−y}P virtual substrates using solid-source molecular beam epitaxy. The in-plane tensile strain in the Ge{sub 0.94}Sn{sub 0.06} film was varied by changing the In mole fraction in In{sub x}Ga{sub 1−x}P buffer layer. The tensile strained Ge{sub 0.94}Sn{sub 0.06} films were investigated by transmission electron microscopy, x-ray diffraction, and Raman spectroscopy. An in-plane tensile strain of up to 1% in the Ge{sub 0.94}Sn{sub 0.06} was measured, which is much higher than that achieved using other buffer systems. Controlled thermal anneal experiment demonstrated that the strain was notmore » relaxed for temperatures up to 500 °C. The band alignment of the tensile strained Ge{sub 0.94}Sn{sub 0.06} on In{sub 0.77}Ga{sub 0.23}P was obtained by high resolution x-ray photoelectron spectroscopy. The Ge{sub 0.94}Sn{sub 0.06}/In{sub 0.77}Ga{sub 0.23}P interface was found to be of the type I band alignment, with a valence band offset of 0.31 ± 0.12 eV and a conduction band offset of 0.74 ± 0.12 eV.« less

The origin of high PCE in PTB7 based photovoltaics: proper charge neutrality level and free energy of charge separation at PTB7/PC71BM interface

PubMed Central

Park, Soohyung; Jeong, Junkyeong; Hyun, Gyeongho; Kim, Minju; Lee, Hyunbok; Yi, Yeonjin

2016-01-01

The energy level alignments at donor/acceptor interfaces in organic photovoltaics (OPVs) play a decisive role in device performance. However, little is known about the interfacial energetics in polymer OPVs due to technical issues of the solution process. Here, the frontier ortbial line-ups at the donor/acceptor interface in high performance polymer OPVs, PTB7/PC71BM, were investigated using in situ UPS, XPS and IPES. The evolution of energy levels during PTB7/PC71BM interface formation was investigated using vacuum electrospray deposition, and was compared with that of P3HT/PC61BM. At the PTB7/PC71BM interface, the interface dipole and the band bending were absent due to their identical charge neutrality levels. In contrast, a large interfacial dipole was observed at the P3HT/PC61BM interface. The measured photovoltaic energy gap (EPVG) was 1.10 eV for PTB7/PC71BM and 0.90 eV for P3HT/PC61BM. This difference in the EPVG leads to a larger open-circuit voltage of PTB7/PC71BM than that of P3HT/PC61BM. PMID:27734957

The origin of high PCE in PTB7 based photovoltaics: proper charge neutrality level and free energy of charge separation at PTB7/PC71BM interface.

PubMed

Park, Soohyung; Jeong, Junkyeong; Hyun, Gyeongho; Kim, Minju; Lee, Hyunbok; Yi, Yeonjin

2016-10-13

The energy level alignments at donor/acceptor interfaces in organic photovoltaics (OPVs) play a decisive role in device performance. However, little is known about the interfacial energetics in polymer OPVs due to technical issues of the solution process. Here, the frontier ortbial line-ups at the donor/acceptor interface in high performance polymer OPVs, PTB7/PC 71 BM, were investigated using in situ UPS, XPS and IPES. The evolution of energy levels during PTB7/PC 71 BM interface formation was investigated using vacuum electrospray deposition, and was compared with that of P3HT/PC 61 BM. At the PTB7/PC 71 BM interface, the interface dipole and the band bending were absent due to their identical charge neutrality levels. In contrast, a large interfacial dipole was observed at the P3HT/PC 61 BM interface. The measured photovoltaic energy gap (E PVG ) was 1.10 eV for PTB7/PC 71 BM and 0.90 eV for P3HT/PC 61 BM. This difference in the E PVG leads to a larger open-circuit voltage of PTB7/PC 71 BM than that of P3HT/PC 61 BM.

Modification of energy band alignment and electric properties of Pt/Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3}/Pt thin-film ferroelectric varactors by Ag impurities at interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hirsch, S.; Komissinskiy, P., E-mail: komissinskiy@oxide.tu-darmstadt.de; Flege, S.

2014-06-28

We report on the effects of Ag impurities at interfaces of parallel-plate Pt/Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3}/Pt thin film ferroelectric varactors. Ag impurities occur at the interfaces due to diffusion of Ag from colloidal silver paint used to attach the varactor samples with their back side to the plate heated at 600–750 °C during deposition of Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3}. X-ray photoelectron spectroscopy and secondary ion mass spectrometry suggest that amount and distribution of Ag adsorbed at the interfaces depend strongly on the adsorbent surface layer. In particular, Ag preferentially accumulates on top of the Pt bottom electrode. The presence of Agmore » significantly reduces the barrier height between Pt and Ba{sub 0.6}Sr{sub 0.4}TiO{sub 3} leading to an increased leakage current density and, thus, to a severe degradation of the varactor performance.« less

Controllable Schottky barrier in GaSe/graphene heterostructure: the role of interface dipole

NASA Astrophysics Data System (ADS)

Si, Chen; Lin, Zuzhang; Zhou, Jian; Sun, Zhimei

2017-03-01

The discoveries of graphene and other related two-dimensional crystals have recently led to a new technology: van der Waals (vdW) heterostructures based on these atomically thin materials. Such a paradigm has been proved promising for a wide range of applications from nanoelectronics to optoelectronics and spintronics. Here, using first-principles calculations, we investigate the electronic structure and interface characteristics of a newly synthesized GaSe/graphene (GaSe/g) vdW heterostructure. We show that the intrinsic electronic properties of GaSe and graphene are both well preserved in the heterostructure, with a Schottky barrier formed at the GaSe/g interface. More interestingly, the band alignment between graphene and GaSe can be effectively modulated by tuning the interfacial distance or applying an external electric filed. This makes the Schottky barrier height (SBH) controllable, which is highly desirable in the electronic and optoelectronic devices based on vdW heterostructures. In particular, the tunability of the interface dipole and potential step is further uncovered to be the underlying mechanism that ensures this controllable tuning of SBH.

High density of (pseudo) periodic twin-grain boundaries in molecular beam epitaxy-grown van der Waals heterostructure: MoTe{sub 2}/MoS{sub 2}

DOE Office of Scientific and Technical Information (OSTI.GOV)

Diaz, Horacio Coy; Ma, Yujing; Chaghi, Redhouane

2016-05-09

Growth of transition metal dichalcogenide heterostructures by molecular beam epitaxy (MBE) promises synthesis of artificial van der Waals materials with controllable layer compositions and separations. Here, we show that MBE growth of 2H-MoTe{sub 2} monolayers on MoS{sub 2} substrates results in a high density of mirror-twins within the films. The grain boundaries are tellurium deficient, suggesting that Te-deficiency during growth causes their formation. Scanning tunneling microscopy and spectroscopy reveal that the grain boundaries arrange in a pseudo periodic “wagon wheel” pattern with only ∼2.6 nm repetition length. Defect states from these domain boundaries fill the band gap and thus give themore » monolayer an almost metallic property. The band gap states pin the Fermi-level in MoTe{sub 2} and thus determine the band-alignment in the MoTe{sub 2}/MoS{sub 2} interface.« less

Growth and applications of GeSn-related group-IV semiconductor materials

PubMed Central

Zaima, Shigeaki; Nakatsuka, Osamu; Taoka, Noriyuki; Kurosawa, Masashi; Takeuchi, Wakana; Sakashita, Mitsuo

2015-01-01

We review the technology of Ge1−xSnx-related group-IV semiconductor materials for developing Si-based nanoelectronics. Ge1−xSnx-related materials provide novel engineering of the crystal growth, strain structure, and energy band alignment for realising various applications not only in electronics, but also in optoelectronics. We introduce our recent achievements in the crystal growth of Ge1−xSnx-related material thin films and the studies of the electronic properties of thin films, metals/Ge1−xSnx, and insulators/Ge1−xSnx interfaces. We also review recent studies related to the crystal growth, energy band engineering, and device applications of Ge1−xSnx-related materials, as well as the reported performances of electronic devices using Ge1−xSnx related materials. PMID:27877818

Growth and applications of GeSn-related group-IV semiconductor materials.

PubMed

Zaima, Shigeaki; Nakatsuka, Osamu; Taoka, Noriyuki; Kurosawa, Masashi; Takeuchi, Wakana; Sakashita, Mitsuo

2015-08-01

We review the technology of Ge 1- x Sn x -related group-IV semiconductor materials for developing Si-based nanoelectronics. Ge 1- x Sn x -related materials provide novel engineering of the crystal growth, strain structure, and energy band alignment for realising various applications not only in electronics, but also in optoelectronics. We introduce our recent achievements in the crystal growth of Ge 1- x Sn x -related material thin films and the studies of the electronic properties of thin films, metals/Ge 1- x Sn x , and insulators/Ge 1- x Sn x interfaces. We also review recent studies related to the crystal growth, energy band engineering, and device applications of Ge 1- x Sn x -related materials, as well as the reported performances of electronic devices using Ge 1- x Sn x related materials.

NERNST Vortex Potential Of A Genetic Oscillator

NASA Astrophysics Data System (ADS)

Garnett, Merrill; Jones, Bill

The vortex is a dynamic spiral. In molecular biology these have not been reported. We report a vortex compound, with oscillating energy. Toroglobulin (1) transfers 416 mv. to histone. This histone reductase enriches charge in the chromosome in spool proteins around which DNA is coiled. Controlling chromosome charge introduces energetics to gene compression. Impedance spectroscopy shows symmetric oscillations. Specific frequencies show amplitude increases. The Mott-Schottky scans show frequency bands. Histone bands are electronically reduced by Toroglobulin by 416 mv. The Nernst potentials of chemical systems correlate electric gradient to concentration gradients of charged particles. Charge polarization refers to laminar alignment. In formation of the Toroglobulin Ginzburg-Landau vortex, the polarization follows filament curvatures which spiral back on themselves. The magnetic dipoles achieve interactive resonance (esr). This spiral resonator with magnetic interfaces produces the measured Nernst potential.

Plexciton Dirac points and topological modes

DOE PAGES

Yuen-Zhou, Joel; Saikin, Semion K.; Zhu, Tony; ...

2016-06-09

Plexcitons are polaritonic modes that result from the strong coupling between excitons and plasmons. Here, we consider plexcitons emerging from the interaction of excitons in an organic molecular layer with surface plasmons in a metallic film. We predict the emergence of Dirac cones in the two-dimensional band-structure of plexcitons due to the inherent alignment of the excitonic transitions in the organic layer. An external magnetic field opens a gap between the Dirac cones if the plexciton system is interfaced with a magneto-optical layer. The resulting energy gap becomes populated with topologically protected one-way modes, which travel at the interface ofmore » this plexcitonic system. Furthermore, our theoretical proposal suggests that plexcitons are a convenient and simple platform for the exploration of exotic phases of matter and for the control of energy flow at the nanoscale.« less

Hybrid density functional study of band alignment in ZnO-GaN and ZnO-(Ga(1-x)Zn(x))(N(1-x)O(x))-GaN heterostructures.

PubMed

Wang, Zhenhai; Zhao, Mingwen; Wang, Xiaopeng; Xi, Yan; He, Xiujie; Liu, Xiangdong; Yan, Shishen

2012-12-05

The band alignment in ZnO-GaN and related heterostructures is crucial for uses in solar harvesting technology. Here, we report our density functional calculations of the band alignment and optical properties of ZnO-GaN and ZnO-(Ga(1-x)Zn(x))(N(1-x)O(x))-GaN heterostructures using a Heyd-Scuseria-Ernzerhof (HSE) hybrid functional. We found that the conventional GGA functionals underestimate not only the band gap but also the band offset of these heterostructures. Using the hybrid functional calculations, we show that the (Ga(1-x)Zn(x))(N(1-x)O(x)) solid solution has a direct band gap of about 2.608 eV, in good agreement with the experimental data. More importantly, this solid solution forms type-II band alignment with the host materials. A GaN-(Ga(1-x)Zn(x))(N(1-x)O(x))-ZnO core-shell solar cell model is presented to improve the visible light absorption ability and carrier collection efficiency.

Absence of paired crossing in the positive parity bands of 124Cs

NASA Astrophysics Data System (ADS)

Singh, A. K.; Basu, A.; Nag, Somnath; Hübel, H.; Domscheit, J.; Ragnarsson, I.; Al-Khatib, A.; Hagemann, G. B.; Herskind, B.; Elema, D. R.; Wilson, J. N.; Clark, R. M.; Cromaz, M.; Fallon, P.; Görgen, A.; Lee, I.-Y.; Ward, D.; Ma, W. C.

2018-02-01

High-spin states in 124Cs were populated in the 64Ni(64Ni,p 3 n ) reaction and the Gammasphere detector array was used to measure γ -ray coincidences. Both positive- and negative-parity bands, including bands with chiral configurations, have been extended to higher spin, where a shape change has been observed. The configurations of the bands before and after the alignment are discussed within the framework of the cranked Nilsson-Strutinsky model. The calculations suggest that the nucleus undergoes a shape transition from triaxial to prolate around spin I ≃22 of the positive-parity states. The alignment gain of 8 ℏ , observed in the positive-parity bands, is due to partial alignment of several valence nucleons. This indicates the absence of band crossing due to paired nucleons in the bands.

Composition dependence of band alignments in GaxIn1-xAsySb1-y heterojunctions lattice matched to GaSb and InAs

NASA Astrophysics Data System (ADS)

Shim, Kyurhee

2013-11-01

A theoretical model utilizing a universal tight binding method and a correlated function expansion technique is presented to calculate the valence band maximum (VBM) and the conduction band minimum (CBM) of the binary (GaAs, InAS, GaSb, and InSb) and quaternary alloy GaxIn1-xAsySb1-y systems. By organizing the relative positions of the VBM and CBM between semiconductors, the band alignments and band types in the heterojunctions are determined. A straddling (type-I) band alignment in InAs/GaAs, InSb/GaAs, and GaSb/InSb, staggered (type-II) band alignment in GaSb/GaAs, and broken (type-III) band alignment in InSb/InAs and InAs/GaSb are found respectively. In addition, the compositional variations of VBM, CBM, valence band offset, conduction band offset, and band type for the alloy GaxIn1-xAsySb1-y lattice matched on GaSb and InAs are obtained as increasing the composition x. A pronounced upward bowing for the VBM and a very slight upward bowing (almost linear) for CBM are found, respectively. By controlling the compositions (x, y), band type transitions occur. The GaxIn1-xAsySb1-y heterojunctions lattice matched to GaSb changes their band types from type-III at x ˜0→ to type-II at x = 0.07, and → to type-I at x = 0.38. In contrast, the GaxIn1-xAsySb1-y heterojunctions lattice matched to InAs changes their band types from type-II x ˜0→ to type-III at x = 0.32. Reasonable agreement is obtained between our theoretical results and existing experimental data.

Versatile dual organic interface layer for performance enhancement of polymer solar cells

NASA Astrophysics Data System (ADS)

Li, Zhiqi; Liu, Chunyu; Zhang, Zhihui; Li, Jinfeng; Zhang, Liu; Zhang, Xinyuan; Shen, Liang; Guo, Wenbin; Ruan, Shengping

2016-11-01

The electron transport layer plays a crucial role on determining electron injection and extraction, resulting from the effect of balancing charge transport and reducing the interfacial energy barrier. Decreasing the inherent incompatibility and enhancing electrical contact via employing appropriate buffer layer at the surface of hydrophobic organic active layer and hydrophilic inorganic electrode are also essential for charge collection. Herein, we demonstrate that an efficient dual polyelectrolytes interfacial layer composed of polyethylenimine (PEI) and conducting poly(9,9-dihexylfluorenyl-2,7-diyl) (PDHFD) is incorporated to investigate the interface energetics and electron transport in polymer solar cells (PSCs). The composited PEI/PDHFD interface layer (PPIL) overcomed the low conductivity of bare PEI polymer, which decreased series resistance and facilitated electron extraction at the ITO/PPIL-active layer interface. The introduction of the interface energy state of the PPIL reduced the work function of ITO so that it can mate the top of the valence band of the photoactive materials and promoted the formation of ohmic contact at ITO electrode interface. As a result, the composited PPIL tuned energy alignment and accelerated the electron transfer, leading to significantly increased photocurrent and power conversion efficiency (PCE) of the devices based on various representative polymer:fullerene systems.

Interfacial, Electrical, and Band Alignment Characteristics of HfO2/Ge Stacks with In Situ-Formed SiO2 Interlayer by Plasma-Enhanced Atomic Layer Deposition

NASA Astrophysics Data System (ADS)

Cao, Yan-Qiang; Wu, Bing; Wu, Di; Li, Ai-Dong

2017-05-01

In situ-formed SiO2 was introduced into HfO2 gate dielectrics on Ge substrate as interlayer by plasma-enhanced atomic layer deposition (PEALD). The interfacial, electrical, and band alignment characteristics of the HfO2/SiO2 high-k gate dielectric stacks on Ge have been well investigated. It has been demonstrated that Si-O-Ge interlayer is formed on Ge surface during the in situ PEALD SiO2 deposition process. This interlayer shows fantastic thermal stability during annealing without obvious Hf-silicates formation. In addition, it can also suppress the GeO2 degradation. The electrical measurements show that capacitance equivalent thickness of 1.53 nm and a leakage current density of 2.1 × 10-3 A/cm2 at gate bias of Vfb + 1 V was obtained for the annealed sample. The conduction (valence) band offsets at the HfO2/SiO2/Ge interface with and without PDA are found to be 2.24 (2.69) and 2.48 (2.45) eV, respectively. These results indicate that in situ PEALD SiO2 may be a promising interfacial control layer for the realization of high-quality Ge-based transistor devices. Moreover, it can be demonstrated that PEALD is a much more powerful technology for ultrathin interfacial control layer deposition than MOCVD.

Interfacial, Electrical, and Band Alignment Characteristics of HfO2/Ge Stacks with In Situ-Formed SiO2 Interlayer by Plasma-Enhanced Atomic Layer Deposition.

PubMed

Cao, Yan-Qiang; Wu, Bing; Wu, Di; Li, Ai-Dong

2017-12-01

In situ-formed SiO 2 was introduced into HfO 2 gate dielectrics on Ge substrate as interlayer by plasma-enhanced atomic layer deposition (PEALD). The interfacial, electrical, and band alignment characteristics of the HfO 2 /SiO 2 high-k gate dielectric stacks on Ge have been well investigated. It has been demonstrated that Si-O-Ge interlayer is formed on Ge surface during the in situ PEALD SiO 2 deposition process. This interlayer shows fantastic thermal stability during annealing without obvious Hf-silicates formation. In addition, it can also suppress the GeO 2 degradation. The electrical measurements show that capacitance equivalent thickness of 1.53 nm and a leakage current density of 2.1 × 10 -3 A/cm 2 at gate bias of V fb  + 1 V was obtained for the annealed sample. The conduction (valence) band offsets at the HfO 2 /SiO 2 /Ge interface with and without PDA are found to be 2.24 (2.69) and 2.48 (2.45) eV, respectively. These results indicate that in situ PEALD SiO 2 may be a promising interfacial control layer for the realization of high-quality Ge-based transistor devices. Moreover, it can be demonstrated that PEALD is a much more powerful technology for ultrathin interfacial control layer deposition than MOCVD.

Color tunable electroluminescence and resistance switching from a ZnO-nanorod-TaOx-p-GaN heterojunction.

PubMed

Zhao, J L; Teo, K L; Zheng, K; Sun, X W

2016-03-18

Well-aligned ZnO nanorods have been prepared on p-GaN-sapphire using a vapor phase transport (VPT) technique. A thin sputtered layer of TaOx is employed as the intermediate layer and an n-ZnO-TaOx-p-GaN heterojunction device has been achieved. The current transport of the heterojunction exhibited a typical resistance switching behavior, which originated from the filament forming and breaking in the TaOx layer. Color controllable electroluminescence (EL) was observed from the biased heterojunction at room temperature. Bluish-white wide band emission is achieved from the forward biased device in both the high resistance and low resistance states, while red emission can only be observed for the reverse biased device in the low resistance state. The correlation between the EL and resistance switching has been analyzed in-depth based on the interface band diagram of the heterojunction.

Landsat 8 thermal infrared sensor geometric characterization and calibration

USGS Publications Warehouse

Storey, James C.; Choate, Michael J.; Moe, Donald

2014-01-01

The Landsat 8 spacecraft was launched on 11 February 2013 carrying two imaging payloads: the Operational Land Imager (OLI) and the Thermal Infrared Sensor (TIRS). The TIRS instrument employs a refractive telescope design that is opaque to visible wavelengths making prelaunch geometric characterization challenging. TIRS geometric calibration thus relied heavily on on-orbit measurements. Since the two Landsat 8 payloads are complementary and generate combined Level 1 data products, the TIRS geometric performance requirements emphasize the co-alignment of the OLI and TIRS instrument fields of view and the registration of the OLI reflective bands to the TIRS long-wave infrared emissive bands. The TIRS on-orbit calibration procedures include measuring the TIRS-to-OLI alignment, refining the alignment of the three TIRS sensor chips, and ensuring the alignment of the two TIRS spectral bands. The two key TIRS performance metrics are the OLI reflective to TIRS emissive band registration accuracy, and the registration accuracy between the TIRS thermal bands. The on-orbit calibration campaign conducted during the commissioning period provided an accurate TIRS geometric model that enabled TIRS Level 1 data to meet all geometric accuracy requirements. Seasonal variations in TIRS-to-OLI alignment have led to several small calibration parameter adjustments since commissioning.

Optical characterization of type-I to type-II band alignment transition in GaAs/Al x Ga1-x As quantum rings grown by droplet epitaxy

NASA Astrophysics Data System (ADS)

Su, Linlin; Wang, Ying; Guo, Qinglin; Li, Xiaowei; Wang, Shufang; Fu, Guangsheng; Mazur, Yuriy I.; E Ware, Morgan; Salamo, Gregory J.; Liang, Baolai; Huffaker, Diana L.

2017-08-01

Optical properties of GaAs/Al x Ga1-x As quantum rings (QRs) grown on GaAs (1 0 0) by droplet epitaxy have been investigated as a function of the Al-composition in the Al x Ga1-x As barrier. A transition from type-I to type-II band alignment is observed for the QRs via photoluminescence (PL) and time-resolved photoluminescence (TRPL) measurements. While x  ⩽  0.45, the QR PL spectra show a blue-shift and an increasing intensity with increasing Al-composition, revealing the enhancement of quantum confinement in the QRs with type-I band alignment. While x  ⩾  0.60, the characteristic large blue-shift with excitation intensity and the much longer lifetime indicate the realization of a type-II band alignment. Due to the height fluctuation of QR structures grown by droplet epitaxy mode, it is not the large blue-shift of emission energy, but the long lifetime that becomes the more important feature to identify the type-II band alignment.

Dislocation-driven growth of two-dimensional lateral quantum-well superlattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhou, Wu; Zhang, Yu -Yang; Chen, Jianyi

Here, the advent of two-dimensional (2D) materials has led to extensive studies of heterostructures for novel applications. 2D lateral multiheterojunctions and superlattices have been recently demonstrated, but the available growth methods can only produce features with widths in the micrometer or, at best, 100-nm scale and usually result in rough and defective interfaces with extensive chemical intermixing. Widths smaller than 5 nm, which are needed for quantum confinement effects and quantum-well applications, have not been achieved. We demonstrate the growth of sub–2-nm quantum-well arrays in semiconductor monolayers, driven by the climb of misfit dislocations in a lattice-mismatched sulfide/selenide heterointerface. Densitymore » functional theory calculations provide an atom-by-atom description of the growth mechanism. The calculated energy bands reveal type II alignment suitable for quantum wells, suggesting that the structure could, in principle, be turned into a “conduit” of conductive nanoribbons for interconnects in future 2D integrated circuits via n-type modulation doping. This misfit dislocation–driven growth can be applied to different combinations of 2D monolayers with lattice mismatch, paving the way to a wide range of 2D quantum-well superlattices with controllable band alignment and nanoscale width.« less

Dislocation-driven growth of two-dimensional lateral quantum-well superlattices

DOE PAGES

Zhou, Wu; Zhang, Yu -Yang; Chen, Jianyi; ...

2018-03-23

Here, the advent of two-dimensional (2D) materials has led to extensive studies of heterostructures for novel applications. 2D lateral multiheterojunctions and superlattices have been recently demonstrated, but the available growth methods can only produce features with widths in the micrometer or, at best, 100-nm scale and usually result in rough and defective interfaces with extensive chemical intermixing. Widths smaller than 5 nm, which are needed for quantum confinement effects and quantum-well applications, have not been achieved. We demonstrate the growth of sub–2-nm quantum-well arrays in semiconductor monolayers, driven by the climb of misfit dislocations in a lattice-mismatched sulfide/selenide heterointerface. Densitymore » functional theory calculations provide an atom-by-atom description of the growth mechanism. The calculated energy bands reveal type II alignment suitable for quantum wells, suggesting that the structure could, in principle, be turned into a “conduit” of conductive nanoribbons for interconnects in future 2D integrated circuits via n-type modulation doping. This misfit dislocation–driven growth can be applied to different combinations of 2D monolayers with lattice mismatch, paving the way to a wide range of 2D quantum-well superlattices with controllable band alignment and nanoscale width.« less

Interfacial Electronic Structures of Photodetectors Based on C8BTBT/Perovskite.

PubMed

Li, Lin; Tong, Sichao; Zhao, Yuan; Wang, Can; Wang, Shitan; Lyu, Lu; Huang, Yingbao; Huang, Han; Yang, Junliang; Niu, Dongmei; Liu, Xiaoliang; Gao, Yongli

2018-06-07

Comprehensive measurements of ultraviolet photoemission spectroscopy, X-ray photoemission spectroscopy, X-ray diffraction, and atomic force microscopy are adopted to investigate the corelevance of energy level alignment, molecular orientation, and film growth of Au/C8BTBT/perovskite interfaces. A small energy offset of valence band maximum of 0.06 eV between perovskite and C8BTBT makes hole transportation feasible. About 0.65 eV upward shift of energy levels is observed with the deposition of the Au film on C8BTBT, which enhances hole transportation to the Au electrode. The observations from the interface analysis are supported by a prototype photodetector of Au (80 nm)/C8BTBT (20 nm)/perovskite (100 nm) that exhibits excellent performances whose responsivity can reach up to 2.65 A W -1 , 4 times higher than the best CH 3 NH 3 PbI 3 photodetectors.

Facile fabrication and electrical investigations of nanostructured p-Si/n-TiO2 hetero-junction diode

NASA Astrophysics Data System (ADS)

Kumar, Arvind; Mondal, Sandip; Rao, K. S. R. Koteswara

2018-05-01

In this work, we have fabricated the nanostructured p-Si/n-TiO2 hetero-junction diode by using a facile spin-coating method. The XRD analysis suggests the presence of well crystalline anatase TiO2 film on Si with small grain size (˜16 nm). We have drawn the band alignment using Anderson model to understand the electrical transport across the junction. The current-voltage (J-V) characteristics analysis reveals the good rectification ratio (103 at ± 3 V) and slightly higher ideality factor (4.7) of our device. The interface states are responsible for the large ideality factor as Si/TiO2 form a dissimilar interface and possess a large number of dangling bonds. The study reveals the promises to be used Si/TiO2 diode as an alternative to the traditional p-n homo-junction diode, which typically require high budget.

Band engineering in transition metal dichalcogenides: Stacked versus lateral heterostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Guo, Yuzheng; Robertson, John

2016-06-06

We calculate a large difference in the band alignments for transition metal dichalcogenide (TMD) heterojunctions when arranged in the stacked layer or lateral (in-plane) geometries, using direct supercell calculations. The stacked case follows the unpinned limit of the electron affinity rule, whereas the lateral geometry follows the strongly pinned limit of alignment of charge neutrality levels. TMDs therefore provide one of the few clear tests of band alignment models, whereas three-dimensional semiconductors give less stringent tests because of accidental chemical trends in their properties.

Microstructural evolution of a model, shear-banding micellar solution during shear startup and cessation.

PubMed

López-Barrón, Carlos R; Gurnon, A Kate; Eberle, Aaron P R; Porcar, Lionel; Wagner, Norman J

2014-04-01

We present direct measurements of the evolution of the segmental-level microstructure of a stable shear-banding polymerlike micelle solution during flow startup and cessation in the plane of flow. These measurements provide a definitive, quantitative microstructural understanding of the stages observed during flow startup: an initial elastic response with limited alignment that yields with a large stress overshoot to a homogeneous flow with associated micellar alignment that persists for approximately three relaxation times. This transient is followed by a shear (kink) band formation with a flow-aligned low-viscosity band that exhibits shear-induced concentration fluctuations and coexists with a nearly isotropic band of homogenous, highly viscoelastic micellar solution. Stable, steady banding flow is achieved only after approximately two reptation times. Flow cessation from this shear-banded state is also found to be nontrivial, exhibiting an initial fast relaxation with only minor structural relaxation, followed by a slower relaxation of the aligned micellar fluid with the equilibrium fluid's characteristic relaxation time. These measurements resolve a controversy in the literature surrounding the mechanism of shear banding in entangled wormlike micelles and, by means of comparison to existing literature, provide further insights into the mechanisms driving shear-banding instabilities in related systems. The methods and instrumentation described should find broad use in exploring complex fluid rheology and testing microstructure-based constitutive equations.

Clustalnet: the joining of Clustal and CORBA.

PubMed

Campagne, F

2000-07-01

Performing sequence alignment operations from a different program than the original sequence alignment code, and/or through a network connection, is often required. Interactive alignment editors and large-scale biological data analysis are common examples where such a flexibility is important. Interoperability between the alignment engine and the client should be obtained regardless of the architectures and programming languages of the server and client. Clustalnet, a Clustal alignment CORBA server is described, which was developed on the basis of Clustalw. This server brings the robustness of the algorithms and implementations of Clustal to a new level of reuse. A Clustalnet server object can be accessed from a program, transparently through the network. We present interfaces to perform the alignment operations and to control these operations via immutable contexts. The interfaces that select the contexts do not depend on the nature of the operation to be performed, making the design modular. The IDL interfaces presented here are not specific to Clustal and can be implemented on top of different sequence alignment algorithm implementations.

Trends on band alignments: Validity of Anderson's rule in SnS2- and SnSe2-based van der Waals heterostructures

NASA Astrophysics Data System (ADS)

Koda, Daniel S.; Bechstedt, Friedhelm; Marques, Marcelo; Teles, Lara K.

2018-04-01

Van der Waals (vdW) heterostructures are promising candidates for building blocks in novel electronic and optoelectronic devices with tailored properties, since their electronic action is dominated by the band alignments upon their contact. In this work, we analyze 10 vdW heterobilayers based on tin dichalcogenides by first-principles calculations. Structural studies show that all systems are stable, and that commensurability leads to smaller interlayer distances. Using hybrid functional calculations, we derive electronic properties and band alignments for all the heterosystems and isolated two-dimensional (2D) crystals. Natural band offsets are derived from calculated electron affinities and ionization energies of 11 freestanding 2D crystals. They are compared with band alignments in true heterojunctions, using a quantum mechanical criterion, and available experimental data. For the hBN/SnSe 2 system, we show that hBN suffers an increase in band gap, while leaving almost unchanged the electronic properties of SnSe2. Similarly, MX2 (M = Mo, W; X = S, Se) over SnX2 preserve the natural discontinuities from each side of the heterobilayer. Significant charge transfer occurs in junctions with graphene, which becomes p-doped and forms an Ohmic contact with SnX2. Zirconium and hafnium dichalcogenides display stronger interlayer interactions, leading to larger shifts in band alignments with tin dichalcogenides. Significant orbital overlap is found, which creates zero conduction band offset systems. The validity of the Anderson electron affinity rule is discussed. Failures of this model are traced back to interlayer interaction, band hybridization, and quantum dipoles. The systematic work sheds light on interfacial engineering for future vdW electronic and optoelectronic devices.

Hyperspectral face recognition using improved inter-channel alignment based on qualitative prediction models.

PubMed

Cho, Woon; Jang, Jinbeum; Koschan, Andreas; Abidi, Mongi A; Paik, Joonki

2016-11-28

A fundamental limitation of hyperspectral imaging is the inter-band misalignment correlated with subject motion during data acquisition. One way of resolving this problem is to assess the alignment quality of hyperspectral image cubes derived from the state-of-the-art alignment methods. In this paper, we present an automatic selection framework for the optimal alignment method to improve the performance of face recognition. Specifically, we develop two qualitative prediction models based on: 1) a principal curvature map for evaluating the similarity index between sequential target bands and a reference band in the hyperspectral image cube as a full-reference metric; and 2) the cumulative probability of target colors in the HSV color space for evaluating the alignment index of a single sRGB image rendered using all of the bands of the hyperspectral image cube as a no-reference metric. We verify the efficacy of the proposed metrics on a new large-scale database, demonstrating a higher prediction accuracy in determining improved alignment compared to two full-reference and five no-reference image quality metrics. We also validate the ability of the proposed framework to improve hyperspectral face recognition.

Eye muscle prosthesis.

PubMed

Scott, A B; Miller, J M; Collins, C C

1992-01-01

We inserted a silicone rubber elastic band along the course of a paralyzed lateral rectus and of a paralyzed superior oblique to restore alignment and to provide a spring against which the antagonist could pull. The lateral rectus band has been in place for 7 years. It provides alignment and a field of single binocular vision of 20 degrees. The superior oblique band has been in place for 17 months. It provides alignment and single vision over 30 degrees from the primary position except for a restriction in upgaze-adduction to 25 degrees (Brown syndrome) and in downgaze-adduction to 20 degrees. Such engineered elastic bands are a useful addition to current surgical techniques for management of cases of paralysis and restriction.

A simulation study to improve the efficiency of ZnO1-xSx/Cu2ZnSn (Sy, Se1-y)4 solar cells by composition-ratio control

NASA Astrophysics Data System (ADS)

Sharbati, S.; Norouzzadeh, E.; Mohammadi, S.

2018-04-01

This work investigates the impact of the conduction-band offset (CBO) and valence band offset (VBO) on the performance of Zn (O, S)/Cu2ZnSn (S, Se)4 solar cells by numerical simulations. The band gap alignment at the buffer-CZTS layer interface are controlled by the sulfur-to-oxygen and sulfur-to-selenium ratios. The simulation results show that the high sulfur content in the Zn (O, S) layer makes a big offset in the conduction band and high oxygen content in the in the Zn (O, S) layer eventuates in large valence band offset, that descends Cu2ZnSn (S, Se)4 solar cell performance. We established an initial device model based on an experimental device with world record efficiencies of 12.6%. This study shows that most suitable heterojunction for ZnO1-xSx/Cu2ZnSn (Sy, Se1-y)4 solar cells is when sulfur content ranging 19%-50% in the Zn (O, S) and 30%-50% in the CZTSSe. The efficiency of Cu2ZnSn (S, Se)4 solar cells will be achieved to 14.3%.

Critical Role of Interface and Crystallinity on the Performance and Photostability of Perovskite Solar Cell on Nickel Oxide

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nie, Wanyi; Tsai, Hsinhan; Blancon, Jean -Christophe

Hybrid perovskites are on a trajectory toward realizing the most efficient single-junction, solution-processed photovoltaic devices. However, a critical issue is the limited understanding of the correlation between the degree of crystallinity and the emergent perovskite/hole (or electron) transport layer on device performance and photostability. Here, the controlled growth of hybrid perovskites on nickel oxide (NiO) is shown, resulting in the formation of thin films with enhanced crystallinity with characteristic peak width and splitting reminiscent of the tetragonal phase in single crystals. Photophysical and interface sensitive measurements reveal a reduced trap density at the perovskite/NiO interface in comparison with perovskites grownmore » on poly(3,4-ethylene dioxy thiophene) polystyrene sulfonate. Photovoltaic cells exhibit a high open circuit voltage (1.12 V), indicating a near-ideal energy band alignment. Moreover, photostability of photovoltaic devices up to 10-Suns is observed, which is a direct result of the superior crystallinity of perovskite thin films on NiO. Here, these results elucidate the critical role of the quality of the perovskite/hole transport layer interface in rendering high-performance and photostable optoelectronic devices.« less

Critical Role of Interface and Crystallinity on the Performance and Photostability of Perovskite Solar Cell on Nickel Oxide.

PubMed

Nie, Wanyi; Tsai, Hsinhan; Blancon, Jean-Christophe; Liu, Fangze; Stoumpos, Costas C; Traore, Boubacar; Kepenekian, Mikael; Durand, Olivier; Katan, Claudine; Tretiak, Sergei; Crochet, Jared; Ajayan, Pulickel M; Kanatzidis, MercouriG; Even, Jacky; Mohite, Aditya D

2018-02-01

Hybrid perovskites are on a trajectory toward realizing the most efficient single-junction, solution-processed photovoltaic devices. However, a critical issue is the limited understanding of the correlation between the degree of crystallinity and the emergent perovskite/hole (or electron) transport layer on device performance and photostability. Here, the controlled growth of hybrid perovskites on nickel oxide (NiO) is shown, resulting in the formation of thin films with enhanced crystallinity with characteristic peak width and splitting reminiscent of the tetragonal phase in single crystals. Photophysical and interface sensitive measurements reveal a reduced trap density at the perovskite/NiO interface in comparison with perovskites grown on poly(3,4-ethylene dioxy thiophene) polystyrene sulfonate. Photovoltaic cells exhibit a high open circuit voltage (1.12 V), indicating a near-ideal energy band alignment. Moreover, photostability of photovoltaic devices up to 10-Suns is observed, which is a direct result of the superior crystallinity of perovskite thin films on NiO. These results elucidate the critical role of the quality of the perovskite/hole transport layer interface in rendering high-performance and photostable optoelectronic devices. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Critical Role of Interface and Crystallinity on the Performance and Photostability of Perovskite Solar Cell on Nickel Oxide

DOE PAGES

Nie, Wanyi; Tsai, Hsinhan; Blancon, Jean -Christophe; ...

2017-12-11

Hybrid perovskites are on a trajectory toward realizing the most efficient single-junction, solution-processed photovoltaic devices. However, a critical issue is the limited understanding of the correlation between the degree of crystallinity and the emergent perovskite/hole (or electron) transport layer on device performance and photostability. Here, the controlled growth of hybrid perovskites on nickel oxide (NiO) is shown, resulting in the formation of thin films with enhanced crystallinity with characteristic peak width and splitting reminiscent of the tetragonal phase in single crystals. Photophysical and interface sensitive measurements reveal a reduced trap density at the perovskite/NiO interface in comparison with perovskites grownmore » on poly(3,4-ethylene dioxy thiophene) polystyrene sulfonate. Photovoltaic cells exhibit a high open circuit voltage (1.12 V), indicating a near-ideal energy band alignment. Moreover, photostability of photovoltaic devices up to 10-Suns is observed, which is a direct result of the superior crystallinity of perovskite thin films on NiO. Here, these results elucidate the critical role of the quality of the perovskite/hole transport layer interface in rendering high-performance and photostable optoelectronic devices.« less

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

DOE PAGES

Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; ...

2017-02-21

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. Here, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by constructionmore » captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. This approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.« less

Energy level alignment at molecule-metal interfaces from an optimally tuned range-separated hybrid functional

NASA Astrophysics Data System (ADS)

Liu, Zhen-Fei; Egger, David A.; Refaely-Abramson, Sivan; Kronik, Leeor; Neaton, Jeffrey B.

2017-03-01

The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density functional theory calculations, especially those using local and semi-local functionals, often underestimate level alignment leading to inaccurate electronic structure and charge transport properties. In this work, we develop a new fully self-consistent predictive scheme to accurately compute level alignment at certain classes of complex heterogeneous molecule-metal interfaces based on optimally tuned range-separated hybrid functionals. Starting from a highly accurate description of the gas-phase electronic structure, our method by construction captures important nonlocal surface polarization effects via tuning of the long-range screened exchange in a range-separated hybrid in a non-empirical and system-specific manner. We implement this functional in a plane-wave code and apply it to several physisorbed and chemisorbed molecule-metal interface systems. Our results are in quantitative agreement with experiments, the both the level alignment and work function changes. Our approach constitutes a new practical scheme for accurate and efficient calculations of the electronic structure of molecule-metal interfaces.

Multilayer graphene growth on polar dielectric substrates using chemical vapour deposition

NASA Astrophysics Data System (ADS)

Karamat, S.; Çelik, K.; Shah Zaman, S.; Oral, A.

2018-06-01

High quality of graphene is necessary for its applications at industrial scale production. The most convenient way is its direct growth on dielectrics which avoid the transfer route of graphene from metal to dielectric substrate usually followed by graphene community. The choice of a suitable dielectric for the gate material which can replace silicon dioxide (SiO2) is in high demand. Various properties like permittivity, thermodynamic stability, film morphology, interface quality, bandgap and band alignment of other dielectrics with graphene needs more exploration. A potential dielectric material is required which could be used to grow graphene with all these qualities. Direct growth of graphene on magnesium oxide (MgO) substrates is an interesting idea and will be a new addition in the library of 2D materials. The present work is about the direct growth of graphene on MgO substrates by an ambient pressure chemical vapour deposition (CVD) method. We address the surface instability issue of the polar oxides which is the most challenging factor in MgO. Atomic force microscopy (AFM) measurements showed the topographical features of the graphene coated on MgO. X-ray photoelectron spectroscopy (XPS) study is carried out to extract information regarding the presence of necessary elements, their bonding with substrates and to confirm the sp-2 hybridization of carbon, which is a characteristic feature of graphene film. The chemical shift is due to the surface reconstruction of MgO in the prepared samples. For graphene-MgO interface, valence band offset (VBO) and conduction band offset (CBO) extracted from valence band spectra reported. Further, we predicted the energy band diagram for single layer and thin film of graphene. By using the room-temperature energy band gap values of MgO and graphene, the CBO is calculated to be 6.85 eV for single layer and 5.66 eV for few layer (1-3) of graphene layers.

A Novel Center Star Multiple Sequence Alignment Algorithm Based on Affine Gap Penalty and K-Band

NASA Astrophysics Data System (ADS)

Zou, Quan; Shan, Xiao; Jiang, Yi

Multiple sequence alignment is one of the most important topics in computational biology, but it cannot deal with the large data so far. As the development of copy-number variant(CNV) and Single Nucleotide Polymorphisms(SNP) research, many researchers want to align numbers of similar sequences for detecting CNV and SNP. In this paper, we propose a novel multiple sequence alignment algorithm based on affine gap penalty and k-band. It can align more quickly and accurately, that will be helpful for mining CNV and SNP. Experiments prove the performance of our algorithm.

Electrical properties of Si-Si interfaces obtained by room temperature covalent wafer bonding

NASA Astrophysics Data System (ADS)

Jung, A.; Zhang, Y.; Arroyo Rojas Dasilva, Y.; Isa, F.; von Känel, H.

2018-02-01

We study covalent bonds between p-doped Si wafers (resistivity ˜10 Ω cm) fabricated on a recently developed 200 mm high-vacuum system. Oxide- and void free interfaces were obtained by argon (Ar) or neon (Ne) sputtering prior to wafer bonding at room temperature. The influence of the sputter induced amorphous Si layer at the bonding interface on the electrical behavior is accessed with temperature-dependent current-voltage measurements. In as-bonded structures, charge transport is impeded by a potential barrier of 0.7 V at the interface with thermionic emission being the dominant charge transport mechanism. Current-voltage characteristics are found to be asymmetric which can tentatively be attributed to electric dipole formation at the interface as a result of the time delay between the surface preparation of the two bonding partners. Electron beam induced current measurements confirm the corresponding asymmetric double Schottky barrier like band-alignment. Moreover, we demonstrate that defect annihilation at a low temperature of 400 °C increases the electrical conductivity by up to three orders of magnitude despite the lack of recrystallization of the amorphous layer. This effect is found to be more pronounced for Ne sputtered surfaces which is attributed to the lighter atomic mass compared to Ar, inducing weaker lattice distortions during the sputtering.

Observation of γ-vibrations and alignments built on non-ground-state configurations in ¹⁵⁶Dy

DOE PAGES

Zhu, C. -H.; Hartley, D. J.; Riedinger, L. L.; ...

2015-03-26

The exact nature of the lowest K π=2⁺ rotational bands in all deformed nuclei remains obscure. Traditionally they are assumed to be collective vibrations of the nuclear shape in the γ degree of freedom perpendicular to the nuclear symmetry axis. Very few such γ-bands have been traced past the usual back-bending rotational alignments of high-j nucleons. We have investigated the structure of positive-parity bands in the N=90 nucleus ¹⁵⁶Dy, using the ¹⁴⁸Nd(¹²C,4n)¹⁵⁶Dy reaction at 65 MeV, observing the resulting γ-ray transitions with the Gammasphere array. The even- and odd-spin members of the π=2⁺ γ-band are observed to 32⁺ and 31⁺more » respectively. This rotational band faithfully tracks the ground-state configuration to the highest spins. The members of a possible γ-vibration built on the aligned yrast S-band are observed to spins 28⁺ and 27⁺. An even-spin positive-parity band, observed to spin 24⁺, is a candidate for an aligned S-band built on the seniority-zero configuration of the 0₂⁺ state at 676 keV. As a result, the crossing of this band with the 0₂⁺ band is at hw c = 0.28(1) MeV and is consistent with the configuration of the 0₂⁺ band not producing any blocking of the monopole pairing.« less

Tuning electronic transport in epitaxial graphene-based van der Waals heterostructures

NASA Astrophysics Data System (ADS)

Lin, Yu-Chuan; Li, Jun; de La Barrera, Sergio C.; Eichfeld, Sarah M.; Nie, Yifan; Addou, Rafik; Mende, Patrick C.; Wallace, Robert M.; Cho, Kyeongjae; Feenstra, Randall M.; Robinson, Joshua A.

2016-04-01

Two-dimensional tungsten diselenide (WSe2) has been used as a component in atomically thin photovoltaic devices, field effect transistors, and tunneling diodes in tandem with graphene. In some applications it is necessary to achieve efficient charge transport across the interface of layered WSe2-graphene, a semiconductor to semimetal junction with a van der Waals (vdW) gap. In such cases, band alignment engineering is required to ensure a low-resistance, ohmic contact. In this work, we investigate the impact of graphene electronic properties on the transport at the WSe2-graphene interface. Electrical transport measurements reveal a lower resistance between WSe2 and fully hydrogenated epitaxial graphene (EGFH) compared to WSe2 grown on partially hydrogenated epitaxial graphene (EGPH). Using low-energy electron microscopy and reflectivity on these samples, we extract the work function difference between the WSe2 and graphene and employ a charge transfer model to determine the WSe2 carrier density in both cases. The results indicate that WSe2-EGFH displays ohmic behavior at small biases due to a large hole density in the WSe2, whereas WSe2-EGPH forms a Schottky barrier junction.Two-dimensional tungsten diselenide (WSe2) has been used as a component in atomically thin photovoltaic devices, field effect transistors, and tunneling diodes in tandem with graphene. In some applications it is necessary to achieve efficient charge transport across the interface of layered WSe2-graphene, a semiconductor to semimetal junction with a van der Waals (vdW) gap. In such cases, band alignment engineering is required to ensure a low-resistance, ohmic contact. In this work, we investigate the impact of graphene electronic properties on the transport at the WSe2-graphene interface. Electrical transport measurements reveal a lower resistance between WSe2 and fully hydrogenated epitaxial graphene (EGFH) compared to WSe2 grown on partially hydrogenated epitaxial graphene (EGPH). Using low-energy electron microscopy and reflectivity on these samples, we extract the work function difference between the WSe2 and graphene and employ a charge transfer model to determine the WSe2 carrier density in both cases. The results indicate that WSe2-EGFH displays ohmic behavior at small biases due to a large hole density in the WSe2, whereas WSe2-EGPH forms a Schottky barrier junction. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr01902a

Theoretical calculation of performance enhancement in lattice-matched SiGeSn/GeSn p-channel tunneling field-effect transistor with type-II staggered tunneling junction

NASA Astrophysics Data System (ADS)

Wang, Hongjuan; Han, Genquan; Wang, Yibo; Peng, Yue; Liu, Yan; Zhang, Chunfu; Zhang, Jincheng; Hu, Shengdong; Hao, Yue

2016-04-01

In this work, a lattice-matched SiGeSn/GeSn heterostructure p-channel tunneling field-effect transistor (hetero-PTFET) with a type-II staggered tunneling junction (TJ) is investigated theoretically. Lattice matching and type-II band alignment at the Γ-point is obtained at the SiGeSn/GeSn interface by tuning Sn and Si compositions. A steeper subthreshold swing (SS) and a higher on state current (I ON) are demonstrated in SiGeSn/GeSn hetero-PTFET than in GeSn homo-PTFET. Si0.31Ge0.49Sn0.20/Ge0.88Sn0.12 hetero-PTFET achieves a 2.3-fold higher I ON than Ge0.88Sn0.12 homo-PTFET at V DD of 0.3 V. Hetero-PTFET achieves a more abrupt hole profile and a higher carrier density near TJ than the homo-PTFET, which contributes to the significantly enhanced band-to-band tunneling (BTBT) rate and tunneling current in hetero-PTFET.

Adsorption study of copper phthalocyanine on Si(111)(√3 × √3)R30°Ag surface

NASA Astrophysics Data System (ADS)

Menzli, S.; Ben Hamada, B.; Arbi, I.; Souissi, A.; Laribi, A.; Akremi, A.; Chefi, C.

2016-04-01

The adsorption of copper phthalocyanine (CuPc) molecules on Si(111)(√3 × √3)R30°Ag surface is studied at room temperature under ultra high vacuum. Crystallographic, chemical and electronic properties of the interface are investigated by low energy electron diffraction (LEED), ultraviolet and X-ray photoemission spectroscopies (UPS, XPS) and X-ray photoemission diffraction (XPD). LEED and XPD results indicate that after one monolayer deposition the molecular layer is highly ordered with a flat lying adsorption configuration. The corresponding pattern reveals the coexistence of three symmetrically equivalent orientations of molecules with respect to the substrate. XPS core level spectra of the substrate reveal that there is no discernible chemical interaction between molecules and substrate; however there is evidence of Fermi level movement. During the growth, the work function was found to decrease from 4.90 eV for the clean substrate to 4.35 eV for the highest coverage (60 monolayers). Within a thickness of two monolayer deposition an interface dipole of 0.35 eV and a band bending of 0.2 eV have been found. UPS spectra indicate the existence of a band bending of the highest occupied molecular orbital (HOMO) of 0.55 eV. The changes in the work function, in the Fermi level position and in the HOMO state have been used to determine the energy level alignment at the interface.

Band-offset-induced lateral shift of valley electrons in ferromagnetic MoS2/WS2 planar heterojunctions

NASA Astrophysics Data System (ADS)

Ghadiri, Hassan; Saffarzadeh, Alireza

2018-03-01

Low-energy coherent transport and a Goos-Hänchen (GH) lateral shift of valley electrons in planar heterojunctions composed of normal MoS2 and ferromagnetic WS2 monolayers are theoretically investigated. Two types of heterojunctions in the forms of WS2/MoS2/WS2 (type-A) and MoS2/WS2/MoS2 (type-B) with incident electrons in the MoS2 region are considered in which the lateral shift of electrons is induced by band alignments of the two constituent semiconductors. It is shown that the type-A heterojunction can act as an electron waveguide due to electron confinement between the two WS2/MoS2 interfaces which cause the incident electrons with an appropriate incidence angle to propagate along the interfaces. In this case, the spin- and valley-dependent GH shifts of totally reflected electrons from the interface lead to separated electrons with distinct spin-valley indexes after traveling a sufficiently long distance. In the type-B heterojunction, however, transmission resonances occur for incident electron beams passing through the structure, and large spin- and valley-dependent lateral shift values in propagating states can be achieved. Consequently, the transmitted electrons are spatially well-separated into electrons with distinct spin-valley indexes. Our findings reveal that the planar heterojunctions of transition metal dichalcogenides can be utilized as spin-valley beam filters and/or splitters without external gating.

Investigation of the two-quasiparticle bands in the doubly-odd nucleus 166Ta using a particle-number conserving cranked shell model

NASA Astrophysics Data System (ADS)

Zhang, ZhenHua

2016-07-01

The high-spin rotational properties of two-quasiparticle bands in the doubly-odd 166Ta are analyzed using the cranked shell model with pairing correlations treated by a particle-number conserving method, in which the blocking effects are taken into account exactly. The experimental moments of inertia and alignments and their variations with the rotational frequency hω are reproduced very well by the particle-number conserving calculations, which provides a reliable support to the configuration assignments in previous works for these bands. The backbendings in these two-quasiparticle bands are analyzed by the calculated occupation probabilities and the contributions of each orbital to the total angular momentum alignments. The moments of inertia and alignments for the Gallagher-Moszkowski partners of these observed two-quasiparticle rotational bands are also predicted.

The interface modification for GNWs/Si Schottky junction with PEI/PEIE interlayers

NASA Astrophysics Data System (ADS)

Zhou, Quan; Liu, Xiangzhi; Luo, Wei; Shen, Jun; Wang, Yuefeng; Wei, Dapeng

2018-03-01

Polyethylenimine ethoxylated (PEIE) and polyethyl-enimine (PEI), the two kinds of interface buffer layer, are widely used in the organic light-emitting diodes and solar cells for band alignment adjustment. In this report, we carefully studied the influence of the inserting organic layer on the graphene nanowalls(GNWS)/Si junction quality and the photoresponse of the Schottky devices. We found that thinner layers of PEI could decrease the dark current and improve the photo-to-dark ratio to 105 for n-Si devices. The s-kink effect and degradation of open circuit voltage could be observed for thicker thickness and excessive doping. Relatively, PEIE with stable thin layer not only improve the rectifying characteristics of p-Si devices but also the incident photon conversion efficiency. The maximus IPCE could reach 44% and be adjusted to zero by the reverse bias. The tunneling inhibition for electrons can be alleviated by increasing the barrier height. Our results provide an attractive method to improve the efficiency of pristine GNWs/Si junction with interface doping and passivation.

Effects of post-deposition annealing ambient on band alignment of RF magnetron-sputtered Y2O3 film on gallium nitride

PubMed Central

2013-01-01

The effects of different post-deposition annealing ambients (oxygen, argon, forming gas (95% N2 + 5% H2), and nitrogen) on radio frequency magnetron-sputtered yttrium oxide (Y2O3) films on n-type gallium nitride (GaN) substrate were studied in this work. X-ray photoelectron spectroscopy was utilized to extract the bandgap of Y2O3 and interfacial layer as well as establishing the energy band alignment of Y2O3/interfacial layer/GaN structure. Three different structures of energy band alignment were obtained, and the change of band alignment influenced leakage current density-electrical breakdown field characteristics of the samples subjected to different post-deposition annealing ambients. Of these investigated samples, ability of the sample annealed in O2 ambient to withstand the highest electric breakdown field (approximately 6.6 MV/cm) at 10−6 A/cm2 was related to the largest conduction band offset of interfacial layer/GaN (3.77 eV) and barrier height (3.72 eV). PMID:23360596

Two-color infrared detector

DOEpatents

Klem, John F; Kim, Jin K

2014-05-13

A two-color detector includes a first absorber layer. The first absorber layer exhibits a first valence band energy characterized by a first valence band energy function. A barrier layer adjoins the first absorber layer at a first interface. The barrier layer exhibits a second valence band energy characterized by a second valence band energy function. The barrier layer also adjoins a second absorber layer at a second interface. The second absorber layer exhibits a third valence band energy characterized by a third valence band energy function. The first and second valence band energy functions are substantially functionally or physically continuous at the first interface and the second and third valence band energy functions are substantially functionally or physically continuous at the second interface.

Gate-tunable resonant tunneling in double bilayer graphene heterostructures.

PubMed

Fallahazad, Babak; Lee, Kayoung; Kang, Sangwoo; Xue, Jiamin; Larentis, Stefano; Corbet, Christopher; Kim, Kyounghwan; Movva, Hema C P; Taniguchi, Takashi; Watanabe, Kenji; Register, Leonard F; Banerjee, Sanjay K; Tutuc, Emanuel

2015-01-14

We demonstrate gate-tunable resonant tunneling and negative differential resistance in the interlayer current-voltage characteristics of rotationally aligned double bilayer graphene heterostructures separated by hexagonal boron nitride (hBN) dielectric. An analysis of the heterostructure band alignment using individual layer densities, along with experimentally determined layer chemical potentials indicates that the resonance occurs when the energy bands of the two bilayer graphene are aligned. We discuss the tunneling resistance dependence on the interlayer hBN thickness, as well as the resonance width dependence on mobility and rotational alignment.

Epitaxial engineering of polar ɛ-Ga2O3 for tunable two-dimensional electron gas at the heterointerface

NASA Astrophysics Data System (ADS)

Cho, Sung Beom; Mishra, Rohan

2018-04-01

We predict the formation of a polarization-induced two-dimensional electron gas (2DEG) at the interface of ɛ-Ga2O3 and CaCO3, wherein the density of the 2DEG can be tuned by reversing the spontaneous polarization in ɛ-Ga2O3, for example, with an applied electric field. ɛ-Ga2O3 is a polar and metastable ultra-wide band-gap semiconductor. We use density-functional theory (DFT) calculations and coincidence-site lattice model to predict the region of epitaxial strain under which ɛ-Ga2O3 can be stabilized over its other competing polymorphs and suggest promising substrates. Using group-theoretical methods and DFT calculations, we show that ɛ-Ga2O3 is a ferroelectric material where the spontaneous polarization can be reversed through a non-polar phase by using an electric field. Based on the calculated band alignment of ɛ-Ga2O3 with various substrates, we show the formation of a 2DEG with a high sheet charge density of 1014 cm-2 at the interface with CaCO3 due to the spontaneous and piezoelectric polarization in ɛ-Ga2O3, which makes the system attractive for high-power and high-frequency applications.

The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method

DOE PAGES

Ma, Jie; Liu, Zhen-Fei; Neaton, Jeffrey B.; ...

2016-06-30

We apply a recently developed Wannier-Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. These results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.

Band Alignment in MoS2/WS2 Transition Metal Dichalcogenide Heterostructures Probed by Scanning Tunneling Microscopy and Spectroscopy.

PubMed

Hill, Heather M; Rigosi, Albert F; Rim, Kwang Taeg; Flynn, George W; Heinz, Tony F

2016-08-10

Using scanning tunneling microscopy (STM) and scanning tunneling spectroscopy (STS), we examine the electronic structure of transition metal dichalcogenide heterostructures (TMDCHs) composed of monolayers of MoS2 and WS2. STS data are obtained for heterostructures of varying stacking configuration as well as the individual monolayers. Analysis of the tunneling spectra includes the influence of finite sample temperature, yield information about the quasi-particle bandgaps, and the band alignment of MoS2 and WS2. We report the band gaps of MoS2 (2.16 ± 0.04 eV) and WS2 (2.38 ± 0.06 eV) in the materials as measured on the heterostructure regions and the general type II band alignment for the heterostructure, which shows an interfacial band gap of 1.45 ± 0.06 eV.

Protein docking by the interface structure similarity: how much structure is needed?

PubMed

Sinha, Rohita; Kundrotas, Petras J; Vakser, Ilya A

2012-01-01

The increasing availability of co-crystallized protein-protein complexes provides an opportunity to use template-based modeling for protein-protein docking. Structure alignment techniques are useful in detection of remote target-template similarities. The size of the structure involved in the alignment is important for the success in modeling. This paper describes a systematic large-scale study to find the optimal definition/size of the interfaces for the structure alignment-based docking applications. The results showed that structural areas corresponding to the cutoff values <12 Å across the interface inadequately represent structural details of the interfaces. With the increase of the cutoff beyond 12 Å, the success rate for the benchmark set of 99 protein complexes, did not increase significantly for higher accuracy models, and decreased for lower-accuracy models. The 12 Å cutoff was optimal in our interface alignment-based docking, and a likely best choice for the large-scale (e.g., on the scale of the entire genome) applications to protein interaction networks. The results provide guidelines for the docking approaches, including high-throughput applications to modeled structures.

An indirect method of studying band alignments in nBn photodetectors using off-axis electron holography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shen, Xiao-Meng, E-mail: xiaomeng.shen@asu.edu; Center for Photonics Innovation, Arizona State University, Tempe, Arizona 85287; He, Zhao-Yu

2015-09-21

Mid-wave and long-wave infrared nBn photodetectors with absorbers consisting of InAs/InAsSb superlattices and barriers consisting of InAs/AlGaSb(As) superlattices were grown using molecular beam epitaxy. High-resolution X-ray diffraction showing significant differences in Ga composition in the barrier layer, and different dark current behavior at 77 K, suggested the possibility of different types of band alignments between the barrier layer and the absorber for the mid- and long-wave infrared samples. Examination of the barrier layers using off-axis electron holography showed the presence of positive charge with an estimated density of 1.8 × 10{sup 17}/cm{sup 3} in the mid-wave sample as a result of a type-IImore » band alignment, whereas negligible charge was detected in the long-wave sample, consistent with a type-I band alignment.« less

Energy band offsets of dielectrics on InGaZnO4

NASA Astrophysics Data System (ADS)

Hays, David C.; Gila, B. P.; Pearton, S. J.; Ren, F.

2017-06-01

Thin-film transistors (TFTs) with channels made of hydrogenated amorphous silicon (a-Si:H) and polycrystalline silicon (poly-Si) are used extensively in the display industry. Amorphous silicon continues to dominate large-format display technology, but a-Si:H has a low electron mobility, μ ˜ 1 cm2/V s. Transparent, conducting metal-oxide materials such as Indium-Gallium-Zinc Oxide (IGZO) have demonstrated electron mobilities of 10-50 cm2/V s and are candidates to replace a-Si:H for TFT backplane technologies. The device performance depends strongly on the type of band alignment of the gate dielectric with the semiconductor channel material and on the band offsets. The factors that determine the conduction and valence band offsets for a given material system are not well understood. Predictions based on various models have historically been unreliable and band offset values must be determined experimentally. This paper provides experimental band offset values for a number of gate dielectrics on IGZO for next generation TFTs. The relationship between band offset and interface quality, as demonstrated experimentally and by previously reported results, is also explained. The literature shows significant variations in reported band offsets and the reasons for these differences are evaluated. The biggest contributor to conduction band offsets is the variation in the bandgap of the dielectrics due to differences in measurement protocols and stoichiometry resulting from different deposition methods, chemistry, and contamination. We have investigated the influence of valence band offset values of strain, defects/vacancies, stoichiometry, chemical bonding, and contamination on IGZO/dielectric heterojunctions. These measurements provide data needed to further develop a predictive theory of band offsets.

High-spin states in 103,105Mo, 103Nb, and the νh11/2 alignment

NASA Astrophysics Data System (ADS)

Hua, H.; Wu, C. Y.; Cline, D.; Hayes, A. B.; Teng, R.; Clark, R. M.; Fallon, P.; Macchiavelli, A. O.; Vetter, K.

2002-06-01

High-spin states in neutron-rich nuclei 103,105Mo,103Nb have been studied using the 238U(α,f) fusion-fission reaction. The deexcitation γ rays were detected by Gammasphere in coincidence with the detection of both fission fragments by the Rochester 4π heavy-ion detector array, CHICO. The measured fission kinematics were used to deduce the masses and velocity vectors for both fission fragments. This allowed Doppler-shift corrections to be applied to the observed γ rays on an event-by-event basis and the origin of γ rays from either fission fragment to be established. With such advantages, the yrast sequences for these nuclei have been extended to the band crossing region. This band crossing is ascribed to the alignment of a pair of h11/2 neutrons, which is supported by the observed blocking effect for the νh11/2 band in 105Mo while there is no evidence for blocking in the alignment measured for either the νd5/2 band in 103Mo or the πg9/2 band in 103Nb. The observed upbend, rather than the sharp backbend seen in the Ru-Pd region, indicates a strong interaction between the ground-state and the aligned h11/2 bands.

Evidence of Type-II Band Alignment in III-nitride Semiconductors: Experimental and theoretical investigation for In0.17Al0.83N/GaN heterostructures

PubMed Central

Wang, Jiaming; Xu, Fujun; Zhang, Xia; An, Wei; Li, Xin-Zheng; Song, Jie; Ge, Weikun; Tian, Guangshan; Lu, Jing; Wang, Xinqiang; Tang, Ning; Yang, Zhijian; Li, Wei; Wang, Weiying; Jin, Peng; Chen, Yonghai; Shen, Bo

2014-01-01

Type-II band alignment structure is coveted in the design of photovoltaic devices and detectors, since it is beneficial for the transport of photogenerated carriers. Regrettably, for group-III-nitride wide bandgap semiconductors, all existing devices are limited to type-I heterostructures, owing to the unavailable of type-II ones. This seriously restricts the designing flexibility for optoelectronic devices and consequently the relevant performance of this material system. Here we show a brandnew type-II band alignment of the lattice-matched In0.17Al0.83N/GaN heterostructure from the perspective of both experimental observations and first-principle theoretical calculations. The band discontinuity is dominated by the conduction band offset ΔEC, with a small contribution from the valence band offset ΔEV which equals 0.1 eV (with being above). Our work may open up new prospects to realize high-performance III-Nitrides optoelectronic devices based on type-II energy band engineering. PMID:25283334

Evidence of type-II band alignment in III-nitride semiconductors: experimental and theoretical investigation for In 0.17 Al 0.83 N/GaN heterostructures.

PubMed

Wang, Jiaming; Xu, Fujun; Zhang, Xia; An, Wei; Li, Xin-Zheng; Song, Jie; Ge, Weikun; Tian, Guangshan; Lu, Jing; Wang, Xinqiang; Tang, Ning; Yang, Zhijian; Li, Wei; Wang, Weiying; Jin, Peng; Chen, Yonghai; Shen, Bo

2014-10-06

Type-II band alignment structure is coveted in the design of photovoltaic devices and detectors, since it is beneficial for the transport of photogenerated carriers. Regrettably, for group-III-nitride wide bandgap semiconductors, all existing devices are limited to type-I heterostructures, owing to the unavailable of type-II ones. This seriously restricts the designing flexibility for optoelectronic devices and consequently the relevant performance of this material system. Here we show a brandnew type-II band alignment of the lattice-matched In 0.17 Al 0.83 N/GaN heterostructure from the perspective of both experimental observations and first-principle theoretical calculations. The band discontinuity is dominated by the conduction band offset ΔEC, with a small contribution from the valence band offset ΔEV which equals 0.1 eV (with E(AlInN(VBM) being above E(GaN)(VBM)). Our work may open up new prospects to realize high-performance III-Nitrides optoelectronic devices based on type-II energy band engineering.

Approximate static condensation algorithm for solving multi-material diffusion problems on meshes non-aligned with material interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kikinzon, Evgeny; Kuznetsov, Yuri; Lipnikov, Konstatin

In this study, we describe a new algorithm for solving multi-material diffusion problem when material interfaces are not aligned with the mesh. In this case interface reconstruction methods are used to construct approximate representation of interfaces between materials. They produce so-called multi-material cells, in which materials are represented by material polygons that contain only one material. The reconstructed interface is not continuous between cells. Finally, we suggest the new method for solving multi-material diffusion problems on such meshes and compare its performance with known homogenization methods.

Approximate static condensation algorithm for solving multi-material diffusion problems on meshes non-aligned with material interfaces

DOE PAGES

Kikinzon, Evgeny; Kuznetsov, Yuri; Lipnikov, Konstatin; ...

2017-07-08

In this study, we describe a new algorithm for solving multi-material diffusion problem when material interfaces are not aligned with the mesh. In this case interface reconstruction methods are used to construct approximate representation of interfaces between materials. They produce so-called multi-material cells, in which materials are represented by material polygons that contain only one material. The reconstructed interface is not continuous between cells. Finally, we suggest the new method for solving multi-material diffusion problems on such meshes and compare its performance with known homogenization methods.

On the Alignment of Strain, Vorticity and Scalar Gradient in Turbulent, Buoyant, Nonpremixed Flames

NASA Technical Reports Server (NTRS)

Boratav, O. N.; Elghobashi, S. E.; Zhong, R.

1999-01-01

The alignment of vorticity and scalar gradient with the eigendirections of the rate of strain tensor is investigated in turbulent buoyant nonpremixed horizontal and vertical flames. The uniqueness of a buoyant nonpremixed flame is that it contains regions with distinct alignment characteristics. The strain-enstrophy angle Psi is used to identify these regions. Examination of the vorticity field and the vorticity production in these different regions indicates that Psi and consequently the alignment properties near the flame surface identified by the mixture fraction band F approximately equals F(sub st) differ from those in the fuel region, F > F(sub st) and the oxidizer region, F < F(sub st). The F approximately equals F(sub st) band shows strain-dominance resulting in vorticity/alpha alignment while F > F(sub st) (and F < F(sub st) for the vertical flame) band(s) show(s) vorticity/beta alignment. The implication of this result is that the scalar dissipation, epsilon(sub F), attains its maximum value always near F approximately equals F(sub st). These results are also discussed within the framework of recent dynamical results [Galanti et al., Nonlinearity 10, 1675 (1997)] suggesting that the Navier-Stokes equations evolved towards an attracting solution. It is shown that the properties of such an attracting solution are also consistent with our results of buoyant turbulent nonpremixed flames.

The energy level alignment at metal–molecule interfaces using Wannier–Koopmans method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ma, Jie; Wang, Lin-Wang, E-mail: lwwang@lbl.gov; Liu, Zhen-Fei

2016-06-27

We apply a recently developed Wannier–Koopmans method (WKM), based on density functional theory (DFT), to calculate the electronic energy level alignment at an interface between a molecule and metal substrate. We consider two systems: benzenediamine on Au (111), and a bipyridine-Au molecular junction. The WKM calculated level alignment agrees well with the experimental measurements where available, as well as previous GW and DFT + Σ results. Our results suggest that the WKM is a general approach that can be used to correct DFT eigenvalue errors, not only in bulk semiconductors and isolated molecules, but also in hybrid interfaces.

Energy level alignment in TiO2/metal sulfide/polymer interfaces for solar cell applications.

PubMed

Lindblad, Rebecka; Cappel, Ute B; O'Mahony, Flannan T F; Siegbahn, Hans; Johansson, Erik M J; Haque, Saif A; Rensmo, Håkan

2014-08-28

Semiconductor sensitized solar cell interfaces have been studied with photoelectron spectroscopy to understand the interfacial electronic structures. In particular, the experimental energy level alignment has been determined for complete TiO2/metal sulfide/polymer interfaces. For the metal sulfides CdS, Sb2S3 and Bi2S3 deposited from single source metal xanthate precursors, it was shown that both driving forces for electron injection into TiO2 and hole transfer to the polymer decrease for narrower bandgaps. The energy level alignment results were used in the discussion of the function of solar cells with the same metal sulfides as light absorbers. For example Sb2S3 showed the most favourable energy level alignment with 0.3 eV driving force for electron injection and 0.4 eV driving force for hole transfer and also the most efficient solar cells due to high photocurrent generation. The energy level alignment of the TiO2/Bi2S3 interface on the other hand showed no driving force for electron injection to TiO2, and the performance of the corresponding solar cell was very low.

Frontiers of controlling energy levels at interfaces

NASA Astrophysics Data System (ADS)

Koch, Norbert

The alignment of electron energy levels at interfaces between semiconductors, dielectrics, and electrodes determines the function and efficiency of all electronic and optoelectronic devices. Reliable guidelines for predicting the level alignment for a given material combination and methods to adjust the intrinsic energy landscape are needed to enable efficient engineering approaches. These are sufficiently understood for established electronic materials, e.g., Si, but for the increasing number of emerging materials, e.g., organic and 2D semiconductors, perovskites, this is work in progress. The intrinsic level alignment and the underlying mechanisms at interfaces between organic and inorganic semiconductors are discussed first. Next, methods to alter the level alignment are introduced, which all base on proper charge density rearrangement at a heterojunction. As interface modification agents we use molecular electron acceptors and donors, as well as molecular photochromic switches that add a dynamic aspect and allow device multifunctionality. For 2D semiconductors surface transfer doping with molecular acceptors/donors transpires as viable method to locally tune the Fermi-level position in the energy gap. The fundamental electronic properties of a prototypical 1D interface between intrinsic and p-doped 2D semiconductor regions are derived from local (scanning probe) and area-averaged (photoemission) spectroscopy experiments. Future research opportunities for attaining unsurpassed interface control through charge density management are discussed.

Photoluminescence and Band Alignment of Strained GaAsSb/GaAs QW Structures Grown by MBE on GaAs

PubMed Central

Sadofyev, Yuri G.; Samal, Nigamananda

2010-01-01

An in-depth optimization of growth conditions and investigation of optical properties including discussions on band alignment of GaAsSb/GaAs quantum well (QW) on GaAs by molecular beam epitaxy (MBE) are reported. Optimal MBE growth temperature of GaAsSb QW is found to be 470 ± 10 °C. GaAsSb/GaAs QW with Sb content ~0.36 has a weak type-II band alignment with valence band offset ratio QV ~1.06. A full width at half maximum (FWHM) of ~60 meV in room temperature (RT) photoluminescence (PL) indicates fluctuation in electrostatic potential to be less than 20 meV. Samples grown under optimal conditions do not exhibit any blue shift of peak in RT PL spectra under varying excitation.

N=151Pu,Cm and Cf nuclei under rotational stress: Role of higher-order deformations

DOE PAGES

Hota, S. S.; Chowdhury, P.; Khoo, T. L.; ...

2014-10-18

The fast-rotating N=151 isotones 245Pu, 247Cm and 249Cf have been studied through inelastic excitation and transfer reactions with radioactive targets. While all have a ground-state band built on a νj 15/2[734]9/2 - Nilsson configuration, new excited bands have also been observed in each isotone. These odd-N excited bands allow a comparison of the alignment behavior for two different configurations, where the νj 15/2 alignment is either blocked or allowed. The effect of higher order deformations is explored through cranking calculations, which help clarify the elusive nature of νj 15/2 alignments.

The Interfacial Thermal Conductance of Epitaxial Metal-Semiconductor Interfaces

NASA Astrophysics Data System (ADS)

Ye, Ning

Understanding heat transport at nanometer and sub-nanometer lengthscales is critical to solving a wide range of technological challenges related to thermal management and energy conversion. In particular, finite Interfacial Thermal Conductance (ITC) often dominates transport whenever multiple interfaces are closely spaced together or when heat originates from sources that are highly confined by interfaces. Examples of the former include superlattices, thin films, quantum cascade lasers, and high density nanocomposites. Examples of the latter include FinFET transistors, phase-change memory, and the plasmonic transducer of a heat-assisted magnetic recording head. An understanding of the physics of such interfaces is still lacking, in part because experimental investigations to-date have not bothered to carefully control the structure of interfaces studied, and also because the most advanced theories have not been compared to the most robust experimental data. This thesis aims to resolve this by investigating ITC between a range of clean and structurally well-characterized metal-semiconductor interfaces using the Time-Domain Thermoreflectance (TDTR) experimental technique, and by providing theoretical/computational comparisons to the experimental data where possible. By studying the interfaces between a variety of materials systems, each with unique aspects to their tunability, I have been able to answer a number of outstanding questions regarding the importance of interfacial quality (epitaxial/non-epitaxial interfaces), semiconductor doping, matching of acoustic and optical phonon band structure, and the role of phonon transport mechanisms apart from direct elastic transmission on ITC. In particular, we are able to comment on the suitability of the diffuse mismatch model (DMM) to describe the transport across epitaxial interfaces. To accomplish this goal, I studied interfacial thermal transport across CoSi2, TiSi2, NiSi and PtSi - Si(100) and Si(111), (silicides-silicon), interfaces with varying levels of disorder (epitaxial and non-epitaxial). The ITC values of silicides-silicon interfaces observed in this study are higher than those of other metallic interfaces to Si found in literature. Most surprisingly, it is experimentally found that ITC values are independent of interfacial quality and substrate orientation. Computationally, it is found that the non-equilibrium atomistic Green's Function technique (NEGF), which is specically designed to simulate coherent elastic phonon transport across interfaces, significantly underpredicts ITC values for CoSi2-Si interfaces, suggesting that energy transport does not occur purely by coherent transmission of phonons, even for epitaxial interfaces. In contrast, the Diffuse Mismatch Model closely mimics the experimentally observed ITC values for CoSi 2-Si, NiSi-Si and TiSi2-Si interfaces, and only slightly overestimating the same for PtSi-Si interfaces. Furthermore, the results also show that ITC is independent of degenerate doping up to doping levels of ≈1 x 1019 cm-3, indicating there is no significant direct electronic transport or transport effects which depend on long-range metal-semiconductor band alignment. Then, I study the effect of phonon band structure on ITC through measurements of epitaxial NiAl1-xGax-GaAs interfaces for varying levels of alloy composition, which independently tunes the mass of the metal's heavy atom without much affect on the lattice structure or interatomic force constants. The ITC values are found to linearly increase with increasing Ga content, consistent with the disappearance of a phonon band gap in NiAl 1-xGax films with increasing Ga content, which enhances the phonon transmission coefficients due to a better density of states overlap between the two (NiAl1-xGax, GaAs) materials. Finally, I study a unique subset of epitaxial rocksalt interfaces between the Group IV metal nitrides (TiN, ZrN, and HfN) to MgO substrates as well as ScN layers. Prior to the currrent study, TiN-MgO was the only measured interface of this type, and maintained the record for the highest reported ITC for a metal-semiconductor interface. By varying the Group IV metal, the mass of the metal's light atom was independently tuned, allowing the ability to tune the acoustic phonon frequencies in the metal without significant effect to optical phonon band structure. We find that the ITC of all the studied interfaces are quite high, significantly exceeding the DMM predictions, and in the case of XN-ScN interfaces even exceed the radiative limit for elastic phonon transport. The results imply that mechanisms such as anharmonic phonon transmission, strong cross-interfacial electron phonon coupling, or direct electric transmission are required to explain the transport. The TiN-ScN interface conductance is the highest room temperature metal-dielectric conductance ever reported.

Probing the liquid crystal alignment interface and switching dynamics in a slab waveguide architecture

NASA Astrophysics Data System (ADS)

Gotjen, Henry G.; Kolacz, Jakub; Myers, Jason D.; Frantz, Jesse A.; Bekele, Robel Y.; Naciri, Jawad; Spillmann, Christopher M.

2018-02-01

A non-mechanical refractive laser beam steering device has been developed to provide continuous, two-dimensional steering of infrared beams. The technology implements a dielectric slab waveguide architecture with a liquid crystal (LC) cladding. With voltage control, the birefringence of the LC can be leveraged to tune the effective index of the waveguide under an electrode. With a clever prism electrode design a beam coupled into the waveguide can be deflected continuously in two dimensions as it is coupled out into free space. The optical interaction with LC in this beamsteerer is unique from typical LC applications: only the thin layer of LC (100s of nm) near the alignment interface interacts with the beam's evanescent field. Whereas most LC interactions take place over short path lengths (microns) in the bulk of the material, here we can interrogate the behavior of LC near the alignment interface over long path lengths (centimeters). In this work the beamsteerer is leveraged as a tool to study the behavior of LC near the alignment layer in contrast to the bulk material. We find that scattering is substantially decreased near the alignment interface due to the influence of the surface anchoring energy to suppress thermal fluctuations. By tracking the position of the deflected beam with a high speed camera, we measure response times of the LC near the interface in off-to-on switching ( ms) and on-to-off switching ( 100ms). Combined, this work will provide a path for improved alignment techniques, greater optical throughput, and faster response times in this unique approach to non-mechanical beamsteering.

Atomically precise graphene nanoribbon heterojunctions from a single molecular precursor

NASA Astrophysics Data System (ADS)

Nguyen, Giang D.; Tsai, Hsin-Zon; Omrani, Arash A.; Marangoni, Tomas; Wu, Meng; Rizzo, Daniel J.; Rodgers, Griffin F.; Cloke, Ryan R.; Durr, Rebecca A.; Sakai, Yuki; Liou, Franklin; Aikawa, Andrew S.; Chelikowsky, James R.; Louie, Steven G.; Fischer, Felix R.; Crommie, Michael F.

2017-11-01

The rational bottom-up synthesis of atomically defined graphene nanoribbon (GNR) heterojunctions represents an enabling technology for the design of nanoscale electronic devices. Synthetic strategies used thus far have relied on the random copolymerization of two electronically distinct molecular precursors to yield GNR heterojunctions. Here we report the fabrication and electronic characterization of atomically precise GNR heterojunctions prepared through late-stage functionalization of chevron GNRs obtained from a single precursor. Post-growth excitation of fully cyclized GNRs induces cleavage of sacrificial carbonyl groups, resulting in atomically well-defined heterojunctions within a single GNR. The GNR heterojunction structure was characterized using bond-resolved scanning tunnelling microscopy, which enables chemical bond imaging at T = 4.5 K. Scanning tunnelling spectroscopy reveals that band alignment across the heterojunction interface yields a type II heterojunction, in agreement with first-principles calculations. GNR heterojunction band realignment proceeds over a distance less than 1 nm, leading to extremely large effective fields.

Stability of the tungsten diselenide and silicon carbide heterostructure against high energy proton exposure

NASA Astrophysics Data System (ADS)

Walker, Roger C.; Shi, Tan; Jariwala, Bhakti; Jovanovic, Igor; Robinson, Joshua A.

2017-10-01

Single layers of tungsten diselenide (WSe2) can be used to construct ultra-thin, high-performance electronics. Additionally, there has been considerable progress in controlled and direct growth of single layers on various substrates. Based on these results, high-quality WSe2-based devices that approach the limit of physical thickness are now possible. Such devices could be useful for space applications, but understanding how high-energy radiation impacts the properties of WSe2 and the WSe2/substrate interface has been lacking. In this work, we compare the stability against high energy proton radiation of WSe2 and silicon carbide (SiC) heterostructures generated by mechanical exfoliation of WSe2 flakes and by direct growth of WSe2 via metal-organic chemical vapor deposition (MOCVD). These two techniques produce WSe2/SiC heterostructures with distinct differences due to interface states generated during the MOCVD growth process. This difference carries over to differences in band alignment from interface states and the ultra-thin nature of the MOCVD-grown material. Both heterostructures are not susceptible to proton-induced charging up to a dose of 1016 protons/cm2, as measured via shifts in the binding energy of core shell electrons and a decrease in the valence band offset. Furthermore, the MOCVD-grown material is less affected by the proton exposure due to its ultra-thin nature and a greater interaction with the substrate. These combined effects show that the directly grown material is suitable for multi-year use in space, provided that high quality devices can be fabricated from it.

Fabrication and characterization of copper oxide (CuO)–gold (Au)–titania (TiO{sub 2}) and copper oxide (CuO)–gold (Au)–indium tin oxide (ITO) nanowire heterostructures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chopra, Nitin, E-mail: nchopra@eng.ua.edu; Department of Biological Sciences, The University of Alabama, Tuscaloosa, AL 35487; Shi, Wenwu

2014-10-15

Nanoscale heterostructures composed of standing copper oxide nanowires decorated with Au nanoparticles and shells of titania and indium tin oxide were fabricated. The fabrication process involved surfactant-free and wet-chemical nucleation of gold nanoparticles on copper oxide nanowires followed by a line-of-sight sputtering of titania or indium tin oxide. The heterostructures were characterized using high resolution electron microscopy, diffraction, and energy dispersive spectroscopy. The interfaces, morphologies, crystallinity, phases, and chemical compositions were analyzed. The process of direct nucleation of gold nanoparticles on copper oxide nanoparticles resulted in low energy interface with aligned lattice for both the components. Coatings of polycrystalline titaniamore » or amorphous indium tin oxide were deposited on standing copper oxide nanowire–gold nanoparticle heterostructures. Self-shadowing effect due to standing nanowire heterostructures was observed for line-of-sight sputter deposition of titania or indium tin oxide coatings. Finally, the heterostructures were studied using Raman spectroscopy and ultraviolet–visible spectroscopy, including band gap energy analysis. Tailing in the band gap energy at longer wavelengths (or lower energies) was observed for the nanowire heterostructures. - Highlights: • Heterostructures comprised of CuO nanowires coated with Au nanoparticles. • Au nanoparticles exhibited nearly flat and low energy interface with nanowire. • Heterostructures were further sputter-coated with oxide shell of TiO{sub 2} or ITO. • The process resulted in coating of polycrystalline TiO{sub 2} and amorphous ITO shell.« less

Efficient room-temperature source of polarized single photons

DOEpatents

Lukishova, Svetlana G.; Boyd, Robert W.; Stroud, Carlos R.

2007-08-07

An efficient technique for producing deterministically polarized single photons uses liquid-crystal hosts of either monomeric or oligomeric/polymeric form to preferentially align the single emitters for maximum excitation efficiency. Deterministic molecular alignment also provides deterministically polarized output photons; using planar-aligned cholesteric liquid crystal hosts as 1-D photonic-band-gap microcavities tunable to the emitter fluorescence band to increase source efficiency, using liquid crystal technology to prevent emitter bleaching. Emitters comprise soluble dyes, inorganic nanocrystals or trivalent rare-earth chelates.

A short note on dynamic programming in a band.

PubMed

Gibrat, Jean-François

2018-06-15

Third generation sequencing technologies generate long reads that exhibit high error rates, in particular for insertions and deletions which are usually the most difficult errors to cope with. The only exact algorithm capable of aligning sequences with insertions and deletions is a dynamic programming algorithm. In this note, for the sake of efficiency, we consider dynamic programming in a band. We show how to choose the band width in function of the long reads' error rates, thus obtaining an [Formula: see text] algorithm in space and time. We also propose a procedure to decide whether this algorithm, when applied to semi-global alignments, provides the optimal score. We suggest that dynamic programming in a band is well suited to the problem of aligning long reads between themselves and can be used as a core component of methods for obtaining a consensus sequence from the long reads alone. The function implementing the dynamic programming algorithm in a band is available, as a standalone program, at: https://forgemia.inra.fr/jean-francois.gibrat/BAND_DYN_PROG.git.

Band Alignment and Controllable Electron Migration between Rutile and Anatase TiO2

PubMed Central

Mi, Yang; Weng, Yuxiang

2015-01-01

TiO2 is the most promising semiconductor for photocatalytic splitting of water for hydrogen and degradation of pollutants. The highly photocatalytic active form is its mixed phase of two polymorphs anatase and rutile rather than their pristine compositions. Such a synergetic effect is understood by the staggered band alignment favorable to spatial charge separation. However, electron migration in either direction between the two phases has been reported, the reason of which is still unknown. We determined the band alignment by a novel method, i.e., transient infrared absorption-excitation energy scanning spectra, showing their conduction bands being aligned, thus the electron migration direction is controlled by dynamical factors, such as varying the particle size of anatase, putting electron or hole scavengers on either the surface of anatase or rutile phases, or both. A quantitative criterion capable of predicting the migration direction under various conditions including particle size and surface chemical reactions is proposed, the predictions have been verified experimentally in several typical cases. This would give rise to a great potential in designing more effective titania photocatalysts. PMID:26169699

Controlled fabrication of photoactive copper oxide-cobalt oxide nanowire heterostructures for efficient phenol photodegradation.

PubMed

Shi, Wenwu; Chopra, Nitin

2012-10-24

Fabrication of oxide nanowire heterostructures with controlled morphology, interface, and phase purity is critical for high-efficiency and low-cost photocatalysis. Here, we have studied the formation of copper oxide-cobalt nanowire heterostructures by sputtering and subsequent air annealing to result in cobalt oxide (Co(3)O(4))-coated CuO nanowires. This approach allowed fabrication of standing nanowire heterostructures with tunable compositions and morphologies. The vertically standing CuO nanowires were synthesized in a thermal growth method. The shell growth kinetics of Co and Co(3)O(4) on CuO nanowires, morphological evolution of the shell, and nanowire self-shadowing effects were found to be strongly dependent on sputtering duration, air-annealing conditions, and alignment of CuO nanowires. Finite element method (FEM) analysis indicated that alignment and stiffness of CuO-Co nanowire heterostructures greatly influenced the nanomechanical aspects such as von Mises equivalent stress distribution and bending of nanowire heterostructures during the Co deposition process. This fundamental knowledge was critical for the morphological control of Co and Co(3)O(4) on CuO nanowires with desired interfaces and a uniform coating. Band gap energies and phenol photodegradation capability of CuO-Co(3)O(4) nanowire heterostructures were studied as a function of Co(3)O(4) morphology. Multiple absorption edges and band gap tailings were observed for these heterostructures, indicating photoactivity from visible to UV range. A polycrystalline Co(3)O(4) shell on CuO nanowires showed the best photodegradation performance (efficiency ~50-90%) in a low-powered UV or visible light illumination with a sacrificial agent (H(2)O(2)). An anomalously high efficiency (~67.5%) observed under visible light without sacrificial agent for CuO nanowires coated with thin (∼5.6 nm) Co(3)O(4) shell and nanoparticles was especially interesting. Such photoactive heterostructures demonstrate unique sacrificial agent-free, robust, and efficient photocatalysts promising for organic decontamination and environmental remediation.

Ab initio calculation of pentacene-PbSe hybrid interface for photovoltaic applications.

PubMed

Roy, P; Nguyen, Thao P

2016-07-21

We perform density functional theory (DFT) quantum chemical calculations for the pentacene-PbSe hybrid interface at both molecular and crystal levels. At the interface, the parallel orientation of pentacene on the PbSe surface is found to be the most favorable, analogous to a pentacene-gold interface. The molecule-surface distance and the value of charge transfer from one pentacene molecule to the PbSe surface are estimated at around 4.15 Å and 0.12 e(-) respectively. We found that, standard-LDA/GGA-PBE/hybrid/meta-GGA xc-functionals incorrectly determine the band gaps of both pentacene and PbSe and leads to a failed prediction of the energy alignment in this system. So, we use a relativistic G0W0 functional and accurately model the electronic properties of pentacene and PbSe in both bulk material and near the interface. An energy shift of 0.23 eV, due to the difference in work function at the interface was supplemented after a detailed analysis of the electrostatic potential. The highest occupied molecular orbital level of pentacene is 0.01 eV above PbSe while the lowest unoccupied molecular orbital of pentacene lies 1.70 eV above PbSe, allowing both electrons and holes to transfer along the donor-acceptor junction. Our results provide additional insights into the electronic structure properties of the pentacene-PbSe heterojunction and establish it as a promising and efficient candidate for photovoltaic applications.

Effect of arsenic on the optical properties of GaSb-based type II quantum wells with quaternary GaInAsSb layers

NASA Astrophysics Data System (ADS)

Janiak, F.; Motyka, M.; Sek, G.; Dyksik, M.; Ryczko, K.; Misiewicz, J.; Weih, R.; Höfling, S.; Kamp, M.; Patriarche, G.

2013-12-01

Optical properties of molecular beam epitaxially grown type II "W" shaped GaSb/AlSb/InAs/GaIn(As)Sb/InAs/AlSb/GaSb quantum wells (QWs) designed for the active region of interband cascade lasers have been investigated. Temperature dependence of Fourier-transformed photoluminescence and photoreflectance was employed to probe the effects of addition of arsenic into the original ternary valence band well of GaInSb. It is revealed that adding arsenic provides an additional degree of freedom in terms of band alignment and strain tailoring and allows enhancing the oscillator strength of the active type II transition. On the other hand, however, arsenic incorporation apparently also affects the structural and optical material quality via generating carrier trapping states at the interfaces, which can deteriorate the radiative efficiency. These have been evidenced in several spectroscopic features and are also confirmed by cross-sectional transmission electron microscopy images. While arsenic incorporation into type II QWs is a powerful heterostructure engineering tool for optoelectronic devices, a compromise has to be found between ideal band structure properties and high quality morphological properties.

Photoresponse Enhancement in Monolayer ReS2 Phototransistor Decorated with CdSe-CdS-ZnS Quantum Dots.

PubMed

Qin, Jing-Kai; Ren, Dan-Dan; Shao, Wen-Zhu; Li, Yang; Miao, Peng; Sun, Zhao-Yuan; Hu, PingAn; Zhen, Liang; Xu, Cheng-Yan

2017-11-15

ReS 2 films are considered as a promising candidate for optoelectronic applications due to their direct band gap character and optical/electrical anisotropy. However, the direct band gap in a narrow spectrum and the low absorption of atomically thin flakes weaken the prospect for light-harvesting applications. Here, we developed an efficient approach to enhance the performance of a ReS 2 -based phototransistor by coupling CdSe-CdS-ZnS core-shell quantum dots. Under 589 nm laser irradiation, the responsivity of the ReS 2 phototransistor decorated with quantum dots could be enhanced by more than 25 times (up to ∼654 A/W) and the rising and recovery time can be also reduced to 3.2 and 2.8 s, respectively. The excellent optoelectronic performance is originated from the coupling effect of quantum dots light absorber and cross-linker ligands 1,2-ethanedithiol. Photoexcited electron-hole pairs in quantum dots can separate and transfer efficiently due to the type-II band alignment and charge exchange process at the interface. Our work shows that the simple hybrid zero- and two-dimensional hybrid system can be employed for photodetection applications.

MATISSE: alignment, integration, and test phase first results

NASA Astrophysics Data System (ADS)

Allouche, F.; Robbe-Dubois, S.; Lagarde, S.; Cruzalèbes, P.; Antonelli, P.; Bresson, Y.; Fantei-Caujolle, Y.; Marcotto, A.; Morel, S.; Beckmann, U.; Bettonvil, F.; Berio, Ph.; Heininger, M.; Lehmitz, M.; Agocs, T.; Brast, R.; Elswijk, E.; Ives, D.; Meixner, K.; Laun, W.; Mellein, M.; Neumann, U.; Bailet, C.; Clausse, J.-M.; Matter, A.; Meilland, A.; Millour, F.; Petrov, R. G.; Accardo, M.; Bristow, P.; Frahm, R.; Glindemann, A.; Gonzáles Herrera, J.-C.; Lizon, J.-L.; Schöller, M.; Graser, U.; Jaffe, W.; Lopez, B.

2016-08-01

MATISSE (Multi AperTure mid-Infrared SpectroScopic Experiment) is the spectro-interferometer for the VLTI of the European Southern Observatory, operating in near and mid-infrared, and combining up to four beams from the unit or the auxiliary telescopes. MATISSE will offer new breakthroughs in the study of circumstellar environments by allowing the multispectral mapping of the material distribution, the gas and essentially the dust. The instrument consists in a warm optical system (WOP) accepting four optical beams and relaying them after a dichroic splitting (for the L and M- and N- spectral bands) to cold optical benches (COB) located in two separate cryostats. The Observatoire de la Côte d'Azur is in charge of the WOP providing the spectral band separation, optical path equalization and modulation, pupil positioning, beam anamorphosis, beam commutation, and calibration. NOVA-ASTRON is in charge of the COB providing the functions of beam selection, reduction of thermal background emission, spatial filtering, pupil transfer, photometry and interferometry splitting, additional beam anamorphosis, spectral filtering, polarization selection, image dispersion, and image combination. The Max Planck Institut für Radio Astronomie is in charge of the operation and performance validation of the two detectors, a HAWAII-2RG from Teledyne for the L- and M- bands and a Raytheon AQUARIUS for the N-band. Both detectors are provided by ESO. The Max Planck Institut für Astronomie is in charge of the electronics and the cryostats for which the requirements on space limitations and vibration stability resulted on very specific and stringent decisions on the design. The integration and test of the COB: the two cryogenic systems, including the cold benches and the detectors, have been conducted at MPIA in parallel with the integration of the WOP at OCA. At the end of 2014, the complete instrument was integrated at OCA. Following this integration, a period of interface and alignment between the COB and the WOP took place resulting in the first interference fringes in the L-band during summer 2015 and the first interference fringes in the N-ban in March 2016. After a period of optimization of both the instrument reliability and the environmental working conditions, the test plan is presently being conducted in order to evaluate the complete performance of the instrument and its compliance with the high-level requirements. The present paper gives the first results of the alignment, integration and test phase of the MATISSE instrument.

Efficient Photocatalytic Hydrogen Evolution via Band Alignment Tailoring: Controllable Transition from Type-I to Type-II.

PubMed

Cheng, Zhongzhou; Wang, Fengmei; Shifa, Tofik Ahmed; Jiang, Chao; Liu, Quanlin; He, Jun

2017-11-01

Considering the sizable band gap and wide spectrum response of tin disulfide (SnS 2 ), ultrathin SnS 2 nanosheets are utilized as solar-driven photocatalyst for water splitting. Designing a heterostructure based on SnS 2 is believed to boost their catalytic performance. Unfortunately, it has been quite challenging to explore a material with suitable band alignment using SnS 2 nanomaterials for photocatalytic hydrogen generation. Herein, a new strategy is used to systematically tailor the band alignment in SnS 2 based heterostructure to realize efficient H 2 production under sunlight. A Type-I to Type-II band alignment transition is demonstrated via introducing an interlayer of Ce 2 S 3 , a potential photocatalyst for H 2 evolution, between SnS 2 and CeO 2 . Subsequently, this heterostructure demonstrates tunability in light absorption, charge transfer kinetics, and material stability. The optimized heterostructure (SnS 2 -Ce 2 S 3 -CeO 2 ) exhibits an incredibly strong light absorption ranging from deep UV to infrared light. Significantly, it also shows superior hydrogen generation with the rate of 240 µmol g -1 h -1 under the illumination of simulated sunlight with a very good stability. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Transition-metal impurities in semiconductors and heterojunction band lineups

NASA Astrophysics Data System (ADS)

Langer, Jerzy M.; Delerue, C.; Lannoo, M.; Heinrich, Helmut

1988-10-01

The validity of a recent proposal that transition-metal impurity levels in semiconductors may serve as a reference in band alignment in semiconductor heterojunctions is positively verified by using the most recent data on band offsets in the following lattice-matched heterojunctions: Ga1-xAlxAs/GaAs, In1-xGaxAsyP1-y/InP, In1-xGaxP/GaAs, and Cd1-xHgxTe/CdTe. The alignment procedure is justified theoretically by showing that transition-metal energy levels are effectively pinned to the average dangling-bond energy level, which serves as the reference level for the heterojunction band alignment. Experimental and theoretical arguments showing that an increasingly popular notion on transition-metal energy-level pinning to the vacuum level is unjustified and must be abandoned in favor of the internal-reference rule proposed recently [J. M. Langer and H. Heinrich, Phys. Rev. Lett. 55, 1414 (1985)] are presented.

Controlling the electronic properties of van der Waals heterostructures by applying electrostatic design

NASA Astrophysics Data System (ADS)

Winkler, Christian; Harivyasi, Shashank S.; Zojer, Egbert

2018-07-01

Van der Waals heterostructures based on the heteroassembly of 2D materials represent a recently developed class of materials with promising properties especially for optoelectronic applications. The alignment of electronic energy bands between consecutive layers of these heterostructures crucially determines their functionality. In the present paper, relying on dispersion-corrected density-functional theory calculations, we present electrostatic design as a promising tool for manipulating this band alignment. The latter is achieved by inserting a layer of aligned polar molecules between consecutive transition-metal dichalcogenide (TMD) sheets. As a consequence, collective electrostatic effects induce a shift of as much as 0.3 eV in the band edges of successive TMD layers. Building on that, the proposed approach can be used to design electronically more complex systems, like quantum cascades or quantum wells, or to change the type of band lineup between type II and type I.

Ultrathin ZnO interfacial passivation layer for atomic layer deposited ZrO2 dielectric on the p-In0.2Ga0.8As substrate

NASA Astrophysics Data System (ADS)

Liu, Chen; Lü, Hongliang; Yang, Tong; Zhang, Yuming; Zhang, Yimen; Liu, Dong; Ma, Zhenqiang; Yu, Weijian; Guo, Lixin

2018-06-01

Interfacial and electrical properties were investigated on metal-oxidesemiconductor capacitors (MOSCAPs) fabricated with bilayer ZnO/ZrO2 films by atomic layer deposition (ALD) on p-In0.2Ga0.8As substrates. The ZnO passivated In0.2Ga0.8As MOSCAPs have exhibited significantly improved capacitance-voltage (C-V) characteristics with the suppressed "stretched out" effect, increased accumulation capacitance and reduced accumulation frequency dispersion as well as the lower gate leakage current. In addition, the interface trap density (Dit) estimated by the Terman method was decreased dramatically for ZnO passivated p-In0.2Ga0.8As. The inherent mechanism is attributed to the fact that an ultrathin ZnO IPL employed by ALD prior to ZrO2 dielectric deposition can effectively suppress the formation of defect-related low-k oxides and As-As dimers at the interface, thus effectively improving the interface quality by largely removing the border traps aligned near the valence band edge of the p-In0.2Ga0.8As substrate.

Orbiter CIU/IUS communications hardware evaluation

NASA Technical Reports Server (NTRS)

Huth, G. K.

1979-01-01

The DOD and NASA inertial upper stage communication system design, hardware specifications and interfaces were analyzed to determine their compatibility with the Orbiter payload communications equipment (Payload Interrogator, Payload Signal Processors, Communications Interface Unit, and the Orbiter operational communications equipment (the S-Band and Ku-band systems). Topics covered include (1) IUS/shuttle Orbiter communications interface definition; (2) Orbiter avionics equipment serving the IUS; (3) IUS communication equipment; (4) IUS/shuttle Orbiter RF links; (5) STDN/TDRS S-band related activities; and (6) communication interface unit/Orbiter interface issues. A test requirement plan overview is included.

Quasiparticle Level Alignment for Photocatalytic Interfaces.

PubMed

Migani, Annapaoala; Mowbray, Duncan J; Zhao, Jin; Petek, Hrvoje; Rubio, Angel

2014-05-13

Electronic level alignment at the interface between an adsorbed molecular layer and a semiconducting substrate determines the activity and efficiency of many photocatalytic materials. Standard density functional theory (DFT)-based methods have proven unable to provide a quantitative description of this level alignment. This requires a proper treatment of the anisotropic screening, necessitating the use of quasiparticle (QP) techniques. However, the computational complexity of QP algorithms has meant a quantitative description of interfacial levels has remained elusive. We provide a systematic study of a prototypical interface, bare and methanol-covered rutile TiO2(110) surfaces, to determine the type of many-body theory required to obtain an accurate description of the level alignment. This is accomplished via a direct comparison with metastable impact electron spectroscopy (MIES), ultraviolet photoelectron spectroscopy (UPS), and two-photon photoemission (2PP) spectroscopy. We consider GGA DFT, hybrid DFT, and G0W0, scQPGW1, scQPGW0, and scQPGW QP calculations. Our results demonstrate that G0W0, or our recently introduced scQPGW1 approach, are required to obtain the correct alignment of both the highest occupied and lowest unoccupied interfacial molecular levels (HOMO/LUMO). These calculations set a new standard in the interpretation of electronic structure probe experiments of complex organic molecule/semiconductor interfaces.

MICA: Multiple interval-based curve alignment

NASA Astrophysics Data System (ADS)

Mann, Martin; Kahle, Hans-Peter; Beck, Matthias; Bender, Bela Johannes; Spiecker, Heinrich; Backofen, Rolf

2018-01-01

MICA enables the automatic synchronization of discrete data curves. To this end, characteristic points of the curves' shapes are identified. These landmarks are used within a heuristic curve registration approach to align profile pairs by mapping similar characteristics onto each other. In combination with a progressive alignment scheme, this enables the computation of multiple curve alignments. Multiple curve alignments are needed to derive meaningful representative consensus data of measured time or data series. MICA was already successfully applied to generate representative profiles of tree growth data based on intra-annual wood density profiles or cell formation data. The MICA package provides a command-line and graphical user interface. The R interface enables the direct embedding of multiple curve alignment computation into larger analyses pipelines. Source code, binaries and documentation are freely available at https://github.com/BackofenLab/MICA

Energy level alignment at hybridized organic-metal interfaces from a GW projection approach

NASA Astrophysics Data System (ADS)

Chen, Yifeng; Tamblyn, Isaac; Quek, Su Ying

Energy level alignments at organic-metal interfaces are of profound importance in numerous (opto)electronic applications. Standard density functional theory (DFT) calculations generally give incorrect energy level alignments and missing long-range polarization effects. Previous efforts to address this problem using the many-electron GW method have focused on physisorbed systems where hybridization effects are insignificant. Here, we use state-of-the-art GW methods to predict the level alignment at the amine-Au interface, where molecular levels do hybridize with metallic states. This non-trivial hybridization implies that DFT result is a poor approximation to the quasiparticle states. However, we find that the self-energy operator is approximately diagonal in the molecular basis, allowing us to use a projection approach to predict the level alignments. Our results indicate that the metallic substrate reduces the HOMO-LUMO gap by 3.5 4.0 eV, depending on the molecular coverage/presence of Au adatoms. Our GW results are further compared with those of a simple image charge model that describes the level alignment in physisorbed systems. Syq and YC acknowledge Grant NRF-NRFF2013-07 and the medium-sized centre program from the National Research Foundation, Singapore.

Temperature- and Intensity-Dependent Photovoltaic Measurements to Identify Dominant Recombination Pathways

DOE Office of Scientific and Technical Information (OSTI.GOV)

Brandt, Riley E.; Mangan, Niall M.; Li, Jian V.

2016-11-21

In novel photovoltaic absorbers, it is often difficult to assess the root causes of low open-circuit voltages, which may be due to bulk recombination or sub-optimal contacts. In the present work, we discuss the role of temperature- and illumination-dependent device electrical measurements in quantifying and distinguishing these performance losses - in particular, for determining bounds on interface recombination velocities, band alignment, and minority carrier lifetime. We assess the accuracy of this approach by direct comparison to photoelectron spectroscopy. Then, we demonstrate how more computationally intensive model parameter fitting approaches can draw more insights from this broad measurement space. We applymore » this measurement and modeling approach to high-performance III-V and thin-film chalcogenide devices.« less

Effect of ZnO seed layer on the morphology and optical properties of ZnO nanorods grown on GaN buffer layers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nandi, R., E-mail: rajunandi@iitb.ac.in; Mohan, S., E-mail: rajunandi@iitb.ac.in; Major, S. S.

2014-04-24

ZnO nanorods were grown by chemical bath deposition on sputtered, polycrystalline GaN buffer layers with and without ZnO seed layer. Scanning electron microscopy and X-ray diffraction show that the ZnO nanorods on GaN buffer layers are not vertically well aligned. Photoluminescence spectrum of ZnO nanorods grown on GaN buffer layer, however exhibits a much stronger near-band-edge emission and negligible defect emission, compared to the nanorods grown on ZnO buffer layer. These features are attributed to gallium incorporation at the ZnO-GaN interface. The introduction of a thin (25 nm) ZnO seed layer on GaN buffer layer significantly improves the morphology andmore » vertical alignment of ZnO-NRs without sacrificing the high optical quality of ZnO nanorods on GaN buffer layer. The presence of a thick (200 nm) ZnO seed layer completely masks the effect of the underlying GaN buffer layer on the morphology and optical properties of nanorods.« less

Composite Nature of Layered Hybrid Perovskites: Assessment on Quantum and Dielectric Confinements and Band Alignment.

PubMed

Traore, Boubacar; Pedesseau, Laurent; Assam, Linda; Che, Xiaoyang; Blancon, Jean-Christophe; Tsai, Hsinhan; Nie, Wanyi; Stoumpos, Constantinos C; Kanatzidis, Mercouri G; Tretiak, Sergei; Mohite, Aditya D; Even, Jacky; Kepenekian, Mikaël; Katan, Claudine

2018-04-24

Layered hybrid organic-inorganic perovskites (HOPs) have re-emerged as potential technological solutions for next-generation photovoltaic and optoelectronic applications. Their two-dimensional (2D) nature confers them a significant flexibility and results in the appearance of quantum and dielectric confinements. Such confinements are at the origin of their fascinating properties, and understanding them from a fundamental level is of paramount importance for optimization. Here, we provide an in-depth investigation of band alignments of 2D HOP allowing access to carriers' confinement potentials. 2D HOPs are conceptualized as composite materials in which pseudoinorganic and -organic components are defined. In this way, computational modeling of band alignments becomes affordable using first-principles methods. First, we show that the composite approach is suitable to study the position-dependent dielectric profiles and enables clear differentiation of the respective contributions of inorganic and organic components. Then we apply the composite approach to a variety of 2D HOPs, assessing the impact on the confinement potentials of well and barrier thickness, of the nature of the inorganic well, and of structural transitions. Using the deduced potentials, we further discuss the limitations of the effective mass approximation, scrutinizing the electronic properties of this family of composite materials. Our simulations demonstrate type-I dominant band alignment in 2D HOPs. Finally, we outline design principles on band alignment toward achieving specific optoelectronic properties. Thus, we present alternative theoretical methods to inspect the properties of 2D hybrid perovskites and expect that the composite approach will be applicable to other classes of layered materials.

Dipole Alignment at the Carbon Nanotube and Methyl Ammonium Lead Trihalide Perovskite Interface - Oral Presentation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Przepioski, Joshua

2015-08-25

This work correlates resonant peaks from first principles calculation on ammonia (NH 3) Nitrogen 1s x-ray absorption spectroscopy (XAS) within the methyl ammonium lead iodide perovskite (CH 3NH 3PbI 3), and proposes a curve to determine the alignment of the methyl ammonium dipole if there exists angular dependence. The Nitrogen 1s XAS was performed at varying incident angles on the perovskite with and without a carbon nanotube (CNT) interface produced from an ultrasonic spray deposition. We investigated the peak contribution from PbI2 and the poly(9,9-dioctylfluorene-2,7-diyl) with bipyridine (PFO-BPy) wrapped around the CNT, and used normalization techniques to better identify themore » dipole alignment. There was angular dependence on samples containing the CNT interface suggesting an existing dipole alignment, but there was no angular dependence on the perovskite samples alone; however, more normalization techniques and experimental work must be performed in order to ensure its validity and to better describe its alignment, and possible controlling factors.« less

Dipole Alignment at the Carbon Nanotube and Methyl Ammonium Lead Iodide Perovskite Interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Przepioski, Joshua

2015-08-28

This work correlates resonant peaks from first principles calculation on ammonia (NH 3) Nitrogen 1s x-ray absorption spectroscopy (XAS) within the methyl ammonium lead iodide perovskite (CH 3NH 3PbI 3), and proposes a curve to determine the alignment of the methyl ammonium dipole if there exists angular dependence. The Nitrogen 1s XAS was performed at varying incident angles on the perovskite with and without a carbon nanotube (CNT) interface produced from an ultrasonic spray deposition. We investigated the peak contribution from PbI 2 and the poly(9,9-dioctylfluorene- 2,7-diyl) with bipyridine (PFO-BPy) wrapped around the CNT, and used normalization techniques to bettermore » identify the dipole alignment. There was angular dependence on samples containing the CNT interface suggesting an existing dipole alignment, but there was no angular dependence on the perovskite samples alone; however, more normalization techniques and experimental work must be performed in order to ensure its validity and to better describe its alignment, and possible controlling factors.« less

Transport gap of organic semiconductors in organic modified Schottky contacts

NASA Astrophysics Data System (ADS)

Zahn, Dietrich R. T.; Kampen, Thorsten U.; Méndez, Henry

2003-05-01

Two different organic molecules with similar structure, 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) and N, N'-dimethyl-3,4,9,10-perylenetetracarboxylic diimide (DiMe-PTCDI), were used for the modification of Ag Schottky contacts on sulphur passivated GaAs(1 0 0) (S-GaAs). Such diodes were investigated recording in situ current-voltage ( I- V) characteristics. As a function of the PTCDA thickness the effective barrier height of Ag/PTCDA/S-GaAs contacts initially increases from 0.59±0.01 to 0.72±0.01 eV, and then decreases to 0.54±0.01 eV, while only a decrease in barrier height from 0.54±0.01 to 0.45±0.01 eV is observed for DiMe-PTCDI interlayers. The initial increase and decrease in effective barrier height for PTCDA and DiMe-PTCDI respectively, is correlated with the energy level alignment of the lowest unoccupied molecular orbital (LUMO) with respect to the conduction band minimum (CBM) of S-GaAs at the organic/inorganic semiconductor interface. Whilst there is an additional barrier for electrons at the PTCDA/S-GaAs interface of about 150 meV, i.e. the LUMO lies above CBM, the LUMO is aligned or below CBM in the DiMe-PTCDI case. The results also shine light on the important issue of the transport gap in organic semiconductors for which an estimation can be obtained.

Evaluation of band alignment of α-Ga2O3/α-(Al x Ga1‑ x )2O3 heterostructures by X-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Uchida, Takayuki; Jinno, Riena; Takemoto, Shu; Kaneko, Kentaro; Fujita, Shizuo

2018-04-01

The band alignment at an α-Ga2O3/α-(Al x Ga1‑ x )2O3 heterointerface, with different Al compositions (x), grown on a c-plane sapphire substrate was evaluated by X-ray photoelectron spectroscopy. The experimental results show that the heterointerface has the type-I band discontinuity with the valence band offsets of 0.090, 0.12, and 0.14 eV, and the conduction band offsets of 0.34, 0.79, and 1.87 eV, for x values of 0.1, 0.4, and 0.8, respectively. The small band offset for the valence band is attributed to the fact that the valence band of oxides is constituted by the localized O 2p level, which is dominated by the nature of oxygen atoms. The type-I band discontinuity is desirable for a variety of heterostructure devices.

Back surface studies of Cu(In,Ga)Se2 thin film solar cells

NASA Astrophysics Data System (ADS)

Simchi, Hamed

Cu(In,Ga)Se2 thin film solar cells have attracted a lot of interest because they have shown the highest achieved efficiency (21%) among thin film photovoltaic materials, long-term stability, and straightforward optical bandgap engineering by changing relative amounts of present elements in the alloy. Still, there are several opportunities to further improve the performance of the Cu(In,Ga)Se2 devices. The interfaces between layers significantly affect the device performance, and knowledge of their chemical and electronic structures is essential in identifying performance limiting factors. The main goal of this research is to understand the characteristics of the Cu(In,Ga)Se2-back contact interface in order to design ohmic back contacts for Cu(In,Ga)Se2-based solar cells with a range of band gaps and device configurations. The focus is on developing either an opaque or transparent ohmic back contact via surface modification or introduction of buffer layers in the back surface. In this project, candidate back contact materials have been identified based on modeling of band alignments and surface chemical properties of the absorber layer and back contact. For the first time, MoO3 and WO 3 transparent back contacts were successfully developed for Cu(In,Ga)Se 2 solar cells. The structural, optical, and surface properties of MoO 3 and WO3 were optimized by controlling the oxygen partial pressure during reactive sputtering and post-deposition annealing. Valence band edge energies were also obtained by analysis of the XPS spectra and used to characterize the interface band offsets. As a result, it became possible to illuminate of the device from the back, resulting in a recently developed "backwall superstrate" device structure that outperforms conventional substrate Cu(In,Ga)Se2 devices in the absorber thickness range 0.1-0.5 microm. Further enhancements were achieved by introducing moderate amounts of Ag into the Cu(In,Ga)Se2 lattice during the co-evaporation method resulting in a 9.7% cell (with 0.3 microm thickness) which has the highest efficiency reported for ultrathin CIGS solar cells to date. In addition, sulfized back contacts including ITO-S and MoS 2 are compared. Interface properties of different contact layers with (Ag,Cu)(In,Ga)Se2 absorber layers with various Ga/(Ga+In) and Ag/(Ag+Cu) ratios are discussed based on the XPS analysis and thermodynamics of reactions.

Atomic-Resolution Spectrum Imaging of Semiconductor Nanowires.

PubMed

Zamani, Reza R; Hage, Fredrik S; Lehmann, Sebastian; Ramasse, Quentin M; Dick, Kimberly A

2018-03-14

Over the past decade, III-V heterostructure nanowires have attracted a surge of attention for their application in novel semiconductor devices such as tunneling field-effect transistors (TFETs). The functionality of such devices critically depends on the specific atomic arrangement at the semiconductor heterointerfaces. However, most of the currently available characterization techniques lack sufficient spatial resolution to provide local information on the atomic structure and composition of these interfaces. Atomic-resolution spectrum imaging by means of electron energy-loss spectroscopy (EELS) in the scanning transmission electron microscope (STEM) is a powerful technique with the potential to resolve structure and chemical composition with sub-angstrom spatial resolution and to provide localized information about the physical properties of the material at the atomic scale. Here, we demonstrate the use of atomic-resolution EELS to understand the interface atomic arrangement in three-dimensional heterostructures in semiconductor nanowires. We observed that the radial interfaces of GaSb-InAs heterostructure nanowires are atomically abrupt, while the axial interface in contrast consists of an interfacial region where intermixing of the two compounds occurs over an extended spatial region. The local atomic configuration affects the band alignment at the interface and, hence, the charge transport properties of devices such as GaSb-InAs nanowire TFETs. STEM-EELS thus represents a very promising technique for understanding nanowire physical properties, such as differing electrical behavior across the radial and axial heterointerfaces of GaSb-InAs nanowires for TFET applications.

Graphene-insulator-semiconductor capacitors as superior test structures for photoelectric determination of semiconductor devices band diagrams

NASA Astrophysics Data System (ADS)

Piskorski, K.; Passi, V.; Ruhkopf, J.; Lemme, M. C.; Przewlocki, H. M.

2018-05-01

We report on the advantages of using Graphene-Insulator-Semiconductor (GIS) instead of Metal-Insulator-Semiconductor (MIS) structures in reliable and precise photoelectric determination of the band alignment at the semiconductor-insulator interface and of the insulator band gap determination. Due to the high transparency to light of the graphene gate in GIS structures large photocurrents due to emission of both electrons and holes from the substrate and negligible photocurrents due to emission of carriers from the gate can be obtained, which allows reliable determination of barrier heights for both electrons, Ee and holes, Eh from the semiconductor substrate. Knowing the values of both Ee and Eh allows direct determination of the insulator band gap EG(I). Photoelectric measurements were made of a series of Graphene-SiO2-Si structures and an example is shown of the results obtained in sequential measurements of the same structure giving the following barrier height values: Ee = 4.34 ± 0.01 eV and Eh = 4.70 ± 0.03 eV. Based on this result and results obtained for other structures in the series we conservatively estimate the maximum uncertainty of both barrier heights estimations at ± 0.05 eV. This sets the SiO2 band gap estimation at EG(I) = 7.92 ± 0.1 eV. It is shown that widely different SiO2 band gap values were found by research groups using various determination methods. We hypothesize that these differences are due to different sensitivities of measurement methods used to the existence of the SiO2 valence band tail.

Charge separation at nanoscale interfaces: energy-level alignment including two-quasiparticle interactions.

PubMed

Li, Huashan; Lin, Zhibin; Lusk, Mark T; Wu, Zhigang

2014-10-21

The universal and fundamental criteria for charge separation at interfaces involving nanoscale materials are investigated. In addition to the single-quasiparticle excitation, all the two-quasiparticle effects including exciton binding, Coulomb stabilization, and exciton transfer are considered, which play critical roles on nanoscale interfaces for optoelectronic applications. We propose a scheme allowing adding these two-quasiparticle interactions on top of the single-quasiparticle energy level alignment for determining and illuminating charge separation at nanoscale interfaces. Employing the many-body perturbation theory based on Green's functions, we quantitatively demonstrate that neglecting or simplifying these crucial two-quasiparticle interactions using less accurate methods is likely to predict qualitatively incorrect charge separation behaviors at nanoscale interfaces where quantum confinement dominates.

What band rocks the MTB? (Invited)

NASA Astrophysics Data System (ADS)

Kind, J.; García-Rubio, I.; Gehring, A. U.

2013-12-01

Magnetotactic bacteria (MTB) are a polyphyletic group of bacteria that have been found in marine and lacustrine environments and soils [e.g. 1]. The hallmark of MTB is their intracellular formation of magnetosomes, single-domain ferrimagnetic particles that are aligned in chains. The chain configuration generates a strong magnetic dipole, which is used as magnetic compass to move the MTB into their favorable habit. The term band corresponds to a frequency window of microwaves in the gigahertz (GHz) range. Ferromagnetic resonance (FMR) spectroscopy uses the microwave absorption in a magnetic field to analyze the anisotropy properties and the domain state of magnetic materials. Specific microwave frequency causes absorption in a characteristic magnetic field range. For the investigation of MTB we use S-band (4.02 GHz), X-band (9.47 GHz), and Q-band (34.16 GHz). Experiments on cultured MTB and on sediment samples of Holocene age showed that absorption in X- and Q-band occurs when the sample is in a saturated or nearly saturated state [2, 3]. By contrast, absorption in the S-band appears in lower magnetic fields, where the sample is far from saturation. All FMR spectra show two distinct low-field features that can be assigned to magnetite particles in chains, aligned parallel and perpendicular to the external magnetic field. The detailed separation of the parallel and perpendicular components in the bulk samples is hampered, because of the random orientation of the chains in the sample. The comparison of S-, X-, and Q-band shows that the lower the frequency the better the separation of the components. In the S-band FMR spectroscopy, the separation of chains parallel to the external magnetic field is supported by the internal field of the sample. This field is caused by the remanence that contributes to the external magnetic field to fulfill the resonance condition [3,4]. Considering the different FMR responses, it can be postulated that a lower microwave frequency generally leads to a better resolution of the chain configuration. Finally, for the investigation of geological samples, the application of S-band can be a powerful tool to complement the commonly used X-band FMR spectroscopy, i.e. multiple band rock the MTB. [1] Blakemore R.P., 1975, Magnetotactic bacteria, Science, 190, 377-379 [2] Mastogiacomo G., Fischer H., Garcia-Rubio I., and Gehring A. U., 2010, Ferromagnetic resonance spectroscopic response of magnetic chains in a biological matrix, J. Magn. Magn. Matter, 322, 661-663, doi: 10.1016/j.jmmm.2009.10.035 [3] Gehring A. U., Kind. J., Charilaou M., Garcia-Rubio I., 2011, S-band ferromagnetic resonance spectroscopy and the detection of magnetofossils, J. R. Soc. Interface, 10(80), doi: 10.1098/rsif.2012.0790 [4] Kind J., van Raden U., Garcia-Rubio I., and Gehring A. U., 2012, Rock magnetic techniques complemented by ferromagnetic resonance spectroscopy to analyse a sediment record, Geophys. J. Int., 191, 51-61, doi: 10.1111/j.1365-246X.2012.05620.x

Photoinduced electron transfer at the tetrapyrrole-TiO2 interface: Effect of the energy alignment

NASA Astrophysics Data System (ADS)

Nieto-Pescador, Jesus S.

Photoinduced electron transfer is a ubiquitous process behind several physical, chemical, and biological processes. Its potential applications, ranging from solar cell technologies to photodynamic cancer therapy, require a thorough understanding of the basics of the reaction. This dissertation addresses open questions for a particular case of electron transfer processes: Heterogeneous Electron Transfer (HET). In this process, an electron is transferred between a localized donor and a multitude of delocalized acceptor states. HET between photoexcited tetrapyrroles and colloidal TiO2 has been investigated using femtosecond transient absorption spectroscopy. Specifically, this work explores the not well-understood influence of the availability of states on the HET reaction. This problem is addressed by measuring electron injection times as a function of the energy difference between the LUMO and the conduction band of TiO2. The change in the energy alignment was done using two experimental strategies. The first one employs a recently synthesized phlorin with two different excited states above the conduction band of TiO2. This molecule allows comparing HET rates from two different excited states. The second strategy measures the electron injection rates after exciting the same electronic state of a set of specially designed porphyrins. The novelty of the approach is that the difference in energy alignment is attained by the introduction of dipole groups within the bridge group of the molecule. This strategy generates a difference in energy alignment of up to 200 meV. The reported measurements were carried in a high vacuum environment with an apparatus capable of resolving sub 30 fs processes. Disentanglement of the electron transfer processes was done, after careful study of the relaxation dynamics of the molecules in solution, by monitoring the decay of the excited state absorption and the rise of the cation spectral signatures. Within our time resolution, our results show that the increase in the availability of acceptor states does not influence the electron injection dynamics. The results suggest that the injection process takes place into a spectrum of states different from those obtained by steady state calculations.

A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides.

PubMed

Linderälv, Christopher; Lindman, Anders; Erhart, Paul

2018-01-04

Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related to defects, with the most important defect being the oxygen vacancy. Here, using electronic structure calculations, we show that the charge transition level (CTL) and eigenstates associated with oxygen vacancies, which to a large extent determine their electronic properties, are confined to a rather narrow energy range, even while band gap and the electronic structure of the conduction band vary substantially. Vacancies are classified according to their character (deep versus shallow), which shows that the alignment of electronic eigenenergies and CTL can be understood in terms of the transition between cavity-like localized levels in the large band gap limit and strong coupling between conduction band and vacancy states for small to medium band gaps. We consider both conventional and hybrid functionals and demonstrate that the former yields results in very good agreement with the latter provided that band edge alignment is taken into account.

Understanding the Interface Dipole of Copper Phthalocyanine (CuPc)/C60: Theory and Experiment.

PubMed

Sai, Na; Gearba, Raluca; Dolocan, Andrei; Tritsch, John R; Chan, Wai-Lun; Chelikowsky, James R; Leung, Kevin; Zhu, Xiaoyang

2012-08-16

Interface dipole determines the electronic energy alignment in donor/acceptor interfaces and plays an important role in organic photovoltaics. Here we present a study combining first principles density functional theory (DFT) with ultraviolet photoemission spectroscopy (UPS) and time-of-flight secondary ion mass spectrometry (TOF-SIMS) to investigate the interface dipole, energy level alignment, and structural properties at the interface between CuPc and C60. DFT finds a sizable interface dipole for the face-on orientation, in quantitative agreement with the UPS measurement, and rules out charge transfer as the origin of the interface dipole. Using TOF-SIMS, we show that the interfacial morphology for the bilayer CuPc/C60 film is characterized by molecular intermixing, containing both the face-on and the edge-on orientation. The complementary experimental and theoretical results provide both insight into the origin of the interface dipole and direct evidence for the effect of interfacial morphology on the interface dipole.

Magnetospheric discontinuities and interfaces as roots of discrete auroral arcs: modeling and comparison with in-situ data

NASA Astrophysics Data System (ADS)

Echim, M.; Maggiolo, R.; de Keyser, J. M.; Roth, M. A.

2009-12-01

We discuss the quasi-stationary coupling between magnetospheric sharp plasma interfaces and discrete auroral arcs. The magnetospheric generator is described by a Vlasov equilibrium similar to the kinetic models of tangential discontinuities. It provides the self-consistent profile of the magnetospheric convergent electric field, Φm. A kinetic current-voltage relationship gives the field-aligned current density flowing into and out of the ionosphere as a function of the potential difference between the magnetospheric generator and the ionospheric load. The electric potential in the ionosphere, Φi, is computed from the current continuity equation taking into account the variation of the Pedersen conductance, ΣP, with the energy flux of the precipitating magnetospheric electrons (ɛem). We discuss results obtained for the interface between the Plasma Sheet Boundary Layer (PSBL) and the lobes and respectively for the inner edge of the Low Latitude Boundary Layer (LLBL). This type of interfaces provides a field-aligned potential drop, ΔΦ=Φi-Φm, of the order of several kilovolts and field-aligned current densities, j||, of the order of tens of μA/m2 . The precipitating particles are confined in thin regions whose thickness is of the order of several kilometers at 200 km altitude. We show that visible auroral arcs form when the velocity shear across the generator magnetospheric plasma interface is above a threshold depending also on the kinetic properties of the generator. Brighter arcs forms for larger velocity shear in the magnetospheric generator. The field-aligned potential drop tends to decrease when the density gradient across the interface increases. Conjugated observations on April 28, 2001 by Cluster and DMSP-F14 give us the opportunity to validate the model with data gathered simultaneously below and above the acceleration region. The magnetospheric module of the coupling model provides a good estimation of the plasma parameters measured by Cluster across the magnetospheric interface: the electric potential, the plasma density and the parallel flux of downgoing electrons and upgoing Oxygen ions. The results of the ionospheric module of the model are in good agreement with the DMSP-F14 measurements of the field-aligned current density, the flux of precipitating energy and the accelerating field-aligned potential drop. A synthetic electron energy spectrum derived from the computed field-aligned potential drop retrieves the spatial scale and spectral width of the inverted-V event observed by DMSP-F14.

Band alignment and optical response of facile grown NiO/ZnO nano-heterojunctions

NASA Astrophysics Data System (ADS)

Sultan, Muhammad; Mumtaz, Sundas; Ali, Asad; Khan, Muhammad Yaqoob; Iqbal, Tahir

2017-12-01

ZnO nanorods decorated by NiO nanostructures were fabricated using facile chemical route. The nanorods of ZnO were prepared by using chemical bath deposition technique and subsequently decorated by NiO using sol-gel spin coating. The density and orientation of the ZnO nanorods was controlled through the seed layer with preferential growth along c-axis and hexagonal face. X-Ray Photoelectron Spectroscopy (XPS) analysis was used to confirm stoichiometry of the materials and band alignment study of the heterostructures. Type-II band alignment was observed from the experimental results. The IV characteristics of the device depicting rectifying behavior at different temperatures were observed with photocurrent generation in response to light excitation. The electrical properties reported in this study are in line with earlier work where heterojunctions were fabricated by physical deposition techniques.

Band alignment and p -type doping of ZnSnN2

NASA Astrophysics Data System (ADS)

Wang, Tianshi; Ni, Chaoying; Janotti, Anderson

2017-05-01

Composed of earth-abundant elements, ZnSnN2 is a promising semiconductor for photovoltaic and photoelectrochemical applications. However, basic properties such as the precise value of the band gap and the band alignment to other semiconductors are still unresolved. For instance, reported values for the band gap vary from 1.4 to 2.0 eV. In addition, doping in ZnSnN2 remains largely unexplored. Using density functional theory with the Heyd-Scuseria-Ernzerhof hybrid functional, we investigate the electronic structure of ZnSnN2, its band alignment to GaN and ZnO, and the possibility of p -type doping. We find that the position of the valence-band maximum of ZnSnN2 is 0.39 eV higher than that in GaN, yet the conduction-band minimum is close to that in ZnO, which suggests that achieving p -type conductivity is likely as in GaN, yet it may be difficult to control unintentional n -type conductivity as in ZnO. Among possible p -type dopants, we explore Li, Na, and K substituting on the Zn site. We show that while LiZn is a shallow acceptor, NaZn and KZn are deep acceptors, which we trace back to large local relaxations around the Na and K impurities due to the atomic size mismatches.

Superior Thermal Interface via Vertically Aligned Carbon Nanotubes Grown on Graphite Foils

DTIC Science & Technology

2012-01-01

accepted 12 November 2012) In an attempt to study the thermal transport at the interface between nanotubes and graphene, vertically aligned multiwalled...tually increases the thermal barrier in a significant manner. On the other hand, thermal transport properties of thermal tapes and thermally conductive...aforementioned study achieved superior thermal transport properties, the processing and scale-up of the developed process would be prohibitively

Type I band alignment in GaAs{sub 81}Sb{sub 19}/GaAs core-shell nanowires

DOE Office of Scientific and Technical Information (OSTI.GOV)

Xu, T.; Key Laboratory of Advanced Display and System Application, Shanghai University, 149 Yanchang Road, Shanghai 200072; Wei, M. J.

2015-09-14

The composition and band gap of the shell that formed during the growth of axial GaAs/GaAs{sub 81}Sb{sub 19}/ GaAs heterostructure nanowires have been investigated by transmission electron microscopy combined with energy dispersion spectroscopy, scanning tunneling spectroscopy, and density functional theory calculations. On the GaAs{sub 81}Sb{sub 19} intermediate segment, the shell is found to be free of Sb (pure GaAs shell) and transparent to the tunneling electrons, despite the (110) biaxial strain that affects its band gap. As a result, a direct measurement of the core band gap allows the quantitative determination of the band offset between the GaAs{sub 81}Sb{sub 19}more » core and the GaAs shell and identifies it as a type I band alignment.« less

Monolithically Integrated Dual-Wavelength Self-Sustained Pulsating Laser Diodes with Real Refractive Index Guided Self-Aligned Structure

NASA Astrophysics Data System (ADS)

Onishi, Toshikazu; Imafuji, Osamu; Fukuhisa, Toshiya; Mochida, Atsunori; Kobayashi, Yasuhiro; Yuri, Masaaki; Itoh, Kunio; Shimizu, Hirokazu

2001-11-01

Monolithically integrated 780-nm-band and 650-nm-band self-sustained pulsating (SSP) lasers, which are desirable for simplified optical pickups in digital versatile disk (DVD) systems, have been developed for the first time. The real refractive index guided self-aligned (RISA) waveguide structure is adapted to reduce absorption loss in the current blocking layers. In order to obtain stable SSP, a saturable absorber formed in the active layer outside the current stripe, and a saturable absorbing layer above the active layer are utilized for the 780-nm-band and 650-nm-band laser diodes (LDs), respectively. Relative intensity noise less than -130 dB/Hz is maintained at temperatures of up to 80°C at an output power of 7 mW for the 650 nm band and 10 mW for the 780 nm band, which suggests that stable SSP operations have been realized.

Characterization of a n+3C/n−4H SiC heterojunction diode

DOE Office of Scientific and Technical Information (OSTI.GOV)

Minamisawa, R. A.; Mihaila, A.; Farkas, I.

We report on the fabrication of n + 3C/n-4H SiC heterojunction diodes (HJDs) potentially promising the ultimate thermal stability of the junction. The diodes were systematically analyzed by TEM, X-ray diffraction, AFM, and secondary ion mass spectroscopy, indicating the formation of epitaxial 3C-SiC crystal on top of 4H-SiC substrate with continuous interface, low surface roughness, and up to ∼7 × 10{sup 17 }cm{sup −3} dopant impurity concentration. The conduction band off-set is about 1 V as extracted from CV measurements, while the valence bands of both SiC polytypes are aligned. The HJDs feature opening voltage of 1.65 V, consistent with the barrier height of about 1.5 eV extractedmore » from CV measurement. We finally compare the electrical results of the n + 3C/n-4H SiC heterojunction diodes with those featuring Si and Ge doped anodes in order to evaluate current challenges involved in the fabrication of such devices.« less

High-performance field emission device utilizing vertically aligned carbon nanotubes-based pillar architectures

NASA Astrophysics Data System (ADS)

Gupta, Bipin Kumar; Kedawat, Garima; Gangwar, Amit Kumar; Nagpal, Kanika; Kashyap, Pradeep Kumar; Srivastava, Shubhda; Singh, Satbir; Kumar, Pawan; Suryawanshi, Sachin R.; Seo, Deok Min; Tripathi, Prashant; More, Mahendra A.; Srivastava, O. N.; Hahm, Myung Gwan; Late, Dattatray J.

2018-01-01

The vertical aligned carbon nanotubes (CNTs)-based pillar architectures were created on laminated silicon oxide/silicon (SiO2/Si) wafer substrate at 775 °C by using water-assisted chemical vapor deposition under low pressure process condition. The lamination was carried out by aluminum (Al, 10.0 nm thickness) as a barrier layer and iron (Fe, 1.5 nm thickness) as a catalyst precursor layer sequentially on a silicon wafer substrate. Scanning electron microscope (SEM) images show that synthesized CNTs are vertically aligned and uniformly distributed with a high density. The CNTs have approximately 2-30 walls with an inner diameter of 3-8 nm. Raman spectrum analysis shows G-band at 1580 cm-1 and D-band at 1340 cm-1. The G-band is higher than D-band, which indicates that CNTs are highly graphitized. The field emission analysis of the CNTs revealed high field emission current density (4mA/cm2 at 1.2V/μm), low turn-on field (0.6 V/μm) and field enhancement factor (6917) with better stability and longer lifetime. Emitter morphology resulting in improved promising field emission performances, which is a crucial factor for the fabrication of pillared shaped vertical aligned CNTs bundles as practical electron sources.

Effective theory of exotic superconductivity in LaAlO3/SrTiO3 interfaces

NASA Astrophysics Data System (ADS)

Esmailzadeh, Haniyeh; Moghaddam, Ali G.

2018-05-01

Motivated by experimental and theoretical works about superconductivity at the oxide interfaces, we provide a simple model for possible unconventional pairings inside the exotic two-dimensional electron gas formed in heterostructures of SrTiO3 and LaAlO3. At the low energy limit, the electron gas at the interfaces is usually modeled with an effective three band model considering of 3d t2g orbitals which are slightly coupled by atomic spin-orbit couplings (SOC). Considering direct superconducting pairing in two higher delocalized bands and by exploiting a perturbative scheme based on canonical transformation, we derive the effective pairing amplitudes with possibly exotic nature inside the localized dxy band as well as various inter-band pairing components. In particular we show that equal-spin triplet pairings are possible between the band dxy and any of other dxz and dyz bands. In addition weaker effective pairings take place inside the localized band itself and between delocalized dxz and dyz bands with singlet and opposite-spin triplet characters. These unconventional effective pairings are indeed mediated by SOC-induced higher order virtual transitions between the bands and particularly into the localized band. Our model suggest that unconventional effective superconductivity is possible at oxide interfaces, simply, due to the special band structure and important role of atomic SOC and perhaps other magnetic effects present at these heterostructures.

Electric polarization control of magnetoresistance in complex oxide heterojunctions

NASA Astrophysics Data System (ADS)

Swartz, Adrian G.; Inoue, Hisashi; Hwang, Harold Y.

2016-10-01

Lorentzian magnetoresistance (L-MR) has been widely observed in three-terminal ferromagnet-nonmagnet (FM-NM) tunnel junctions. One possible explanation for this behavior is ensemble dephasing (Hanle effect) of a spin accumulation, potentially offering a powerful approach for characterizing the spin lifetime of emerging spintronics materials. However, discrepancies between the extracted spin parameters with known materials properties has cast doubt on this interpretation for most implementations. Here, we have developed a method to control band alignments in perovskite oxide heterostructures through the use of epitaxial interface dipoles, providing a highly effective method for manipulating the Schottky barrier height and contact resistance. Using these atomically engineered heterojunctions, we are able to tune key parameters relevant to various spin accumulation models, providing an experimental platform which can test their applicability. We find that the observed L-MR is inconsistent with an interpretation of spin accumulation in either the NM material or in interface states. Rather, we consider a mechanism analogous to Coulomb blockade in quantum dots, where spin-dependent tunneling through an ensemble of interfacial defect states is controlled by local and external magnetic fields.

Textural evidence of the significance of compaction in the formation of adcumulates in the Skaergaard intrusion, East Greenland

NASA Astrophysics Data System (ADS)

Vukmanovic, Zoja; Holness, Marian; Mariani, Elisabetta

2017-04-01

It has been argued that the upwards decrease in incompatible element concentration in the Skaergaard Layered Series is due to an upwards increasing significance of compaction driven by gravitational loading. The suggested mechanisms for compaction are dislocation creep and dissolution-reprecipitation creep. Localised elongate zones of strong modal banding in the upper part of the Layered Series, known as trough bands, have also been interpreted as the result of localised recrystallization during compaction. In this study we examine the microstructures of Skaergaard gabbros to determine whether their fabrics (foliations and lineations) preserve a record of compaction. The most common microstructures formed by dislocation creep are low angle boundaries and, as a result of ongoing recovery processes, new grains. The (010)[001] slip system in plagioclase is commonly observed to be a "soft" orientation, creating a crystallographic preferred orientation (CPO) defined by the alignment of (010) planes, with [001] parallel to lineation. Previous work on dissolution-reprecipitation creep, shows a CPO with (010) planes aligned parallel to the principal compressive stress, and preferential mineral growth on (010) planes to form an SPO defined by grains elongated perpendicular to (010). In the Skaergaard Layered Series, the shape of cumulus plagioclase grains (as viewed in thin section) changes systematically up through the stratigraphy from highly tabular to equant. Foliations, defined both by a plagioclase SPO (with tabular grains aligned horizontally) and an associated CPO ((010) parallel to foliation), are strongest lower in the stratigraphy and reduce in strength upwards. Evidence for crystal plasticity is limited to bending of some plagioclase crystals and small numbers of low angle boundaries in all phases. There are no signs of recovery associated with dislocation creep. Compositional zoning is present on all plagioclase growth faces in the lower part of the stratigraphy, inconsistent with preferential dissolution-reprecipitation during compression. There are no fabrics or microstructures that can be attributed to solution-reprecipitation, and evidence for only minor microstructural modification by dislocation creep throughout the entire stratigraphy. The trough bands are characterised by strong lineation of elongate grains, an almost complete absence of microstructures caused by deformation, and euhedral plagioclase grains with concentric compositional zoning. These observations rule out recrystallization driven by compaction, and support the hypothesis that the modal banding in the trough bands is a result of grain sorting by magmatic flow. Our observations suggest that the Skaergaard fabrics throughout the Layered Series, are primary and formed at or close to the magma-mush interface as a consequence of particle re-arrangement by magmatic current, with only minor deformation-related fabric modification deeper in the mush. The Skaergaard adcumulates cannot therefore be attributed to compaction.

In situ control of synchronous germanide/silicide reactions with Ge/Si core/shell nanowires to monitor formation and strain evolution in abrupt 2.7 nm channel length

DOE PAGES

Chen, Renjie; Nguyen, Binh-Minh; Tang, Wei; ...

2017-05-22

The metal-semiconductor interface in self-aligned contact formation can determine the overall performance of nanoscale devices. This interfacial morphology is predicted and well researched in homogenous semiconductor nanowires (NWs) but was not pursued in heterostructured core/shell nanowires. Here, we found here that the solid-state reactions between Ni and Ge/Si core/shell nanowires resulted in a protruded and a leading NiSiy segment into the channel. A single Ni 2Ge/NiSi y to Ge/Si core/shell interface was achieved by the selective shell removal near the Ni source/drain contact areas. In using in situ transmission electron microscopy, we measured the growth rate and anisotropic strain evolutionmore » in ultra-short channels. We also found elevated compressive strains near the interface between the compound contact and the NW and relatively lower strains near the center of the channel which increased exponentially below the 10 nm channel length to exceed 10% strain at ~3 nm lengths. These compressive strains are expected to result in a non-homogeneous energy band structure in Ge/Si core/shell NWs below 10 nm and potentially benefit their transistor performance.« less

Interface exciton at lateral heterojunction of monolayer semiconductors

NASA Astrophysics Data System (ADS)

Lau, Ka Wai; Gong, Zhirui; Yu, Hongyi; Yao, Wang

Heterostructures based on 2D transition metal dichalcogenides (TMDs) have attracted extensive research interest recently due to the appealing physical properties of TMDs and new geometries for forming heterostructures. One such heterostructure is the lateral heterojunctions seamlessly formed in a monolayer crystal between two different types of TMDs, e.g. WSe2 and MoSe2. Such heterojunction exhibits a type II band alignment, with electrons (holes) having lower energy on the MoSe2 (WSe2) region. Here we present the study of an interface exciton at the 1D lateral junction of monolayer TMDs. With the distance dependent screening, we find that the interface exciton can have strong binding even though the electron-hole separation is much larger compare to the 2D excitons in TMDs. Neutral excitons are studied using two different approaches: the solution based on a real-space tight binding model, and the perturbation expansion in a hydrogen-like basis in an effective mass model. We have also used the latter method to study charged excitons at a MoSe2-WSe2-MoSe2 nanoscale junction. The work is supported by the Research Grant Council of Hong Kong (HKU705513P, HKU9/CRF/13G), the Croucher Foundation, and the HKU OYRA.

In situ control of synchronous germanide/silicide reactions with Ge/Si core/shell nanowires to monitor formation and strain evolution in abrupt 2.7 nm channel length

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chen, Renjie; Nguyen, Binh-Minh; Tang, Wei

The metal-semiconductor interface in self-aligned contact formation can determine the overall performance of nanoscale devices. This interfacial morphology is predicted and well researched in homogenous semiconductor nanowires (NWs) but was not pursued in heterostructured core/shell nanowires. Here, we found here that the solid-state reactions between Ni and Ge/Si core/shell nanowires resulted in a protruded and a leading NiSiy segment into the channel. A single Ni 2Ge/NiSi y to Ge/Si core/shell interface was achieved by the selective shell removal near the Ni source/drain contact areas. In using in situ transmission electron microscopy, we measured the growth rate and anisotropic strain evolutionmore » in ultra-short channels. We also found elevated compressive strains near the interface between the compound contact and the NW and relatively lower strains near the center of the channel which increased exponentially below the 10 nm channel length to exceed 10% strain at ~3 nm lengths. These compressive strains are expected to result in a non-homogeneous energy band structure in Ge/Si core/shell NWs below 10 nm and potentially benefit their transistor performance.« less

High-κ gate dielectrics: Current status and materials properties considerations

NASA Astrophysics Data System (ADS)

Wilk, G. D.; Wallace, R. M.; Anthony, J. M.

2001-05-01

Many materials systems are currently under consideration as potential replacements for SiO2 as the gate dielectric material for sub-0.1 μm complementary metal-oxide-semiconductor (CMOS) technology. A systematic consideration of the required properties of gate dielectrics indicates that the key guidelines for selecting an alternative gate dielectric are (a) permittivity, band gap, and band alignment to silicon, (b) thermodynamic stability, (c) film morphology, (d) interface quality, (e) compatibility with the current or expected materials to be used in processing for CMOS devices, (f) process compatibility, and (g) reliability. Many dielectrics appear favorable in some of these areas, but very few materials are promising with respect to all of these guidelines. A review of current work and literature in the area of alternate gate dielectrics is given. Based on reported results and fundamental considerations, the pseudobinary materials systems offer large flexibility and show the most promise toward successful integration into the expected processing conditions for future CMOS technologies, especially due to their tendency to form at interfaces with Si (e.g. silicates). These pseudobinary systems also thereby enable the use of other high-κ materials by serving as an interfacial high-κ layer. While work is ongoing, much research is still required, as it is clear that any material which is to replace SiO2 as the gate dielectric faces a formidable challenge. The requirements for process integration compatibility are remarkably demanding, and any serious candidates will emerge only through continued, intensive investigation.

Tunable and laser-reconfigurable 2D heterocrystals obtained by epitaxial stacking of crystallographically incommensurate Bi2Se3 and MoS2 atomic layers

PubMed Central

Vargas, Anthony; Liu, Fangze; Lane, Christopher; Rubin, Daniel; Bilgin, Ismail; Hennighausen, Zachariah; DeCapua, Matthew; Bansil, Arun; Kar, Swastik

2017-01-01

Vertical stacking is widely viewed as a promising approach for designing advanced functionalities using two-dimensional (2D) materials. Combining crystallographically commensurate materials in these 2D stacks has been shown to result in rich new electronic structure, magnetotransport, and optical properties. In this context, vertical stacks of crystallographically incommensurate 2D materials with well-defined crystallographic order are a counterintuitive concept and, hence, fundamentally intriguing. We show that crystallographically dissimilar and incommensurate atomically thin MoS2 and Bi2Se3 layers can form rotationally aligned stacks with long-range crystallographic order. Our first-principles theoretical modeling predicts heterocrystal electronic band structures, which are quite distinct from those of the parent crystals, characterized with an indirect bandgap. Experiments reveal striking optical changes when Bi2Se3 is stacked layer by layer on monolayer MoS2, including 100% photoluminescence (PL) suppression, tunable transmittance edge (1.1→0.75 eV), suppressed Raman, and wide-band evolution of spectral transmittance. Disrupting the interface using a focused laser results in a marked the reversal of PL, Raman, and transmittance, demonstrating for the first time that in situ manipulation of interfaces can enable “reconfigurable” 2D materials. We demonstrate submicrometer resolution, “laser-drawing” and “bit-writing,” and novel laser-induced broadband light emission in these heterocrystal sheets. PMID:28740860

p-i-n heterojunctions with BiFeO3 perovskite nanoparticles and p- and n-type oxides: photovoltaic properties.

PubMed

Chatterjee, Soumyo; Bera, Abhijit; Pal, Amlan J

2014-11-26

We formed p-i-n heterojunctions based on a thin film of BiFeO3 nanoparticles. The perovskite acting as an intrinsic semiconductor was sandwiched between a p-type and an n-type oxide semiconductor as hole- and electron-collecting layer, respectively, making the heterojunction act as an all-inorganic oxide p-i-n device. We have characterized the perovskite and carrier collecting materials, such as NiO and MoO3 nanoparticles as p-type materials and ZnO nanoparticles as the n-type material, with scanning tunneling spectroscopy; from the spectrum of the density of states, we could locate the band edges to infer the nature of the active semiconductor materials. The energy level diagram of p-i-n heterojunctions showed that type-II band alignment formed at the p-i and i-n interfaces, favoring carrier separation at both of them. We have compared the photovoltaic properties of the perovskite in p-i-n heterojunctions and also in p-i and i-n junctions. From current-voltage characteristics and impedance spectroscopy, we have observed that two depletion regions were formed at the p-i and i-n interfaces of a p-i-n heterojunction. The two depletion regions operative at p-i-n heterojunctions have yielded better photovoltaic properties as compared to devices having one depletion region in the p-i or the i-n junction. The results evidenced photovoltaic devices based on all-inorganic oxide, nontoxic, and perovskite materials.

Reliable energy level alignment at physisorbed molecule-metal interfaces from density functional theory.

PubMed

Egger, David A; Liu, Zhen-Fei; Neaton, Jeffrey B; Kronik, Leeor

2015-04-08

A key quantity for molecule-metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal-molecule interfaces. The method builds on the "DFT+Σ" approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule-metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors.

Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

PubMed Central

2015-01-01

A key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces. The method builds on the “DFT+Σ” approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways: first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule–metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors. PMID:25741626

* Fabrication and Characterization of Biphasic Silk Fibroin Scaffolds for Tendon/Ligament-to-Bone Tissue Engineering.

PubMed

Font Tellado, Sònia; Bonani, Walter; Balmayor, Elizabeth R; Foehr, Peter; Motta, Antonella; Migliaresi, Claudio; van Griensven, Martijn

2017-08-01

Tissue engineering is an attractive strategy for tendon/ligament-to-bone interface repair. The structure and extracellular matrix composition of the interface are complex and allow for a gradual mechanical stress transfer between tendons/ligaments and bone. Thus, scaffolds mimicking the structural features of the native interface may be able to better support functional tissue regeneration. In this study, we fabricated biphasic silk fibroin scaffolds designed to mimic the gradient in collagen molecule alignment present at the interface. The scaffolds had two different pore alignments: anisotropic at the tendon/ligament side and isotropic at the bone side. Total porosity ranged from 50% to 80% and the majority of pores (80-90%) were <100-300 μm. Young's modulus varied from 689 to 1322 kPa depending on the type of construct. In addition, human adipose-derived mesenchymal stem cells were cultured on the scaffolds to evaluate the effect of pore morphology on cell proliferation and gene expression. Biphasic scaffolds supported cell attachment and influenced cytoskeleton organization depending on pore alignment. In addition, the gene expression of tendon/ligament, enthesis, and cartilage markers significantly changed depending on pore alignment in each region of the scaffolds. In conclusion, the biphasic scaffolds fabricated in this study show promising features for tendon/ligament-to-bone tissue engineering.

The role of charge transfer in the energy level alignment at the pentacene/C60 interface.

PubMed

Beltrán, J; Flores, F; Ortega, J

2014-03-07

Understanding the mechanism of energy level alignment at organic-organic interfaces is a crucial line of research to optimize applications in organic electronics. We address this problem for the C60-pentacene interface by performing local-orbital Density Functional Theory (DFT) calculations, including the effect of the charging energies on the energy gap of both organic materials. The results are analyzed within the induced density of interface states (IDIS) model. We find that the induced interface potential is in the range of 0.06-0.10 eV, in good agreement with the experimental evidence, and that such potential is mainly induced by the small, but non-negligible, charge transfer between the two compounds and the multipolar contribution associated with pentacene. We also suggest that an appropriate external intercompound potential could create an insulator-metal transition at the interface.

Interface Structure of MoO3 on Organic Semiconductors

PubMed Central

White, Robin T.; Thibau, Emmanuel S.; Lu, Zheng-Hong

2016-01-01

We have systematically studied interface structure formed by vapor-phase deposition of typical transition metal oxide MoO3 on organic semiconductors. Eight organic hole transport materials have been used in this study. Ultraviolet photoelectron spectroscopy and X-ray photoelectron spectroscopy are used to measure the evolution of the physical, chemical and electronic structure of the interfaces at various stages of MoO3 deposition on these organic semiconductor surfaces. For the interface physical structure, it is found that MoO3 diffuses into the underlying organic layer, exhibiting a trend of increasing diffusion with decreasing molecular molar mass. For the interface chemical structure, new carbon and molybdenum core-level states are observed, as a result of interfacial electron transfer from organic semiconductor to MoO3. For the interface electronic structure, energy level alignment is observed in agreement with the universal energy level alignment rule of molecules on metal oxides, despite deposition order inversion. PMID:26880185

42 CFR 435.1205 - Alignment with exchange initial open enrollment period.

Code of Federal Regulations, 2014 CFR

2014-10-01

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Vertically aligned carbon nanofiber as nano-neuron interface for monitoring neural function.

PubMed

Yu, Zhe; McKnight, Timothy E; Ericson, M Nance; Melechko, Anatoli V; Simpson, Michael L; Morrison, Barclay

2012-05-01

Neural chips, which are capable of simultaneous multisite neural recording and stimulation, have been used to detect and modulate neural activity for almost thirty years. As neural interfaces, neural chips provide dynamic functional information for neural decoding and neural control. By improving sensitivity and spatial resolution, nano-scale electrodes may revolutionize neural detection and modulation at cellular and molecular levels as nano-neuron interfaces. We developed a carbon-nanofiber neural chip with lithographically defined arrays of vertically aligned carbon nanofiber electrodes and demonstrated its capability of both stimulating and monitoring electrophysiological signals from brain tissues in vitro and monitoring dynamic information of neuroplasticity. This novel nano-neuron interface may potentially serve as a precise, informative, biocompatible, and dual-mode neural interface for monitoring of both neuroelectrical and neurochemical activity at the single-cell level and even inside the cell. The authors demonstrate the utility of a neural chip with lithographically defined arrays of vertically aligned carbon nanofiber electrodes. The new device can be used to stimulate and/or monitor signals from brain tissue in vitro and for monitoring dynamic information of neuroplasticity both intracellularly and at the single cell level including neuroelectrical and neurochemical activities. Copyright © 2012 Elsevier Inc. All rights reserved.

Band alignment of atomic layer deposited SiO2 and HfSiO4 with (\\bar{2}01) β-Ga2O3

NASA Astrophysics Data System (ADS)

Carey, Patrick H., IV; Ren, Fan; Hays, David C.; Gila, Brent P.; Pearton, Stephen J.; Jang, Soohwan; Kuramata, Akito

2017-07-01

The valence band offset at both SiO2/β-Ga2O3 and HfSiO4/β-Ga2O3 heterointerfaces was measured using X-ray photoelectron spectroscopy. Both dielectrics were deposited by atomic layer deposition (ALD) onto single-crystal β-Ga2O3. The bandgaps of the materials were determined by reflection electron energy loss spectroscopy as 4.6 eV for Ga2O3, 8.7 eV for Al2O3 and 7.0 eV for HfSiO4. The valence band offset was determined to be 1.23 ± 0.20 eV (straddling gap, type I alignment) for ALD SiO2 on β-Ga2O3 and 0.02 ± 0.003 eV (also type I alignment) for HfSiO4. The respective conduction band offsets were 2.87 ± 0.70 eV for ALD SiO2 and 2.38 ± 0.50 eV for HfSiO4, respectively.

Active alignment/contact verification system

DOEpatents

Greenbaum, William M.

2000-01-01

A system involving an active (i.e. electrical) technique for the verification of: 1) close tolerance mechanical alignment between two component, and 2) electrical contact between mating through an elastomeric interface. For example, the two components may be an alumina carrier and a printed circuit board, two mating parts that are extremely small, high density parts and require alignment within a fraction of a mil, as well as a specified interface point of engagement between the parts. The system comprises pairs of conductive structures defined in the surfaces layers of the alumina carrier and the printed circuit board, for example. The first pair of conductive structures relate to item (1) above and permit alignment verification between mating parts. The second pair of conductive structures relate to item (2) above and permit verification of electrical contact between mating parts.

Reducing Hysteresis and Enhancing Performance of Perovskite Solar Cells Using Low-Temperature Processed Y-Doped SnO2 Nanosheets as Electron Selective Layers.

PubMed

Yang, Guang; Lei, Hongwei; Tao, Hong; Zheng, Xiaolu; Ma, Junjie; Liu, Qin; Ke, Weijun; Chen, Zhiliang; Xiong, Liangbin; Qin, Pingli; Chen, Zhao; Qin, Minchao; Lu, Xinhui; Yan, Yanfa; Fang, Guojia

2017-01-01

Despite the rapid increase of efficiency, perovskite solar cells (PSCs) still face some challenges, one of which is the current-voltage hysteresis. Herein, it is reported that yttrium-doped tin dioxide (Y-SnO 2 ) electron selective layer (ESL) synthesized by an in situ hydrothermal growth process at 95 °C can significantly reduce the hysteresis and improve the performance of PSCs. Comparison studies reveal two main effects of Y doping of SnO 2 ESLs: (1) it promotes the formation of well-aligned and more homogeneous distribution of SnO 2 nanosheet arrays (NSAs), which allows better perovskite infiltration, better contacts of perovskite with SnO 2 nanosheets, and improves electron transfer from perovskite to ESL; (2) it enlarges the band gap and upshifts the band energy levels, resulting in better energy level alignment with perovskite and reduced charge recombination at NSA/perovskite interfaces. As a result, PSCs using Y-SnO 2 NSA ESLs exhibit much less hysteresis and better performance compared with the cells using pristine SnO 2 NSA ESLs. The champion cell using Y-SnO 2 NSA ESL achieves a photovoltaic conversion efficiency of 17.29% (16.97%) when measured under reverse (forward) voltage scanning and a steady-state efficiency of 16.25%. The results suggest that low-temperature hydrothermal-synthesized Y-SnO 2 NSA is a promising ESL for fabricating efficient and hysteresis-less PSC. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

NASA Tech Briefs, October 2006

NASA Technical Reports Server (NTRS)

2006-01-01

Topics covered include: Protein Sensors Based on Optical Ring Resonators; Phase Sensor for Aligning a Segmented Telescope Mirror; Control Software for Advanced Video Guidance Sensor; Generating Control Commands From Gestures Sensed by EMG; Multiple-Flat-Panel System Displays Multidimensional Data; 3D X-Ray Luggage-Screening System; Probe Station and Near-Field Scanner for Testing Antennas; Photodetector Arrays for Multicolor Visible/Infrared Imaging; Semiconductor Bolometers Give Background-Limited Performance; Multichannel X-Band Dielectric-Resonator Oscillator; Automatic Alignment of Displacement-Measuring Interferometer; Earth Observing System Data Gateway; Power User Interface; Mercury Shopping Cart Interface; Cassini Archive Tracking System; Architecture Adaptive Computing Environment; Computing Fault Displacements from Surface Deformations; Oxygen-Permeable, Hydrophobic Membranes of Silanized alpha-Al2O3; SiC Composite Turbine Vanes; Retaining Device for the Interior Structure of a Spacecraft Payload; Tool for Torquing Circular Electrical-Connector Collars; System for Continuous Deaeration of Hydraulic Oil; Solar-Powered Cooler and Heater for an Automobile Interior; Improved Oxygen-Beam Texturing of Glucose-Monitoring Optics; Tool for Two Types of Friction Stir Welding; Stationary Apparatus Would Apply Forces of Walking to Feet; Instrument Would Detect and Collect Biological Aerosols; Boundary Condition for Modeling Semiconductor Nanostructures; Miniature Distillation Column for Producing LOX From Air; Even Illumination from Fiber-Optic-Coupled Laser Diodes; Optically Driven Deformable Mirrors; Algorithm for Automated Detection of Edges of Clouds; Exploiting Quantum Resonance to Solve Combinatorial Problems; Hybrid Terrain Database; On Release of Microbe-Laden Particles from Mars Landers; A Concept for Run-Time Support of the Chapel Language; Thermoelectric Inhomogeneities in (Ag(sub 1-y)SbTe2)(sub x)(PbTe)(sub 1-x); and Spacecraft Escape Capsule.

Radiometric and geometric assessment of data from the RapidEye constellation of satellites

USGS Publications Warehouse

Chander, Gyanesh; Haque, Md. Obaidul; Sampath, Aparajithan; Brunn, A.; Trosset, G.; Hoffmann, D.; Roloff, S.; Thiele, M.; Anderson, C.

2013-01-01

To monitor land surface processes over a wide range of temporal and spatial scales, it is critical to have coordinated observations of the Earth's surface using imagery acquired from multiple spaceborne imaging sensors. The RapidEye (RE) satellite constellation acquires high-resolution satellite images covering the entire globe within a very short period of time by sensors identical in construction and cross-calibrated to each other. To evaluate the RE high-resolution Multi-spectral Imager (MSI) sensor capabilities, a cross-comparison between the RE constellation of sensors was performed first using image statistics based on large common areas observed over pseudo-invariant calibration sites (PICS) by the sensors and, second, by comparing the on-orbit radiometric calibration temporal trending over a large number of calibration sites. For any spectral band, the individual responses measured by the five satellites of the RE constellation were found to differ <2–3% from the average constellation response depending on the method used for evaluation. Geometric assessment was also performed to study the positional accuracy and relative band-to-band (B2B) alignment of the image data sets. The position accuracy was assessed by comparing the RE imagery against high-resolution aerial imagery, while the B2B characterization was performed by registering each band against every other band to ensure that the proper band alignment is provided for an image product. The B2B results indicate that the internal alignments of these five RE bands are in agreement, with bands typically registered to within 0.25 pixels of each other or better.

Effect of Interfacial Molecular Orientation on Power Conversion Efficiency of Perovskite Solar Cells.

PubMed

Xiao, Minyu; Joglekar, Suneel; Zhang, Xiaoxian; Jasensky, Joshua; Ma, Jialiu; Cui, Qingyu; Guo, L Jay; Chen, Zhan

2017-03-08

A wide variety of charge carrier dynamics, such as transport, separation, and extraction, occur at the interfaces of planar heterojunction solar cells. Such factors can affect the overall device performance. Therefore, understanding the buried interfacial molecular structure in various devices and the correlation between interfacial structure and function has become increasingly important. Current characterization techniques for thin films such as X-ray diffraction, cross section scanning electronmicroscopy, and UV-visible absorption spectroscopy are unable to provide the needed molecular structural information at buried interfaces. In this study, by controlling the structure of the hole transport layer (HTL) in a perovskite solar cell and applying a surface/interface-sensitive nonlinear vibrational spectroscopic technique (sum frequency generation vibrational spectroscopy (SFG)), we successfully probed the molecular structure at the buried interface and correlated its structural characteristics to solar cell performance. Here, an edge-on (normal to the interface) polythiophene (PT) interfacial molecular orientation at the buried perovskite (photoactive layer)/PT (HTL) interface showed more than two times the power conversion efficiency (PCE) of a lying down (tangential) PT interfacial orientation. The difference in interfacial molecular structure was achieved by altering the alkyl side chain length of the PT derivatives, where PT with a shorter alkyl side chain showed an edge-on interfacial orientation with a higher PCE than that of PT with a longer alkyl side chain. With similar band gap alignment and bulk structure within the PT layer, it is believed that the interfacial molecular structural variation (i.e., the orientation difference) of the various PT derivatives is the underlying cause of the difference in perovskite solar cell PCE.

Interface-induced localization in AlSb/InAs heterostructures

NASA Astrophysics Data System (ADS)

Shaw, M. J.; Briddon, P. R.; Jaros, M.

1995-12-01

The existence of localized states at perfect InSb-like interfaces in AlSb/InAs superlattices is predicted from ab initio pseudopotential calculations. Localized states are predicted in both the valence and conduction bands, the former being identifiable with the interface states proposed by Kroemer, Nguyen, and Brar [J. Vac. Sci. Technol. 10, 1769 (1990)]. The existence of these interface localized states is invoked to explain the reported experimental dependence of the band gap upon interface types in such superlattices.

Thermal transport across metal silicide-silicon interfaces: An experimental comparison between epitaxial and nonepitaxial interfaces

NASA Astrophysics Data System (ADS)

Ye, Ning; Feser, Joseph P.; Sadasivam, Sridhar; Fisher, Timothy S.; Wang, Tianshi; Ni, Chaoying; Janotti, Anderson

2017-02-01

Silicides are used extensively in nano- and microdevices due to their low electrical resistivity, low contact resistance to silicon, and their process compatibility. In this work, the thermal interface conductance of TiSi2, CoSi2, NiSi, and PtSi are studied using time-domain thermoreflectance. Exploiting the fact that most silicides formed on Si(111) substrates grow epitaxially, while most silicides on Si(100) do not, we study the effect of epitaxy, and show that for a wide variety of interfaces there is no dependence of interface conductance on the detailed structure of the interface. In particular, there is no difference in the thermal interface conductance between epitaxial and nonepitaxial silicide/silicon interfaces, nor between epitaxial interfaces with different interface orientations. While these silicide-based interfaces yield the highest reported interface conductances of any known interface with silicon, none of the interfaces studied are found to operate close to the phonon radiation limit, indicating that phonon transmission coefficients are nonunity in all cases and yet remain insensitive to interfacial structure. In the case of CoSi2, a comparison is made with detailed computational models using (1) full-dispersion diffuse mismatch modeling (DMM) including the effect of near-interfacial strain, and (2) an atomistic Green' function (AGF) approach that integrates near-interface changes in the interatomic force constants obtained through density functional perturbation theory. Above 100 K, the AGF approach significantly underpredicts interface conductance suggesting that energy transport does not occur purely by coherent transmission of phonons, even for epitaxial interfaces. The full-dispersion DMM closely predicts the experimentally observed interface conductances for CoSi2, NiSi, and TiSi2 interfaces, while it remains an open question whether inelastic scattering, cross-interfacial electron-phonon coupling, or other mechanisms could also account for the high-temperature behavior. The effect of degenerate semiconductor dopant concentration on metal-semiconductor thermal interface conductance was also investigated with the result that we have found no dependencies of the thermal interface conductances up to (n or p type) ≈1 ×1019 cm-3, indicating that there is no significant direct electronic transport and no transport effects that depend on long-range metal-semiconductor band alignment.

Paintable band-edge liquid crystal lasers.

PubMed

Gardiner, Damian J; Morris, Stephen M; Hands, Philip J W; Mowatt, Carrie; Rutledge, Rupert; Wilkinson, Timothy D; Coles, Harry J

2011-01-31

In this paper we demonstrate photonic band-edge laser emission from emulsion-based polymer dispersed liquid crystals. The lasing medium consists of dye-doped chiral nematic droplets dispersed within a polymer matrix that spontaneously align as the film dries. Such lasers can be easily formed on single substrates with no alignment layers. The system combines the self-organizing periodic structure of chiral nematic liquid crystals with the simplicity of the emulsion procedure so as to produce a material that retains the emission characteristics of band-edge lasers yet can be readily coated. Sequential and stacked layers demonstrate the possibility of achieving simultaneous multi-wavelength laser output from glass, metallic, and flexible substrates.

Backbendings of superdeformed bands in 36;40Ar

NASA Astrophysics Data System (ADS)

Xiang, Xu-Hui; He, Xiao-Tao

2018-05-01

Experimentally observed superdeformed (SD) rotational bands in 36Ar and 40Ar are studied by the cranked shell model (CSM) with the pairing correlations treated by a particle-number-conserving (PNC) method. This is the first time that PNC-CSM calculations have been performed on the light nuclear mass region around A=40. The experimental kinematic moments of inertia J (1) versus rotational frequency are reproduced well. The backbending of the SD band at frequency around ℏω=1.5 MeV in 36Ar is attributed to the sharp rise of the simultaneous alignments of the neutron and proton 1d 5/2[202]5/2 pairs and 1f 7/2[321]3/2 pairs, which is a consequence of the band crossing between the 1d 5/2[202]5/2 and 1f 7/2[321]3/2 configuration states. The gentle upbending at low frequency of the SD band in 40Ar is mainly affected by the alignments of the neutron 1f 7/2[321]3/2 pairs and proton 1d 5/2[202]5/2 pairs. The PNC-CSM calculations show that besides the diagonal parts, the off-diagonal parts of the alignments play an important role in the rotational behavior of the SD bands. Supported by National Natural Science Foundation of China (11775112 and 11275098) and the Priority Academic Program Development of Jiangsu Higher Education Institutions

Virtual optical interfaces for the transportation industry

NASA Astrophysics Data System (ADS)

Hejmadi, Vic; Kress, Bernard

2010-04-01

We present a novel implementation of virtual optical interfaces for the transportation industry (automotive and avionics). This new implementation includes two functionalities in a single device; projection of a virtual interface and sensing of the position of the fingers on top of the virtual interface. Both functionalities are produced by diffraction of laser light. The device we are developing include both functionalities in a compact package which has no optical elements to align since all of them are pre-aligned on a single glass wafer through optical lithography. The package contains a CMOS sensor which diffractive objective lens is optimized for the projected interface color as well as for the IR finger position sensor based on structured illumination. Two versions are proposed: a version which senses the 2d position of the hand and a version which senses the hand position in 3d.

Strain-Mediated Interlayer Coupling Effects on the Excitonic Behaviors in an Epitaxially Grown MoS2/WS2 van der Waals Heterobilayer.

PubMed

Pak, Sangyeon; Lee, Juwon; Lee, Young-Woo; Jang, A-Rang; Ahn, Seongjoon; Ma, Kyung Yeol; Cho, Yuljae; Hong, John; Lee, Sanghyo; Jeong, Hu Young; Im, Hyunsik; Shin, Hyeon Suk; Morris, Stephen M; Cha, SeungNam; Sohn, Jung Inn; Kim, Jong Min

2017-09-13

van der Waals heterostructures composed of two different monolayer crystals have recently attracted attention as a powerful and versatile platform for studying fundamental physics, as well as having great potential in future functional devices because of the diversity in the band alignments and the unique interlayer coupling that occurs at the heterojunction interface. However, despite these attractive features, a fundamental understanding of the underlying physics accounting for the effect of interlayer coupling on the interactions between electrons, photons, and phonons in the stacked heterobilayer is still lacking. Here, we demonstrate a detailed analysis of the strain-dependent excitonic behavior of an epitaxially grown MoS 2 /WS 2 vertical heterostructure under uniaxial tensile and compressive strain that enables the interlayer interactions to be modulated along with the electronic band structure. We find that the strain-modulated interlayer coupling directly affects the characteristic combined vibrational and excitonic properties of each monolayer in the heterobilayer. It is further revealed that the relative photoluminescence intensity ratio of WS 2 to MoS 2 in our heterobilayer increases monotonically with tensile strain and decreases with compressive strain. We attribute the strain-dependent emission behavior of the heterobilayer to the modulation of the band structure for each monolayer, which is dictated by the alterations in the band gap transitions. These findings present an important pathway toward designing heterostructures and flexible devices.

Ab Initio Simulation of Charge Transfer at the Semiconductor Quantum Dot/TiO 2 Interface in Quantum Dot-Sensitized Solar Cells

DOE PAGES

Xin, Xukai; Li, Bo; Jung, Jaehan; ...

2014-07-24

Quantum dot-sensitized solar cells (QDSSCs) have emerged as a promising solar architecture for next-generation solar cells. The QDSSCs exhibit a remarkably fast electron transfer from the quantum dot (QD) donor to the TiO 2 acceptor with size quantization properties of QDs that allows for the modulation of band energies to control photoresponse and photoconversion efficiency of solar cells. In order to understand the mechanisms that underpin this rapid charge transfer, the electronic properties of CdSe and PbSe QDs with different sizes on the TiO 2 substrate are simulated using a rigorous ab initio density functional method. Our method capitalizes onmore » localized orbital basis set, which is computationally less intensive. Quite intriguingly, a remarkable set of electron bridging states between QDs and TiO 2 occurring via the strong bonding between the conduction bands of QDs and TiO 2 is revealed. Such bridging states account for the fast adiabatic charge transfer from the QD donor to the TiO 2 acceptor, and may be a general feature for strongly coupled donor/acceptor systems. All the QDs/TiO 2 systems exhibit type II band alignments, with conduction band offsets that increase with the decrease in QD size. This facilitates the charge transfer from QDs donors to TiO 2 acceptors and explains the dependence of the increased charge transfer rate with the decreased QD size.« less

Determination of physical and chemical states of lubricants in concentrated contacts, part 1

NASA Technical Reports Server (NTRS)

Lauer, J. L.

1979-01-01

A Fourier emission infrared microspectrometer, set up on a vibration-proof optical table and interfaced to a dedicated minicomputer, was used to record infrared emission spectra from elastohydrodynamic bearing contacts. Its range was extended to cover the entire mid-infrared from 2 to 15 micron. A series of experiments with 5P4E polyphenyl ether showed the existence of a temperature gradient through the lubricant in an ehd contact, which is perpendicular to the flow direction. The experiments also show marked polarization of some of the spectral bands, indicating a molecular alignment. Alignment is less evident at high pressure than at low pressure. To account for this behavior, a model is suggested along the lines developed for the conformational changes observed in long-chain polymers when subjected to increased pressure--to accommodate closer packing, molecules become kinked and curl up. Experiments with a traction fluid showed periodic changes of flow pattern associated with certain spectral changes. These observations will be studied further. A study by infrared attenuated total reflection spectrophotometry was undertaken to determine whether gamma irradiation would change polyethylene wear specimens. The results were negative.

Phase transitions of amorphous solid acetone in confined geometry investigated by reflection absorption infrared spectroscopy.

PubMed

Shin, Sunghwan; Kang, Hani; Kim, Jun Soo; Kang, Heon

2014-11-26

We investigated the phase transformations of amorphous solid acetone under confined geometry by preparing acetone films trapped in amorphous solid water (ASW) or CCl4. Reflection absorption infrared spectroscopy (RAIRS) and temperature-programmed desorption (TPD) were used to monitor the phase changes of the acetone sample with increasing temperature. An acetone film trapped in ASW shows an abrupt change in the RAIRS features of the acetone vibrational bands during heating from 80 to 100 K, which indicates the transformation of amorphous solid acetone to a molecularly aligned crystalline phase. Further heating of the sample to 140 K produces an isotropic solid phase, and eventually a fluid phase near 157 K, at which the acetone sample is probably trapped in a pressurized, superheated condition inside the ASW matrix. Inside a CCl4 matrix, amorphous solid acetone crystallizes into a different, isotropic structure at ca. 90 K. We propose that the molecularly aligned crystalline phase formed in ASW is created by heterogeneous nucleation at the acetone-water interface, with resultant crystal growth, whereas the isotropic crystalline phase in CCl4 is formed by homogeneous crystal growth starting from the bulk region of the acetone sample.

Interfacial band alignment and structural properties of nanoscale TiO2 thin films for integration with epitaxial crystallographic oriented germanium

NASA Astrophysics Data System (ADS)

Jain, N.; Zhu, Y.; Maurya, D.; Varghese, R.; Priya, S.; Hudait, M. K.

2014-01-01

We have investigated the structural and band alignment properties of nanoscale titanium dioxide (TiO2) thin films deposited on epitaxial crystallographic oriented Ge layers grown on (100), (110), and (111)A GaAs substrates by molecular beam epitaxy. The TiO2 thin films deposited at low temperature by physical vapor deposition were found to be amorphous in nature, and high-resolution transmission electron microscopy confirmed a sharp heterointerface between the TiO2 thin film and the epitaxially grown Ge with no traceable interfacial layer. A comprehensive assessment on the effect of substrate orientation on the band alignment at the TiO2/Ge heterointerface is presented by utilizing x-ray photoelectron spectroscopy and spectroscopic ellipsometry. A band-gap of 3.33 ± 0.02 eV was determined for the amorphous TiO2 thin film from the Tauc plot. Irrespective of the crystallographic orientation of the epitaxial Ge layer, a sufficient valence band-offset of greater than 2 eV was obtained at the TiO2/Ge heterointerface while the corresponding conduction band-offsets for the aforementioned TiO2/Ge system were found to be smaller than 1 eV. A comparative assessment on the effect of Ge substrate orientation revealed a valence band-offset relation of ΔEV(100) > ΔEV(111) > ΔEV(110) and a conduction band-offset relation of ΔEC(110) > ΔEC(111) > ΔEC(100). These band-offset parameters are of critical importance and will provide key insight for the design and performance analysis of TiO2 for potential high-κ dielectric integration and for future metal-insulator-semiconductor contact applications with next generation of Ge based metal-oxide field-effect transistors.

Composite Nature of Layered Hybrid Perovskites: Assessment on Quantum and Dielectric Confinements and Band Alignment

DOE PAGES

Traore, Boubacar; Pedesseau, Laurent; Assam, Linda; ...

2018-02-26

Layered hybrid organic–inorganic perovskites (HOPs) have re-emerged as potential technological solutions for next-generation photovoltaic and optoelectronic applications. Their two-dimensional (2D) nature confers them a significant flexibility and results in the appearance of quantum and dielectric confinements. Such confinements are at the origin of their fascinating properties, and understanding them from a fundamental level is of paramount importance for optimization. Here, we provide an in-depth investigation of band alignments of 2D HOP allowing access to carriers’ confinement potentials. 2D HOPs are conceptualized as composite materials in which pseudoinorganic and -organic components are defined. In this way, computational modeling of band alignmentsmore » becomes affordable using first-principles methods. First, we show that the composite approach is suitable to study the position-dependent dielectric profiles and enables clear differentiation of the respective contributions of inorganic and organic components. Then we apply the composite approach to a variety of 2D HOPs, assessing the impact on the confinement potentials of well and barrier thickness, of the nature of the inorganic well, and of structural transitions. Using the deduced potentials, we further discuss the limitations of the effective mass approximation, scrutinizing the electronic properties of this family of composite materials. Our simulations demonstrate type-I dominant band alignment in 2D HOPs. Finally, we outline design principles on band alignment toward achieving specific optoelectronic properties. Furthermore, we present alternative theoretical methods to inspect the properties of 2D hybrid perovskites and expect that the composite approach will be applicable to other classes of layered materials.« less

Composite Nature of Layered Hybrid Perovskites: Assessment on Quantum and Dielectric Confinements and Band Alignment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Traore, Boubacar; Pedesseau, Laurent; Assam, Linda

Layered hybrid organic–inorganic perovskites (HOPs) have re-emerged as potential technological solutions for next-generation photovoltaic and optoelectronic applications. Their two-dimensional (2D) nature confers them a significant flexibility and results in the appearance of quantum and dielectric confinements. Such confinements are at the origin of their fascinating properties, and understanding them from a fundamental level is of paramount importance for optimization. Here, we provide an in-depth investigation of band alignments of 2D HOP allowing access to carriers’ confinement potentials. 2D HOPs are conceptualized as composite materials in which pseudoinorganic and -organic components are defined. In this way, computational modeling of band alignmentsmore » becomes affordable using first-principles methods. First, we show that the composite approach is suitable to study the position-dependent dielectric profiles and enables clear differentiation of the respective contributions of inorganic and organic components. Then we apply the composite approach to a variety of 2D HOPs, assessing the impact on the confinement potentials of well and barrier thickness, of the nature of the inorganic well, and of structural transitions. Using the deduced potentials, we further discuss the limitations of the effective mass approximation, scrutinizing the electronic properties of this family of composite materials. Our simulations demonstrate type-I dominant band alignment in 2D HOPs. Finally, we outline design principles on band alignment toward achieving specific optoelectronic properties. Furthermore, we present alternative theoretical methods to inspect the properties of 2D hybrid perovskites and expect that the composite approach will be applicable to other classes of layered materials.« less

Correlation-driven charge order at the interface between a Mott and a band insulator.

PubMed

Pentcheva, Rossitza; Pickett, Warren E

2007-07-06

To study digital Mott insulator LaTiO3 and band insulator SrTiO3 interfaces, we apply correlated band theory within the local density approximation including a Hubbard U to (n, m) multilayers, 1

Synchrotron radiation based cross-sectional scanning photoelectron microscopy and spectroscopy of n-ZnO:Al/p-GaN:Mg heterojunction

NASA Astrophysics Data System (ADS)

Lee, Kai-Hsuan; Chang, Ping-Chuan; Chen, Tse-Pu; Chang, Sheng-Po; Shiu, Hung-Wei; Chang, Lo-Yueh; Chen, Chia-Hao; Chang, Shoou-Jinn

2013-02-01

Al-doped ZnO (AZO) deposited by radio frequency co-sputtering is formed on epitaxial Mg-doped GaN template at room temperature to achieve n-AZO/p-GaN heterojunction. Alignment of AZO and GaN bands is investigated using synchrotron radiation based cross-sectional scanning photoelectron microscopy and spectroscopy on the nonpolar side-facet of a vertically c-axis aligned heterostructure. It shows type-II band configuration with valence band offset of 1.63 ± 0.1 eV and conduction band offset of 1.61 ± 0.1 eV, respectively. Rectification behavior is clearly observed, with a ratio of forward-to-reverse current up to six orders of magnitude when the bias is applied across the p-n junction.

Synchrotron radiation based cross-sectional scanning photoelectron microscopy and spectroscopy of n-ZnO:Al/p-GaN:Mg heterojunction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, Kai-Hsuan; Chen, Chia-Hao; Chang, Ping-Chuan

2013-02-18

Al-doped ZnO (AZO) deposited by radio frequency co-sputtering is formed on epitaxial Mg-doped GaN template at room temperature to achieve n-AZO/p-GaN heterojunction. Alignment of AZO and GaN bands is investigated using synchrotron radiation based cross-sectional scanning photoelectron microscopy and spectroscopy on the nonpolar side-facet of a vertically c-axis aligned heterostructure. It shows type-II band configuration with valence band offset of 1.63 {+-} 0.1 eV and conduction band offset of 1.61 {+-} 0.1 eV, respectively. Rectification behavior is clearly observed, with a ratio of forward-to-reverse current up to six orders of magnitude when the bias is applied across the p-n junction.

Reliable Energy Level Alignment at Physisorbed Molecule–Metal Interfaces from Density Functional Theory

DOE PAGES

Egger, David A.; Liu, Zhen-Fei; Neaton, Jeffrey B.; ...

2015-03-05

We report a key quantity for molecule–metal interfaces is the energy level alignment of molecular electronic states with the metallic Fermi level. We develop and apply an efficient theoretical method, based on density functional theory (DFT) that can yield quantitatively accurate energy level alignment information for physisorbed metal–molecule interfaces. The method builds on the “DFT+Σ” approach, grounded in many-body perturbation theory, which introduces an approximate electron self-energy that corrects the level alignment obtained from conventional DFT for missing exchange and correlation effects associated with the gas-phase molecule and substrate polarization. Here, we extend the DFT+Σ approach in two important ways:more » first, we employ optimally tuned range-separated hybrid functionals to compute the gas-phase term, rather than rely on GW or total energy differences as in prior work; second, we use a nonclassical DFT-determined image-charge plane of the metallic surface to compute the substrate polarization term, rather than the classical DFT-derived image plane used previously. We validate this new approach by a detailed comparison with experimental and theoretical reference data for several prototypical molecule–metal interfaces, where excellent agreement with experiment is achieved: benzene on graphite (0001), and 1,4-benzenediamine, Cu-phthalocyanine, and 3,4,9,10-perylene-tetracarboxylic-dianhydride on Au(111). In particular, we show that the method correctly captures level alignment trends across chemical systems and that it retains its accuracy even for molecules for which conventional DFT suffers from severe self-interaction errors.« less

Organic molecules on metal and oxide semiconductor substrates: Adsorption behavior and electronic energy level alignment

NASA Astrophysics Data System (ADS)

Ruggieri, Charles M.

Modern devices such as organic light emitting diodes use organic/oxide and organic/metal interfaces for crucial processes such as charge injection and charge transfer. Understanding fundamental physical processes occurring at these interfaces is essential to improving device performance. The ultimate goal of studying such interfaces is to form a predictive model of interfacial interactions, which has not yet been established. To this end, this thesis focuses on obtaining a better understanding of fundamental physical interactions governing molecular self-assembly and electronic energy level alignment at organic/metal and organic/oxide interfaces. This is accomplished by investigating both the molecular adsorption geometry using scanning tunneling microscopy, as well as the electronic structure at the interface using direct and inverse photoemission spectroscopy, and analyzing the results in the context of first principles electronic structure calculations. First, we study the adsorption geometry of zinc tetraphenylporphyrin (ZnTPP) molecules on three noble metal surfaces: Au(111), Ag(111), and Ag(100). These surfaces were chosen to systematically compare the molecular self-assembly and adsorption behavior on two metals of the same surface symmetry and two surface symmetries of one metal. From this investigation, we improve the understanding of self-assembly at organic/metal interfaces and the relative strengths of competing intermolecular and molecule-substrate interactions that influence molecular adsorption geometry. We then investigate the electronic structure of the ZnTPP/Au(111), Ag(111), and Ag(100) interfaces as examples of weakly-interacting systems. We compare these cases to ZnTPP on TiO2(110), a wide-bandgap oxide semiconductor, and explain the intermolecular and molecule-substrate interactions that determine the electronic energy level alignment at the interface. Finally we study tetracyanoquinodimethane (TCNQ), a strong electron acceptor, on TiO2(110), which exhibits chemical hybridization accompanied by molecular distortion, as well as extreme charge transfer resulting in the development of a space charge layer in the oxide. Thus, we present a broad experimental and theoretical perspective on the study of organic/metal and organic/oxide interfaces, elucidating fundamental physical interactions that govern molecular organization and energy level alignment.

Charge transfer at organic-organic heterojunctions, and remote doping of a pentacene transistor

NASA Astrophysics Data System (ADS)

Zhao, Wei

Organic-organic heterojunctions (OOHs) are the fundamental building blocks of organic devices, such as organic light-emitting diodes, organic photovoltaic cells, and photo detectors. Transport of free electrons and holes, exciton formation, recombination or dissociation, and various other physical processes all take place in OOHs. Understanding the electronic structures of OOH is critical for studying device physics and further improving the performance of organic devices. This work focuses on the electronic structure, i.e., the energy level alignment, at OOHs, investigated by ultraviolet and inverse photoemission spectroscopy (UPS and IPES). The weak interaction that generally prevails at OOH interfaces leads to small interface dipoles of 0˜0.5eV. The experimental observations on the majority of OOHs studied can be semi-quantitatively predicted by the model derived from the induced density of interface states and charge neutrality level (IDIS/CNL). However, we also find that the electronic structure of interfaces between two small-band-gap semiconductors, e.g., using copper phthalocyanine (CuPc) as the donor and a tris(thieno)-hexaazatriphenylene derivative (THAP) as the acceptor, is strongly influenced by changes in the substrate work function. In these cases, the charge transfer that takes place at the interface is governed by thermodynamic equilibrium, dominating any subtle interaction due to IDIS/CNL. The impact of doping on the energy level alignment of OOHs is also studied. The charges donated by the dopant molecules transfer from the parent doped layer to the adjacent undoped layer, taking advantage of the molecular level offset, and are then spatially separated from the dopant molecules. Remote doping, based on this charge transfer mechanism, is demonstrated with the heterojunction formed between pentacene and N,N'-diphenyl-N,N'-bis(1-naphthyl)-1,1'bisphenyl-4,4'diazine (alpha-NPD) p-doped with tris[1,2-bis(trifluoromethyl) ethane-1,2-dithiolene] (Mo(tfd)3). A remotely doped pentacene transistor, based on this type of hetero-structure, exhibits increased conductivity, decreased activation energy for carrier hopping, and enhanced mobility, compared to an undoped transistor. Another featured improvement of the remotely doped transistor is that it can be reasonably switched off by placing an undoped interlayer in the structure. Our preliminary results show chemical doping technology can potentially benefit the organic thin film transistors.

Recent Advances in the Inverted Planar Structure of Perovskite Solar Cells.

PubMed

Meng, Lei; You, Jingbi; Guo, Tzung-Fang; Yang, Yang

2016-01-19

Inorganic-organic hybrid perovskite solar cells research could be traced back to 2009, and initially showed 3.8% efficiency. After 6 years of efforts, the efficiency has been pushed to 20.1%. The pace of development was much faster than that of any type of solar cell technology. In addition to high efficiency, the device fabrication is a low-cost solution process. Due to these advantages, a large number of scientists have been immersed into this promising area. In the past 6 years, much of the research on perovskite solar cells has been focused on planar and mesoporous device structures employing an n-type TiO2 layer as the bottom electron transport layer. These architectures have achieved champion device efficiencies. However, they still possess unwanted features. Mesoporous structures require a high temperature (>450 °C) sintering process for the TiO2 scaffold, which will increase the cost and also not be compatible with flexible substrates. While the planar structures based on TiO2 (regular structure) usually suffer from a large degree of J-V hysteresis. Recently, another emerging structure, referred to as an "inverted" planar device structure (i.e., p-i-n), uses p-type and n-type materials as bottom and top charge transport layers, respectively. This structure derived from organic solar cells, and the charge transport layers used in organic photovoltaics were successfully transferred into perovskite solar cells. The p-i-n structure of perovskite solar cells has shown efficiencies as high as 18%, lower temperature processing, flexibility, and, furthermore, negligible J-V hysteresis effects. In this Account, we will provide a comprehensive comparison of the mesoporous and planar structures, and also the regular and inverted of planar structures. Later, we will focus the discussion on the development of the inverted planar structure of perovskite solar cells, including film growth, band alignment, stability, and hysteresis. In the film growth part, several methods for obtaining high quality perovskite films are reviewed. In the interface engineering parts, the effect of hole transport layer on subsequent perovskite film growth and their interface band alignment, and also the effect of electron transport layers on charge transport and interface contact will be discussed. As concerns stability, the role of charge transport layers especially the top electron transport layer in the devices stability will be concluded. In the hysteresis part, possible reasons for hysteresis free in inverted planar structure are provided. At the end of this Account, future development and possible solutions to the remaining challenges facing the commercialization of perovskite solar cells are discussed.

Ordered defect compounds in CuInSe{sub 2} for photovoltaic solar cell application

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sato, K.; Katayama-Yoshida, H.

2014-02-21

Due to the complete compensation, defect complex (2V{sub Cu}+In{sub Cu}), namely two Cu vacancies and In located at Cu site, is stable in CuInSe{sub 2} (CIS). It is known that the series of ordered defect compounds (ODC) are constracted by ordering the defect complex. Based on the total energy calcalation by using the Korringa-Kohn-Rostoker coherent potential approxiamtion (KKR-CPA) method, we discuss phase separation of the CIS with the defect complexes into ODC and CIS. Since the band alignment between ODC and CIS is calculated to be type 2, effective electron-hole separation at the interface between ODC and CIS can bemore » expected. This causes the enhancement of conversion efficiency of CIS-based solar cell materials.« less

(LaTiO3)n/(LaVO3)n as a model system for unconventional charge transfer and polar metallicity

NASA Astrophysics Data System (ADS)

Weng, Yakui; Zhang, Jun-Jie; Gao, Bin; Dong, Shuai

2017-04-01

At interfaces between oxide materials, lattice and electronic reconstructions always play important roles in exotic phenomena. In this study, the density functional theory and maximally localized Wannier functions are employed to investigate the (LaTiO3)n/(LaVO3)n magnetic superlattices. The electron transfer from Ti3 + to V3 + is predicted, which violates the intuitive band alignment based on the electronic structures of LaTiO3 and LaVO3. Such unconventional charge transfer quenches the magnetism of LaTiO3 layer mostly and leads to metal-insulator transition in the n =1 superlattice when the stacking orientation is altered. In addition, the compatibility among the polar structure, ferrimagnetism, and metallicity is predicted in the n =2 superlattice.

Band alignment of semiconductors and insulators using dielectric-dependent hybrid functionals: Toward high-throughput evaluation

NASA Astrophysics Data System (ADS)

Hinuma, Yoyo; Kumagai, Yu; Tanaka, Isao; Oba, Fumiyasu

2017-02-01

The band alignment of prototypical semiconductors and insulators is investigated using first-principles calculations. A dielectric-dependent hybrid functional, where the nonlocal Fock exchange mixing is set at the reciprocal of the static electronic dielectric constant and the exchange correlation is otherwise treated as in the Perdew-Burke-Ernzerhof (PBE0) hybrid functional, is used as well as the Heyd-Scuseria-Ernzerhof (HSE06) hybrid and PBE semilocal functionals. In addition, these hybrid functionals are applied non-self-consistently to accelerate calculations. The systems considered include C and Si in the diamond structure, BN, AlP, AlAs, AlSb, GaP, GaAs, InP, ZnS, ZnSe, ZnTe, CdS, CdSe, and CdTe in the zinc-blende structure, MgO in the rocksalt structure, and GaN and ZnO in the wurtzite structure. Surface band positions with respect to the vacuum level, i.e., ionization potentials and electron affinities, and band offsets at selected zinc-blende heterointerfaces are evaluated as well as band gaps. The non-self-consistent approach speeds up hybrid functional calculations by an order of magnitude, while it is shown using HSE06 that the resultant band gaps and surface band positions are similar to the self-consistent results. The dielectric-dependent hybrid functional improves the band gaps and surface band positions of wide-gap systems over HSE06. The interfacial band offsets are predicted with a similar degree of precision. Overall, the performance of the dielectric-dependent hybrid functional is comparable to the G W0 approximation based on many-body perturbation theory in the prediction of band gaps and alignments for most systems. The present results demonstrate that the dielectric-dependent hybrid functional, particularly when applied non-self-consistently, is promising for applications to systematic calculations or high-throughput screening that demand both computational efficiency and sufficient accuracy.

Photoreflectance from GaAs and GaAs/GaAs interfaces

NASA Astrophysics Data System (ADS)

Sydor, Michael; Angelo, James; Wilson, Jerome J.; Mitchel, W. C.; Yen, M. Y.

1989-10-01

Photoreflectance from semi-insulating GaAs, and GaAs/GaAs interfaces, is discussed in terms of its behavior with temperature, doping, epilayer thickness, and laser intensity. Semi-insulating substrates show an exciton-related band-edge signal below 200 K and an impurity-related photoreflectance above 400 K. At intermediate temperatures the band-edge signal from thin GaAs epilayers contains a contribution from the epilayer-substrate interface. The interface effect depends on the epilayer's thickness, doping, and carrier mobility. The effect broadens the band-edge photoreflectance by 5-10 meV, and artifically lowers the estimates for the critical-point energy, ECP, obtained through the customary third-derivative functional fit to the data.

High Efficiency Photovoltaic and Plasmonic Devices

DTIC Science & Technology

2011-07-01

on Si or SOI substrate along with its band alignment. This elongated mesa forms a strip channel aveguide……………………………….…4 Figure 3 Radiative and...lattice matched GeSn relaxed buffer on Si or SOI substrate along with its band alignment. This elongated mesa forms a strip channel waveguide...Appl. Phys. Lett. 90, 251105 (2007). 8. R. A. Soref and C. H. Perry, J. Appl. Phys. 69, 539 (1991). 9. H. P. L. de Guevara, A. G. Rodriguez , H

Nucleon Alignment and Shape Competition at High Spin in ^180Hf

NASA Astrophysics Data System (ADS)

Tandel, U. S.; Chowdhury, P.; Tandel, S. K.; Sheppard, S.; Cline, D.; Wu, C. Y.; Carpenter, M. P.; Janssens, R. V. F.; Khoo, T. L.; Lauritsen, T.; Lister, C. J.; Seweryniak, D.; Zhu, S.

2006-10-01

In light even-N Hf isotopes (N = 96-106), the first i13/2 neutron alignment occurs at hφ< 0.3 MeV. In contrast, no alignment was observed up to ˜ 0.4 MeV in ^180,182Hf (N = 108,110) [1]. Theoretical calculations predict that oblate collective rotation becomes yrast at high spins in ^180Hf [2, 3]. In the present work, the yrast band of ^180Hf has been extended to high spins, via inelastic excitation, using a 1300 MeV ^180Hf beam incident on a thin ^232Th target. The γ rays were detected by Gammasphere, with event by event Doppler correction and Q-value selectivity provided by CHICO. The data reveal onset of the first nucleon alignment in ^180Hf at hφ ˜ 0.43 MeV, which is significantly higher than predictions (˜ 0.35 MeV). Interestingly, the γ-vibrational band is crossed by a band with apparent high moment-of-inertia at ˜ 0.25 MeV. This structure, which becomes near yrast at the highest observed spins will be discussed in the context of nucleon alignment and shape competition at high spin in ^180Hf. [1] E. Ngijoi-Yogo, Ph.D. thesis, U.Mass. Lowell (2004) [2] R.R. Hilton and H.J. Mang, Phys. Rev. Lett. 43, 1979 (1979). [3] F.R. Xu et al., Phys. Rev. C62, 014301 (2000).

Vertically aligned carbon nanofiber as nano-neuron interface for monitoring neural function

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ericson, Milton Nance; McKnight, Timothy E; Melechko, Anatoli Vasilievich

2012-01-01

Neural chips, which are capable of simultaneous, multi-site neural recording and stimulation, have been used to detect and modulate neural activity for almost 30 years. As a neural interface, neural chips provide dynamic functional information for neural decoding and neural control. By improving sensitivity and spatial resolution, nano-scale electrodes may revolutionize neural detection and modulation at cellular and molecular levels as nano-neuron interfaces. We developed a carbon-nanofiber neural chip with lithographically defined arrays of vertically aligned carbon nanofiber electrodes and demonstrated its capability of both stimulating and monitoring electrophysiological signals from brain tissues in vitro and monitoring dynamic information ofmore » neuroplasticity. This novel nano-neuron interface can potentially serve as a precise, informative, biocompatible, and dual-mode neural interface for monitoring of both neuroelectrical and neurochemical activity at the single cell level and even inside the cell.« less

Liquid crystal interfaces: Experiments, simulations and biosensors

NASA Astrophysics Data System (ADS)

Popov, Piotr

Interfacial phenomena are ubiquitous and extremely important in various aspects of biological and industrial processes. For example, many liquid crystal applications start by alignment with a surface. The underlying mechanisms of the molecular organization of liquid crystals at an interface are still under intensive study and continue to be important to the display industry in order to develop better and/or new display technology. My dissertation research has been devoted to studying how complex liquid crystals can be guided to organize at an interface, and to using my findings to develop practical applications. Specifically, I have been working on developing biosensors using liquid-crystal/surfactant/lipid/protein interactions as well as the alignment of low-symmetry liquid crystals for potential new display and optomechanical applications. The biotechnology industry needs better ways of sensing biomaterials and identifying various nanoscale events at biological interfaces and in aqueous solutions. Sensors in which the recognition material is a liquid crystal naturally connects the existing knowledge and experience of the display and biotechnology industries together with surface and soft matter sciences. This dissertation thus mainly focuses on the delicate phenomena that happen at liquid interfaces. In the introduction, I start by defining the interface and discuss its structure and the relevant interfacial forces. I then introduce the general characteristics of biosensors and, in particular, describe the design of biosensors that employ liquid crystal/aqueous solution interfaces. I further describe the basic properties of liquid crystal materials that are relevant for liquid crystal-based biosensing applications. In CHAPTER 2, I describe the simulation methods and experimental techniques used in this dissertation. In CHAPTER 3 and CHAPTER 4, I present my computer simulation work. CHAPTER 3 presents insight of how liquid crystal molecules are aligned by hydrocarbon surfaces at the atomic level. I show that the vertical alignment of a rod-like liquid crystal molecule first requires its insertion into the alignment layer. In CHAPTER 4, I investigate the Brownian behavior of a tracer molecule at an oil/water interface and explain the experimentally-observed anomaly of its increased mobility. Following my molecular dynamics simulation studies of liquid interfaces, I continue my work in CHAPTER 5 with experimental research. I employ the high sensitivity of liquid crystal alignment to the presence of amphiphiles adsorbed to the liquid crystal surface from water for potential biosensor applications. I propose a more accurate method of sensing using circular polarization and spectrophotometry. In CHAPTER 6, I investigate if cholesteric and smectic liquid crystals can potentially offer new modes of biosensing. In CHAPTER 7, I describe preliminary results toward constructing a liquid crystal biosensor platform with capabilities of specific sensitivity using proteins and antibodies. Finally in CHAPTER 8, I summarize the findings of my studies and research and suggest possible future experiments to further advance our knowledge in interfacial science for future applications.

Control of Ge1-x-ySixSny layer lattice constant for energy band alignment in Ge1-xSnx/Ge1-x-ySixSny heterostructures

NASA Astrophysics Data System (ADS)

Fukuda, Masahiro; Watanabe, Kazuhiro; Sakashita, Mitsuo; Kurosawa, Masashi; Nakatsuka, Osamu; Zaima, Shigeaki

2017-10-01

The energy band alignment of Ge1-xSnx/Ge1-x-ySixSny heterostructures was investigated, and control of the valence band offset at the Ge1-xSnx/Ge1-x-ySixSny heterointerface was achieved by controlling the Si and Sn contents in the Ge1-x-ySixSny layer. The valence band offset in the Ge0.902Sn0.098/Ge0.41Si0.50Sn0.09 heterostructure was evaluated to be as high as 330 meV, and its conduction band offset was estimated to be 150 meV by considering the energy bandgap calculated from the theoretical prediction. In addition, the formation of the strain-relaxed Ge1-x-ySixSny layer was examined and the crystalline structure was characterized. The epitaxial growth of a strain-relaxed Ge0.64Si0.21Sn0.15 layer with the degree of strain relaxation of 55% was examined using a virtual Ge substrate. Moreover, enhancement of the strain relaxation was demonstrated by post-deposition annealing, where a degree of strain relaxation of 70% was achieved after annealing at 400 °C. These results indicate the possibility for enhancing the indirect-direct crossover with a strained and high-Sn-content Ge1-xSnx layer on a strain-relaxed Ge1-x-ySixSny layer, realizing preferable carrier confinement by type-I energy band alignment with high conduction and valence band offsets.

Shuttle Ku-band and S-band communications implementations study

NASA Technical Reports Server (NTRS)

Huth, G. K.; Nessibou, T.; Nilsen, P. W.; Simon, M. K.; Weber, C. L.

1979-01-01

The interfaces between the Ku-band system and the TDRSS, between the S-band system and the TDRSS, GSTDN and SGLS networks, and between the S-band payload communication equipment and the other Orbiter avionic equipment were investigated. The principal activities reported are: (1) performance analysis of the payload narrowband bent-pipe through the Ku-band communication system; (2) performance evaluation of the TDRSS user constraints placed on the S-band and Ku-band communication systems; (3) assessment of the shuttle-unique S-band TDRSS ground station false lock susceptibility; (4) development of procedure to make S-band antenna measurements during orbital flight; (5) development of procedure to make RFI measurements during orbital flight to assess the performance degradation to the TDRSS S-band communication link; and (6) analysis of the payload interface integration problem areas.

Band alignment of rutile and anatase TiO2

NASA Astrophysics Data System (ADS)

Scanlon, David O.; Dunnill, Charles W.; Buckeridge, John; Shevlin, Stephen A.; Logsdail, Andrew J.; Woodley, Scott M.; Catlow, C. Richard A.; Powell, Michael. J.; Palgrave, Robert G.; Parkin, Ivan P.; Watson, Graeme W.; Keal, Thomas W.; Sherwood, Paul; Walsh, Aron; Sokol, Alexey A.

2013-09-01

The most widely used oxide for photocatalytic applications owing to its low cost and high activity is TiO2. The discovery of the photolysis of water on the surface of TiO2 in 1972 launched four decades of intensive research into the underlying chemical and physical processes involved. Despite much collected evidence, a thoroughly convincing explanation of why mixed-phase samples of anatase and rutile outperform the individual polymorphs has remained elusive. One long-standing controversy is the energetic alignment of the band edges of the rutile and anatase polymorphs of TiO2 (ref. ). We demonstrate, through a combination of state-of-the-art materials simulation techniques and X-ray photoemission experiments, that a type-II, staggered, band alignment of ~ 0.4 eV exists between anatase and rutile with anatase possessing the higher electron affinity, or work function. Our results help to explain the robust separation of photoexcited charge carriers between the two phases and highlight a route to improved photocatalysts.

Landsat 8 operational land imager on-orbit geometric calibration and performance

USGS Publications Warehouse

Storey, James C.; Choate, Michael J.; Lee, Kenton

2014-01-01

The Landsat 8 spacecraft was launched on 11 February 2013 carrying the Operational Land Imager (OLI) payload for moderate resolution imaging in the visible, near infrared (NIR), and short-wave infrared (SWIR) spectral bands. During the 90-day commissioning period following launch, several on-orbit geometric calibration activities were performed to refine the prelaunch calibration parameters. The results of these calibration activities were subsequently used to measure geometric performance characteristics in order to verify the OLI geometric requirements. Three types of geometric calibrations were performed including: (1) updating the OLI-to-spacecraft alignment knowledge; (2) refining the alignment of the sub-images from the multiple OLI sensor chips; and (3) refining the alignment of the OLI spectral bands. The aspects of geometric performance that were measured and verified included: (1) geolocation accuracy with terrain correction, but without ground control (L1Gt); (2) Level 1 product accuracy with terrain correction and ground control (L1T); (3) band-to-band registration accuracy; and (4) multi-temporal image-to-image registration accuracy. Using the results of the on-orbit calibration update, all aspects of geometric performance were shown to meet or exceed system requirements.

Effect of the structure distortion on the high photocatalytic performance of C60/g-C3N4 composite

NASA Astrophysics Data System (ADS)

Ma, Xiaojuan; Li, Xinru; Li, Mengmeng; Ma, Xiangchao; Yu, Lin; Dai, Ying

2017-08-01

C60/g-C3N4 composite was reported experimentally to be of high photocatalytic activity in degrading organics. To investigate the underlying mechanism of high photocatalytic performance, the structural and electronic properties of g-C3N4 monolayers with adsorbing and removing fullerene C60 are studied by means of density functional theory calculations. After 25 possible configurations examination, it is found that C60 prefers to stay upon the ;junction nitrogen; with the carbon atom of fullerene being nearest to monolayers. Correspondingly, a type-I band alignment appears. Our results further demonstrate that the adsorption of C60 can lead to an irreversible structure distortion for g-C3N4 from flat to wrinkle, which plays a crucial role in improving photocatalytic performance other than the separation of carriers at interface due to the formation of type-II heterojunctions as previous report. Compared to flat one, the light absorption of wrinkled structure shows augmented, the valence band maximum shifts towards lower position along with a stronger photo-oxidation capability. Interestingly, the results indicate that the energy, light absorption and band edge all have a particular relationship with wrinkle degree. The work presented here can be helpful to understand the mechanism behind the better photocatalytic performance for C60 modified g-C3N4.

Engineering Interface Structure to Improve Efficiency and Stability of Organometal Halide Perovskite Solar Cells.

PubMed

Qiu, Longbin; Ono, Luis K; Jiang, Yan; Leyden, Matthew R; Raga, Sonia R; Wang, Shenghao; Qi, Yabing

2018-01-18

The rapid rise of power conversion efficiency (PCE) of low cost organometal halide perovskite solar cells suggests that these cells are a promising alternative to conventional photovoltaic technology. However, anomalous hysteresis and unsatisfactory stability hinder the industrialization of perovskite solar cells. Interface engineering is of importance for the fabrication of highly stable and hysteresis free perovskite solar cells. Here we report that a surface modification of the widely used TiO 2 compact layer can give insight into interface interaction in perovskite solar cells. A highest PCE of 18.5% is obtained using anatase TiO 2 , but the device is not stable and degrades rapidly. With an amorphous TiO 2 compact layer, the devices show a prolonged lifetime but a lower PCE and more pronounced hysteresis. To achieve a high PCE and long lifetime simultaneously, an insulating polymer interface layer is deposited on top of TiO 2 . Three polymers, each with a different functional group (hydroxyl, amino, or aromatic group), are investigated to further understand the relation of interface structure and device PCE as well as stability. We show that it is necessary to consider not only the band alignment at the interface, but also interface chemical interactions between the thin interface layer and the perovskite film. The hydroxyl and amino groups interact with CH 3 NH 3 PbI 3 leading to poor PCEs. In contrast, deposition of a thin layer of polymer consisting of an aromatic group to prevent the direct contact of TiO 2 and CH 3 NH 3 PbI 3 can significantly enhance the device stability, while the same time maintaining a high PCE. The fact that a polymer interface layer on top of TiO 2 can enhance device stability, strongly suggests that the interface interaction between TiO 2 and CH 3 NH 3 PbI 3 plays a crucial role. Our work highlights the importance of interface structure and paves the way for further optimization of PCEs and stability of perovskite solar cells.

Strain Dependent Electronic Structure and Band Offset Tuning at Heterointerfaces of ASnO3 (A=Ca, Sr, and Ba) and SrTiO3

PubMed Central

Baniecki, John D.; Yamazaki, Takashi; Ricinschi, Dan; Van Overmeere, Quentin; Aso, Hiroyuki; Miyata, Yusuke; Yamada, Hiroaki; Fujimura, Norifumi; Maran, Ronald; Anazawa, Toshihisa; Valanoor, Nagarajan; Imanaka, Yoshihiko

2017-01-01

The valence band (VB) electronic structure and VB alignments at heterointerfaces of strained epitaxial stannate ASnO3 (A=Ca, Sr, and Ba) thin films are characterized using in situ X-ray and ultraviolet photoelectron spectroscopies, with band gaps evaluated using spectroscopic ellipsometry. Scanning transmission electron microscopy with geometric phase analysis is used to resolve strain at atomic resolution. The VB electronic structure is strain state dependent in a manner that correlated with a directional change in Sn-O bond lengths with strain. However, VB offsets are found not to vary significantly with strain, which resulted in ascribing most of the difference in band alignment, due to a change in the band gaps with strain, to the conduction band edge. Our results reveal significant strain tuning of conduction band offsets using epitaxial buffer layers, with strain-induced offset differences as large as 0.6 eV possible for SrSnO3. Such large conduction band offset tunability through elastic strain control may provide a pathway to minimize the loss of charge confinement in 2-dimensional electron gases and enhance the performance of photoelectrochemical stannate-based devices. PMID:28195149

Performance interface document for the S-band diplexer for space users of NASA networks

NASA Technical Reports Server (NTRS)

Line, L. G.

1985-01-01

This report discusses the test results and interfacing information of the S-band diplexer development program supported by RTOP 310 funding. The program was implemented to reduce the S-band transponder noise figure by minimizing the receive channel insertion loss and to also provide Space Transportation System (STS) compatibility by providing 70-db rejection up to 16 GHz in the receive channel. This compatibility includes rejection of signals from the Shuttle S-band Data Link, the K-band Data Link, and the K-band Rendezvous Radar. The first of many projects to benefit from this accomplishment was the Earth Radiation Budget Satellite (ERBS).

Band Offsets at the Interface between Crystalline and Amorphous Silicon from First Principles

NASA Astrophysics Data System (ADS)

Jarolimek, K.; Hazrati, E.; de Groot, R. A.; de Wijs, G. A.

2017-07-01

The band offsets between crystalline and hydrogenated amorphous silicon (a -Si ∶H ) are key parameters governing the charge transport in modern silicon heterojunction solar cells. They are an important input for macroscopic simulators that are used to further optimize the solar cell. Past experimental studies, using x-ray photoelectron spectroscopy (XPS) and capacitance-voltage measurements, have yielded conflicting results on the band offset. Here, we present a computational study on the band offsets. It is based on atomistic models and density-functional theory (DFT). The amorphous part of the interface is obtained by relatively long DFT first-principles molecular-dynamics runs at an elevated temperature on 30 statistically independent samples. In order to obtain a realistic conduction-band position the electronic structure of the interface is calculated with a hybrid functional. We find a slight asymmetry in the band offsets, where the offset in the valence band (0.29 eV) is larger than in the conduction band (0.17 eV). Our results are in agreement with the latest XPS measurements that report a valence-band offset of 0.3 eV [M. Liebhaber et al., Appl. Phys. Lett. 106, 031601 (2015), 10.1063/1.4906195].

Morphologies of omega band auroras

NASA Astrophysics Data System (ADS)

Sato, Natsuo; Yukimatu, Akira Sessai; Tanaka, Yoshimasa; Hori, Tomoaki

2017-08-01

We examined the morphological signatures of 315 omega band aurora events observed using the Time History of Events and Macroscale Interactions during Substorm ground-based all-sky imager network over a period of 8 years. We find that omega bands can be classified into the following three subtypes: (1) classical (O-type) omega bands, (2) torch or tongue (T-type) omega bands, and (3) combinations of classical and torch or tongue (O/T-type) omega bands. The statistical results show that T-type bands occur the most frequently (45%), followed by O/T-type bands (35%) and O-type bands (18%). We also examined the morphologies of the omega bands during their formation, from the growth period to the declining period through the maximum period. Interestingly, the omega bands are not stable, but rather exhibit dynamic changes in shape, intensity, and motion. They grow from small-scale bumps (seeds) at the poleward boundary of preexisting east-west-aligned auroras, rather than via the rotation or shear motion of preexisting east-west-aligned auroras, and do not exhibit any shear motion during the periods of auroral activity growth. Furthermore, the auroral luminosity is observed to increase during the declining period, and the total time from the start of the growth period to the end of the declining period is found to be about 20 min. Such dynamical signatures may be important in determining the mechanism responsible for omega band formation.

DNAAlignEditor: DNA alignment editor tool

PubMed Central

Sanchez-Villeda, Hector; Schroeder, Steven; Flint-Garcia, Sherry; Guill, Katherine E; Yamasaki, Masanori; McMullen, Michael D

2008-01-01

Background With advances in DNA re-sequencing methods and Next-Generation parallel sequencing approaches, there has been a large increase in genomic efforts to define and analyze the sequence variability present among individuals within a species. For very polymorphic species such as maize, this has lead to a need for intuitive, user-friendly software that aids the biologist, often with naïve programming capability, in tracking, editing, displaying, and exporting multiple individual sequence alignments. To fill this need we have developed a novel DNA alignment editor. Results We have generated a nucleotide sequence alignment editor (DNAAlignEditor) that provides an intuitive, user-friendly interface for manual editing of multiple sequence alignments with functions for input, editing, and output of sequence alignments. The color-coding of nucleotide identity and the display of associated quality score aids in the manual alignment editing process. DNAAlignEditor works as a client/server tool having two main components: a relational database that collects the processed alignments and a user interface connected to database through universal data access connectivity drivers. DNAAlignEditor can be used either as a stand-alone application or as a network application with multiple users concurrently connected. Conclusion We anticipate that this software will be of general interest to biologists and population genetics in editing DNA sequence alignments and analyzing natural sequence variation regardless of species, and will be particularly useful for manual alignment editing of sequences in species with high levels of polymorphism. PMID:18366684

Oxygen-induced defects at the lead halide perovskite/graphene oxide interfaces

DOE PAGES

Acik, Muge; Park, In Kee; Koritala, Rachel E.; ...

2017-12-21

Here, graphene oxide or its reduced derivative (GO/RGO) replace metal oxides in perovskite photovoltaics to achieve energy band alignment for minimization of the energy barriers at the film interfaces allowing efficient charge transport, and eliminate stability issues. However, the power conversion efficiencies fall in a wide range (~0.6–18%). Therefore, the perovskite growth and nucleation on GO/RGO require fundamental understanding to improve device function for controlled fabrication, which remain a major challenge. We analyze the surface morphology and crystallization of the lead halide perovskites (MAPbX 3) at 20–300 °C on GO using X-ray diffraction and photoelectron spectroscopy. To determine defect mechanismsmore » and their composition, we perform in situ transmission infrared and micro Raman spectroscopy, and the cross-sectional scanning microscopy that captures interfacial imperfections with the oxygen defects. We demonstrate the oxygen-induced defects at the MAPbX 3/GO interfaces that initiate at room temperature, and occur through the nucleophilic substitution reactions. Unexpectedly, structural defects nucleate in GO forming chemically reduced GO, and modify the surface morphology that yield a poor perovskite growth. Our theoretical studies also reveal that energetically favorable, exothermic reactions between the halides of the perovskite precursors and the oxygen groups of GO generate acidic reaction by-products ( i.e. HX), that confirm the formation of oxygen-induced defects.« less

Vertical nanowire heterojunction devices based on a clean Si/Ge interface.

PubMed

Chen, Lin; Fung, Wayne Y; Lu, Wei

2013-01-01

Different vertical nanowire heterojunction devices were fabricated and tested based on vertical Ge nanowires grown epitaxially at low temperatures on (111) Si substrates with a sharp and clean Si/Ge interface. The nearly ideal Si/Ge heterojuctions with controlled and abrupt doping profiles were verified through material analysis and electrical characterizations. In the nSi/pGe heterojunction diode, an ideality factor of 1.16, subpicoampere reverse saturation current, and rectifying ratio of 10(6) were obtained, while the n+Si/p+Ge structure leads to Esaki tunnel diodes with a high peak tunneling current of 4.57 kA/cm(2) and negative differential resistance at room temperature. The large valence band discontinuity between the Ge and Si in the nanowire heterojunctions was further verified in the p+Si/pGe structure, which shows a rectifying behavior instead of an Ohmic contact and raises an important issue in making Ohmic contacts to heterogeneously integrated materials. A raised Si/Ge structure was further developed using a self-aligned etch process, allowing greater freedom in device design for applications such as the tunneling field-effect transistor (TFET). All measurement data can be well-explained and fitted with theoretical models with known bulk properties, suggesting that the Si/Ge nanowire system offers a very clean heterojunction interface with low defect density, and holds great potential as a platform for future high-density and high-performance electronics.

Oxygen-induced defects at the lead halide perovskite/graphene oxide interfaces

DOE Office of Scientific and Technical Information (OSTI.GOV)

Acik, Muge; Park, In Kee; Koritala, Rachel E.

Here, graphene oxide or its reduced derivative (GO/RGO) replace metal oxides in perovskite photovoltaics to achieve energy band alignment for minimization of the energy barriers at the film interfaces allowing efficient charge transport, and eliminate stability issues. However, the power conversion efficiencies fall in a wide range (~0.6–18%). Therefore, the perovskite growth and nucleation on GO/RGO require fundamental understanding to improve device function for controlled fabrication, which remain a major challenge. We analyze the surface morphology and crystallization of the lead halide perovskites (MAPbX 3) at 20–300 °C on GO using X-ray diffraction and photoelectron spectroscopy. To determine defect mechanismsmore » and their composition, we perform in situ transmission infrared and micro Raman spectroscopy, and the cross-sectional scanning microscopy that captures interfacial imperfections with the oxygen defects. We demonstrate the oxygen-induced defects at the MAPbX 3/GO interfaces that initiate at room temperature, and occur through the nucleophilic substitution reactions. Unexpectedly, structural defects nucleate in GO forming chemically reduced GO, and modify the surface morphology that yield a poor perovskite growth. Our theoretical studies also reveal that energetically favorable, exothermic reactions between the halides of the perovskite precursors and the oxygen groups of GO generate acidic reaction by-products ( i.e. HX), that confirm the formation of oxygen-induced defects.« less

Effect of Gold on the Microstructural Evolution and Integrity of a Sintered Silver Joint

DOE PAGES

Muralidharan, Govindarajan; Leonard, Donovan N.; Meyer, Harry M.

2017-01-05

There is a need for next-generation, high-performance power electronic packages and systems employing wide band gap devices to operate at high temperatures in automotive and electric grid applications. Sintered silver joints are currently being evaluated as an alternative to Pb-free solder joints. Of particular interest is the development of joints based on silver paste consisting of nanoscale or micron scale particles that can be processed without the application of an external pressure. Microstructural evolution at the interface of a pressureless sintered silver joint formed between a SiC die with a Ti/Ni/Au metallization and an Active Metal Brazed substrate with Agmore » metallization at 250 °C was evaluated using Scanning Electron Microscopy, X-ray microanalysis, and X-ray Photo Electron Spectroscopy. Results from Focused Ion Beam cross-sections show that during sintering, the pores in the sintered region close to the Au layer tend to be smaller and are oriented predominantly with their longer dimension oriented parallel to the interface. With further densification, this results in the alignment of small pores parallel to the interface, creating a path for easy crack propagation. Lastly, X-ray microchemical analyses results confirm interdiffusion between Au and Ag and that a region with poor mechanical strength is formed at the edge of this region of interdiffusion.« less

Energy-level alignment at organic heterointerfaces

PubMed Central

Oehzelt, Martin; Akaike, Kouki; Koch, Norbert; Heimel, Georg

2015-01-01

Today’s champion organic (opto-)electronic devices comprise an ever-increasing number of different organic-semiconductor layers. The functionality of these complex heterostructures largely derives from the relative alignment of the frontier molecular-orbital energies in each layer with respect to those in all others. Despite the technological relevance of the energy-level alignment at organic heterointerfaces, and despite continued scientific interest, a reliable model that can quantitatively predict the full range of phenomena observed at such interfaces is notably absent. We identify the limitations of previous attempts to formulate such a model and highlight inconsistencies in the interpretation of the experimental data they were based on. We then develop a theoretical framework, which we demonstrate to accurately reproduce experiment. Applying this theory, a comprehensive overview of all possible energy-level alignment scenarios that can be encountered at organic heterojunctions is finally given. These results will help focus future efforts on developing functional organic interfaces for superior device performance. PMID:26702447

Al{sub 2}O{sub 3}/GeO{sub x} gate stack on germanium substrate fabricated by in situ cycling ozone oxidation method

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Xu; Zeng, Zhen-Hua; Microwave Device and IC Department, Institute of Microelectronics of Chinese Academy of Sciences, Beijing 100029

2014-09-01

Al{sub 2}O{sub 3}/GeO{sub x}/Ge gate stack fabricated by an in situ cycling ozone oxidation (COO) method in the atomic layer deposition (ALD) system at low temperature is systematically investigated. Excellent electrical characteristics such as minimum interface trap density as low as 1.9 × 10{sup 11 }cm{sup −2 }eV{sup −1} have been obtained by COO treatment. The impact of COO treatment against the band alignment of Al{sub 2}O{sub 3} with respect to Ge is studied by x-ray photoelectron spectroscopy (XPS) and spectroscopic ellipsometry (SE). Based on both XPS and SE studies, the origin of gate leakage in the ALD-Al{sub 2}O{sub 3} is attributed to themore » sub-gap states, which may be correlated to the OH-related groups in Al{sub 2}O{sub 3} network. It is demonstrated that the COO method is effective in repairing the OH-related defects in high-k dielectrics as well as forming superior high-k/Ge interface for high performance Ge MOS devices.« less

Vertically Aligned and Continuous Nanoscale Ceramic-Polymer Interfaces in Composite Solid Polymer Electrolytes for Enhanced Ionic Conductivity.

PubMed

Zhang, Xiaokun; Xie, Jin; Shi, Feifei; Lin, Dingchang; Liu, Yayuan; Liu, Wei; Pei, Allen; Gong, Yongji; Wang, Hongxia; Liu, Kai; Xiang, Yong; Cui, Yi

2018-06-13

Among all solid electrolytes, composite solid polymer electrolytes, comprised of polymer matrix and ceramic fillers, garner great interest due to the enhancement of ionic conductivity and mechanical properties derived from ceramic-polymer interactions. Here, we report a composite electrolyte with densely packed, vertically aligned, and continuous nanoscale ceramic-polymer interfaces, using surface-modified anodized aluminum oxide as the ceramic scaffold and poly(ethylene oxide) as the polymer matrix. The fast Li + transport along the ceramic-polymer interfaces was proven experimentally for the first time, and an interfacial ionic conductivity higher than 10 -3 S/cm at 0 °C was predicted. The presented composite solid electrolyte achieved an ionic conductivity as high as 5.82 × 10 -4 S/cm at the electrode level. The vertically aligned interfacial structure in the composite electrolytes enables the viable application of the composite solid electrolyte with superior ionic conductivity and high hardness, allowing Li-Li cells to be cycled at a small polarization without Li dendrite penetration.

Earth Observatory Satellite system definition study. Report 2: Instrument constraints and interfaces

NASA Technical Reports Server (NTRS)

1974-01-01

The instrument constraints and interface specifications for the Earth Observatory Satellite (EOS) are discussed. The Land Use Classification Mission using a 7 band Thematic Mapper and a 4 band High Resolution Pointable Imager is stressed. The mission and performance of the instruments were reviewed and expanded to reflect the instrument as a part of the total remote sensing system. A preliminary EOS interface handbook is provided to describe the mission and system, to specify the spacecraft interfaces to potential instrument contractors, and to describe the instrument interface data required by the system integration contractor.

Internal Photoemission at Interfaces of ALD TaSiOx Insulating Layers Deposited on Si, InP and In0.53Ga0.47As

NASA Astrophysics Data System (ADS)

Y Chou, H.; Afanas'ev, V. V.; Thoan, N. H.; Adelmann, C.; Lin, H. C.; Houssa, M.; Stesmans, A.

2012-10-01

Electrical analysis of interfaces of (100)Si, (100)InP, and (100)In0.53Ga0.47As with TaSiOx (Ta/Si≈1) films atomic-layer deposited using SiCl4, TaCl5, and H2O precursors suggests Ta silicate as a good insulating and surface passivating layer on all three semiconductors. However, when a positive voltage is applied to the top metal electrode in a metal/ TaSiOx /semiconductor configuration, considerable hysteresis of the capacitance-voltage curves, both at 300 and 77 K, is universally observed indicating electron injection and trapping in the insulator. To shed some light on the origin of this charge instability, we analyzed interface band alignment of the studied interfaces using the spectroscopies of internal photoemission and photoconductivity measurements. The latter reveals that independently of the semiconductor substrate material, TaSiOx layers exhibit a bandgap of only 4.5±0.1 eV, typical for a Ta2O5 network. The density of electron states associated with this narrow-gap network may account for the enhanced electron injection and trapping. Furthermore, while a sufficiently high energy barrier for electrons between Si and TaSiOx (3.1±0.1 eV) is found, much lower IPE thresholds are encountered at the (100)InP/TaSiOx and (100) In0.53Ga0.47As/TaSiOx interfaces, i.e., 2.4 and 2.0 eV, respectively. The lower barrier may be related by the formation of narrow-gap In-rich interlayers between AIIIBV semiconductors and TaSiOx.

First-principles investigation of band offsets and dielectric properties of Silicon-Silicon Nitride interfaces

NASA Astrophysics Data System (ADS)

Pham, Tuan Anh; Li, Tianshu; Gygi, Francois; Galli, Giulia

2011-03-01

Silicon Nitride (Si3N4) is a possible candidate material to replace or be alloyed with SiO2 to form high-K dielectric films on Si substrates, so as to help prevent leakage currents in modern CMOS transistors. Building on our previous work on dielectric properties of crystalline and amorphous Si3N4 slabs, we present an analysis of the band offsets and dielectric properties of crystalline-Si/amorphous Si3N4 interfaces based on first principles calculations. We discuss shortcomings of the conventional bulk-plus line up approach in band offset calculations for systems with an amorphous component, and we present the results of band offsets obtained from calculations of local density of states. Finally, we describe the role of bonding configurations in determining band edges and dielectric constants at the interface. We acknowledge financial support from Intel Corporation.

Coverage-Dependent Anchoring of 4,4'-Biphenyl Dicarboxylic Acid to CoO(111) Thin Films.

PubMed

Mohr, Susanne; Schmitt, Tobias; Döpper, Tibor; Xiang, Feifei; Schwarz, Matthias; Görling, Andreas; Schneider, M Alexander; Libuda, Jörg

2017-05-02

We investigated the adsorption behavior of 4,4'-biphenhyl dicarboxylic acid (BDA) on well-ordered CoO(111) films grown on Ir(100) as a function of coverage and temperature using time-resolved and temperature-programmed infrared reflection absorption spectroscopy (TR-IRAS, TP-IRAS) in combination with density functional theory (DFT) and scanning tunneling microscopy (STM) under ultrahigh vacuum (UHV) conditions. To compare the binding behavior of BDA as a function of the oxide film thickness, three different CoO(111) film thicknesses were explored: films of about 20 bilayers (BLs) (approximately 5 nm), 2 BLs, and 1 BL. The two carboxylic acid groups of BDA offer two potential anchoring points to the oxide surface. At 150 K, intact BDA adsorbs on 20 BL thick oxide films in planar geometry with the phenyl rings aligned parallel to the surface. With decreasing oxide film thickness, we observe an increasing tendency for deprotonation and the formation of flat-lying BDA molecules anchored as dicarboxylates. After saturation of the first monolayer, intact BDA multilayers grow with molecules aligned parallel to the surface. The BDA multilayer desorbs at around 360 K. Completely different growth behavior is observed if BDA is deposited above the multilayer desorption temperature. Initially, doubly deprotonated dicarboxylates are formed by adopting a flat-lying orientation. With increasing exposure, however, the adsorbate layer transforms into upright standing monocarboxylates. A sharp OH stretching band (3584 cm -1 ) and a blue-shifted CO stretching band (1759 cm -1 ) indicate weakly interacting apical carboxylic acid groups at the vacuum interface. The anchored monocarboxylate phase slowly desorbs in a temperature range of up to 470 K. At higher temperature, a flat-lying doubly deprotonated BDA is formed, which desorbs and decomposes in a temperature range of up to 600 K.

Towards band structure and band offset engineering of monolayer Mo(1-x)W(x)S2 via Strain

NASA Astrophysics Data System (ADS)

Kim, Joon-Seok; Ahmad, Rafia; Pandey, Tribhuwan; Rai, Amritesh; Feng, Simin; Yang, Jing; Lin, Zhong; Terrones, Mauricio; Banerjee, Sanjay K.; Singh, Abhishek K.; Akinwande, Deji; Lin, Jung-Fu

2018-01-01

Semiconducting transition metal dichalcogenides (TMDs) demonstrate a wide range of optoelectronic properties due to their diverse elemental compositions, and are promising candidates for next-generation optoelectronics and energy harvesting devices. However, effective band offset engineering is required to implement practical structures with desirable functionalities. Here, we explore the pressure-induced band structure evolution of monolayer WS2 and Mo0.5W0.5S2 using hydrostatic compressive strain applied in a diamond anvil cell (DAC) apparatus and theoretical calculations, in order to study the modulation of band structure and explore the possibility of band alignment engineering through different compositions. Higher W composition in Mo(1-x)W(x)S2 contributes to a greater pressure-sensitivity of direct band gap opening, with a maximum value of 54 meV GPa-1 in WS2. Interestingly, while the conduction band minima (CBMs) remains largely unchanged after the rapid gap increase, valence band maxima (VBMs) significantly rise above the initial values. It is suggested that the pressure- and composition-engineering could introduce a wide variety of band alignments including type I, type II, and type III heterojunctions, and allow to construct precise structures with desirable functionalities. No structural transition is observed during the pressure experiments, implying the pressure could provide selective modulation of band offset.

Service Learning for Engaged Work-Based Learning. Strategies for Transformative Change

ERIC Educational Resources Information Center

Hoffman, D.; Spada, K.; Fox, H. L.

2016-01-01

All 16 Wisconsin Technical College System (WTCS) colleges are committed to creating Intentional Networks Transforming Effective and Rigorous Facilitation of Assessment, Collaboration, and Education (INTERFACE). INTERFACE received a Round Three TAACCCT grant from the U.S. Department of Labor. INTERFACE is a strategic alignment between colleges,…

Two-dimensional n -InSe/p -GeSe(SnS) van der Waals heterojunctions: High carrier mobility and broadband performance

NASA Astrophysics Data System (ADS)

Xia, Cong-xin; Du, Juan; Huang, Xiao-wei; Xiao, Wen-bo; Xiong, Wen-qi; Wang, Tian-xing; Wei, Zhong-ming; Jia, Yu; Shi, Jun-jie; Li, Jing-bo

2018-03-01

Recently, constructing van der Waals (vdW) heterojunctions by stacking different two-dimensional (2D) materials has been considered to be effective strategy to obtain the desired properties. Here, through first-principles calculations, we find theoretically that the 2D n -InSe/p -GeSe(SnS) vdW heterojunctions are the direct-band-gap semiconductor with typical type-II band alignment, facilitating the effective separation of photogenerated electron and hole pairs. Moreover, they possess the high optical absorption strength (˜105 ), broad spectrum width, and excellent carrier mobility (˜103c m2V-1s-1 ). Interestingly, under the influences of the interlayer coupling and external electric field, the characteristics of type-II band alignment is robust, while the band-gap values and band offset are tunable. These results indicate that 2D n -InSe/p -GeSe(SnS) heterojunctions possess excellent optoelectronic and transport properties, and thus can become good candidates for next-generation optoelectronic nanodevices.

Electronic structure and p-type doping of ZnSnN2

NASA Astrophysics Data System (ADS)

Wang, Tianshi; Janotti, Anderson; Ni, Chaoying

ZnSnN2 is a promising solar-cell absorber material composed of earth abundant elements. Little is known about doping, defects, and how the valence and conduction bands in this material align with the bands in other semiconductors. Using density functional theory with the the Heyd-Scuseria-Ernzerhof hybrid functional (HSE06), we investigate the electronic structure of ZnSnN2, its band alignment to other semiconductors, such as GaN and ZnO, the possibility of p-type doping, and the possible causes of the observed unintentional n-type conductivity. We find that the position of the valence-band maximum of ZnSnN2 is 0.55 eV higher than that of GaN, yet the conduction-band minimum is close to that in ZnO. As possible p-type dopants, we explore Li, Na, and K substituting on the Zn site. Finally, we discuss the cause of unintentional n-type conductivity by analyzing the position of the conduction-band minimum with respect to that of GaN and ZnO.

Integrated filter and detector array for spectral imaging

NASA Technical Reports Server (NTRS)

Labaw, Clayton C. (Inventor)

1992-01-01

A spectral imaging system having an integrated filter and photodetector array is disclosed. The filter has narrow transmission bands which vary in frequency along the photodetector array. The frequency variation of the transmission bands is matched to, and aligned with, the frequency variation of a received spectral image. The filter is deposited directly on the photodetector array by a low temperature deposition process. By depositing the filter directly on the photodetector array, permanent alignment is achieved for all temperatures, spectral crosstalk is substantially eliminated, and a high signal to noise ratio is achieved.

Use of a W-band polarimeter to measure microphysical characteristics of clouds

NASA Astrophysics Data System (ADS)

Galloway, John Charles

1997-08-01

This dissertation presents W-Band measurements of the copolar correlation co-efficient and Doppler spectrum taken from the University of Wyoming King Air research airplane. These measurements demonstrate the utility of making W-Band polarimetric and Doppler spectrum measurements from an airborne platform in investigations of cloud microphysical properties. Comparison of copolar correlation coefficient measurements with aircraft in situ probe measurements verifies that polarimetric measurements indicate phase transitions, and hydrometeor alignment in ice clouds. Melting layers in clouds were measured by the W-Band system on board the King Air during 1992 and 1994. Both measurements established the use of the linear depolarization ratio, LDR, to locate the melting layer using an airborne W-Band system. The measurement during 1994 allowed direct comparison of the magnitude of the copolar correlation coefficient with the values of LDR. The relation between the measurements corresponds with a predicted relationship between the two parameters for observation of particles exhibiting isotropy in the plane of polarization. Measurements of needle crystals at horizontal and vertical incidence provided further evidence that the copolar correlation coefficient values agreed with the expected response from hydrometeors possessing a preferred alignment for the side looking case, and hydrometeors without a preferred alignment for the vertical incidence case. Observation of significant specific differential phase at vertical incidence, the first reported at W-Band, corresponded to a significant increase in differential reflectivity overhead, which was most likely produced by hydrometeor alignment driven by cloud electrification. Comparison of the drop size distributions estimated using the Doppler spectra with those measured by the wingtip probes on the King Air reveals that the radar system is better suited under some liquid cloud conditions to provide microphysical measurements of the cloud or precipitation than the probes. The radiometric calibration of the radar system determines the accuracy of the drop size distribution estimate. The results presented here indicate that the procedure used to absolutely calibrate the W-Band radar system successfully characterized the reflectivity measurements to the extent required to obtain close correspondence between the radar and probe measurements of the drop size distribution.

Angular dependent anisotropic terahertz response of vertically aligned multi-walled carbon nanotube arrays with spatial dispersion.

PubMed

Zhou, Yixuan; E, Yiwen; Xu, Xinlong; Li, Weilong; Wang, Huan; Zhu, Lipeng; Bai, Jintao; Ren, Zhaoyu; Wang, Li

2016-12-14

Spatial dispersion effect of aligned carbon nanotubes (CNTs) in the terahertz (THz) region has significance for both theoretical and applied consideration due to the unique intrinsically anisotropic physical properties of CNTs. Herein, we report the angular dependent reflection of p-polarized THz wave from vertically aligned multi-walled CNT arrays in both experiment and theory. The spectra indicate that the reflection depends on the film thickness of vertically aligned CNTs, the incident angle, and the frequency. The calculation model is based on the spatial dispersion effect of aligned CNTs and performed with effective impedance method and the Maxwell-Garnett approximation. The results fit well with the experiment when the thickness of CNT film is thin, which reveals a coherent superposition mechanism of the CNT surface reflection and CNTs/Si interface reflection. For thick CNT films, the CNTs/Si interface response determines the reflection at small incident angles, while the CNTs surface effect dominates at large incident angles. This work investigates the spatial dispersion effect of vertically aligned CNT arrays in the THz region, and paves a way for potential anisotropic THz applications based on CNTs with oblique incidence requirements.

Angular dependent anisotropic terahertz response of vertically aligned multi-walled carbon nanotube arrays with spatial dispersion

NASA Astrophysics Data System (ADS)

Zhou, Yixuan; Yiwen, E.; Xu, Xinlong; Li, Weilong; Wang, Huan; Zhu, Lipeng; Bai, Jintao; Ren, Zhaoyu; Wang, Li

2016-12-01

Spatial dispersion effect of aligned carbon nanotubes (CNTs) in the terahertz (THz) region has significance for both theoretical and applied consideration due to the unique intrinsically anisotropic physical properties of CNTs. Herein, we report the angular dependent reflection of p-polarized THz wave from vertically aligned multi-walled CNT arrays in both experiment and theory. The spectra indicate that the reflection depends on the film thickness of vertically aligned CNTs, the incident angle, and the frequency. The calculation model is based on the spatial dispersion effect of aligned CNTs and performed with effective impedance method and the Maxwell-Garnett approximation. The results fit well with the experiment when the thickness of CNT film is thin, which reveals a coherent superposition mechanism of the CNT surface reflection and CNTs/Si interface reflection. For thick CNT films, the CNTs/Si interface response determines the reflection at small incident angles, while the CNTs surface effect dominates at large incident angles. This work investigates the spatial dispersion effect of vertically aligned CNT arrays in the THz region, and paves a way for potential anisotropic THz applications based on CNTs with oblique incidence requirements.

LABVIEW graphical user interface for precision multichannel alignment of Raman lidar at Jet Propulsion Laboratory, Table Mountain Facility.

PubMed

Aspey, R A; McDermid, I S; Leblanc, T; Howe, J W; Walsh, T D

2008-09-01

The Jet Propulsion Laboratory operates lidar systems at Table Mountain Facility (TMF), California (34.4 degrees N, 117.7 degrees W) and Mauna Loa Observatory, Hawaii (19.5 degrees N, 155.6 degrees W) under the framework of the Network for the Detection of Atmospheric Composition Change. To complement these systems a new Raman lidar has been developed at TMF with particular attention given to optimizing water vapor profile measurements up to the tropopause and lower stratosphere. The lidar has been designed for accuracies of 5% up to 12 km in the free troposphere and a detection capability of <5 ppmv. One important feature of the lidar is a precision alignment system using range resolved data from eight Licel transient recorders, allowing fully configurable alignment via a LABVIEW/C++ graphical user interface (GUI). This allows the lidar to be aligned on any channel while simultaneously displaying signals from other channels at configurable altitude/bin combinations. The general lidar instrumental setup and the details of the alignment control system, data acquisition, and GUI alignment software are described. Preliminary validation results using radiosonde and lidar intercomparisons are briefly presented.

Band Alignment for Rectification and Tunneling Effects in Al2O3 Atomic-Layer-Deposited on Back Contact for CdTe Solar Cell.

PubMed

Su, Yantao; Xin, Chao; Feng, Yancong; Lin, Qinxian; Wang, Xinwei; Liang, Jun; Zheng, Jiaxin; Lin, Yuan; Pan, Feng

2016-10-11

The present work intends to explain why ultrathin Al 2 O 3 atomic-layer-deposited (ALD) on the back contact with rectification and tunneling effects can significantly improve the performance of CdTe solar cells in our previous work [ Liang , J. ; et al. Appl. Phys. Lett. 2015 , 107 , 013907 ]. Herein, we further study the mechanism through establishing the interfacial energy band diagram configuration of the ALD Al 2 O 3 /Cu x Te by experiment of X-ray photoelectron spectroscopy and first-principles calculations and conclude to find the band alignment with optimized layer thickness (about 1 nm ALD Al 2 O 3 ) as the key factor for rectification and tunneling effects.

Micro Ring Grating Spectrometer with Adjustable Aperture

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); King, Glen C. (Inventor); Elliott, James R. (Inventor); Choi, Sang H. (Inventor)

2012-01-01

A spectrometer includes a micro-ring grating device having coaxially-aligned ring gratings for diffracting incident light onto a target focal point, a detection device for detecting light intensity, one or more actuators, and an adjustable aperture device defining a circular aperture. The aperture circumscribes a target focal point, and directs a light to the detection device. The aperture device is selectively adjustable using the actuators to select a portion of a frequency band for transmission to the detection device. A method of detecting intensity of a selected band of incident light includes directing incident light onto coaxially-aligned ring gratings of a micro-ring grating device, and diffracting the selected band onto a target focal point using the ring gratings. The method includes using an actuator to adjust an aperture device and pass a selected portion of the frequency band to a detection device for measuring the intensity of the selected portion.

Determining the band alignment of TbAs:GaAs and TbAs:In 0.53Ga 0.47As

DOE PAGES

Bomberger, Cory C.; Vanderhoef, Laura R.; Rahman, Abdur; ...

2015-09-10

Here, we propose and systematically justify a band structure for TbAs nanoparticles in GaAs and In 0.53Ga 0.47As host matrices. Moreover, fluence-dependent optical-pump terahertz-probe measurements suggest the TbAs nanoparticles have a band gap and provide information on the carrier dynamics, which are determined by the band alignment. Spectrophotometry measurements provide the energy of optical transitions in the nanocomposite systems and reveal a large blue shift in the absorption energy when the host matrix is changed from In 0.53Ga 0.47As to GaAs. Finally, Hall data provides the approximate Fermi level in each system. From this data, we deduce that the TbAs:GaAsmore » system forms a type I (straddling) heterojunction and the TbAs:In 0.53Ga 0.47As system forms a type II (staggered) heterojunction.« less

Interface Schottky barrier engineering via strain in metal-semiconductor composites

NASA Astrophysics Data System (ADS)

Ma, Xiangchao; Dai, Ying; Yu, Lin; Huang, Baibiao

2016-01-01

The interfacial carrier transfer property, which is dominated by the interface Schottky barrier height (SBH), plays a crucial role in determining the performance of metal-semiconductor heterostructures in a variety of applications. Therefore, artificially controlling the interface SBH is of great importance for their industrial applications. As a model system, the Au/TiO2 (001) heterostructure is studied using first-principles calculations and the tight-binding method in the present study. Our investigation demonstrates that strain can be an effective way to decrease the interface SBH and that the n-type SBH can be more effectively decreased than the p-type SBH. Astonishingly, strain affects the interface SBH mainly by changing the intrinsic properties of Au and TiO2, whereas the interfacial potential alignment is almost independent of strain due to two opposite effects, which are induced by strain at the interfacial region. These observed trends can be understood on the basis of the general free-electron gas model of typical metals, the tight-binding theory and the crystal-field theory, which suggest that similar trends may be generalized for many other metal-semiconductor heterostructures. Given the commonness and tunability of strain in typical heterostructures, we anticipate that the tunability of the interface SBH with strain described here can provide an alternative effective way for realizing more efficient applications of relevant heterostructures.The interfacial carrier transfer property, which is dominated by the interface Schottky barrier height (SBH), plays a crucial role in determining the performance of metal-semiconductor heterostructures in a variety of applications. Therefore, artificially controlling the interface SBH is of great importance for their industrial applications. As a model system, the Au/TiO2 (001) heterostructure is studied using first-principles calculations and the tight-binding method in the present study. Our investigation demonstrates that strain can be an effective way to decrease the interface SBH and that the n-type SBH can be more effectively decreased than the p-type SBH. Astonishingly, strain affects the interface SBH mainly by changing the intrinsic properties of Au and TiO2, whereas the interfacial potential alignment is almost independent of strain due to two opposite effects, which are induced by strain at the interfacial region. These observed trends can be understood on the basis of the general free-electron gas model of typical metals, the tight-binding theory and the crystal-field theory, which suggest that similar trends may be generalized for many other metal-semiconductor heterostructures. Given the commonness and tunability of strain in typical heterostructures, we anticipate that the tunability of the interface SBH with strain described here can provide an alternative effective way for realizing more efficient applications of relevant heterostructures. Electronic supplementary information (ESI) available: The changes of Au 5d DOS, valence bands of TiO2, the interfacial bond length and interfacial energy with strain, and the local DOS results for the change of SBH with strain. See DOI: 10.1039/c5nr05583k

Zak phase induced multiband waveguide by two-dimensional photonic crystals.

PubMed

Yang, Yuting; Xu, Tao; Xu, Yun Fei; Hang, Zhi Hong

2017-08-15

Interface states in photonic crystals provide efficient approaches to control the flow of light. Photonic Zak phase determines the bulk band properties of photonic crystals, and, by assembling two photonic crystals with different bulk band properties together, deterministic interface states can be realized. By translating each unit cell of a photonic crystal by half the lattice constant, another photonic crystal with identical common gaps but a different Zak phase at each photonic band can be created. By assembling these two photonic crystals together, multiband waveguide can thus be easily created and then experimentally characterized. Our experimental results have good agreement with numerical simulations, and the propagation properties of these measured interface states indicate that this new type of interface state will be a good candidate for future applications of optical communications.

Nanoscale patterning controls inorganic-membrane interface structure

NASA Astrophysics Data System (ADS)

Almquist, Benjamin D.; Verma, Piyush; Cai, Wei; Melosh, Nicholas A.

2011-02-01

The ability to non-destructively integrate inorganic structures into or through biological membranes is essential to realizing full bio-inorganic integration, including arrayed on-chip patch-clamps, drug delivery, and biosensors. Here we explore the role of nanoscale patterning on the strength of biomembrane-inorganic interfaces. AFM measurements show that inorganic probes functionalized with hydrophobic bands with thicknesses complimentary to the hydrophobic lipid bilayer core exhibit strong attachment in the bilayer. As hydrophobic band thickness increases to 2-3 times the bilayer core the interfacial strength decreases, comparable to homogeneously hydrophobic probes. Analytical calculations and molecular dynamics simulations predict a transition between a `fused' interface and a `T-junction' that matches the experimental results, showing lipid disorder and defect formation for thicker bands. These results show that matching biological length scales leads to more intimate bio-inorganic junctions, enabling rational design of non-destructive membrane interfaces.The ability to non-destructively integrate inorganic structures into or through biological membranes is essential to realizing full bio-inorganic integration, including arrayed on-chip patch-clamps, drug delivery, and biosensors. Here we explore the role of nanoscale patterning on the strength of biomembrane-inorganic interfaces. AFM measurements show that inorganic probes functionalized with hydrophobic bands with thicknesses complimentary to the hydrophobic lipid bilayer core exhibit strong attachment in the bilayer. As hydrophobic band thickness increases to 2-3 times the bilayer core the interfacial strength decreases, comparable to homogeneously hydrophobic probes. Analytical calculations and molecular dynamics simulations predict a transition between a `fused' interface and a `T-junction' that matches the experimental results, showing lipid disorder and defect formation for thicker bands. These results show that matching biological length scales leads to more intimate bio-inorganic junctions, enabling rational design of non-destructive membrane interfaces. Electronic supplementary information (ESI) available: Breakthrough rate as a function of force plots for 5 nm, 10 nm and ∞-probes.. See DOI: 10.1039/c0nr00486c

Energy level alignment and molecular conformation at rubrene/Ag interfaces: Impact of contact contaminations on the interfaces

NASA Astrophysics Data System (ADS)

Sinha, Sumona; Wang, C.-H.; Mukherjee, M.

2017-07-01

This paper addresses the impact of electrode contaminations on the interfacial energy level alignment, the molecular conformation, orientation and surface morphology deposited organic film at organic semiconductor/noble metal interfaces by varying of film thickness from sub-monolayer to multilayer, which currently draws significant attention with regard to its application in organic electronics. The UHV clean Ag and unclean Ag were employed as substrate whereas rubrene was used as an organic semiconducting material. The photoelectron spectroscopy (XPS and UPS) was engaged to investigate the evolution of interfacial energetics; polarization dependent near edge x-ray absorption fine structure spectroscopy (NEXAFS) was employed to understand the molecular conformation as well as orientation whereas atomic force microscopy (AFM) was used to investigate the surface morphologies of the films. The adventitious contamination layer was acted as a spacer layer between clean Ag substrate surface and rubrene molecular layer. As a consequence, hole injection barrier height, interface dipole as well as molecular-conformation, molecular-orientation and surface morphology of rubrene thin films were found to depend on the cleanliness of Ag substrate. The results have important inferences about the understanding of the impact of substrate contamination on the energy level alignment, the molecular conformation as well as orientation and surface morphology of deposited rubrene thin film at rubrene/Ag interfaces and are beneficial for the improvement of the device performance.

Stacking Fault Enriching the Electronic and Transport Properties of Few-Layer Phosphorenes and Black Phosphorus.

PubMed

Lei, Shuangying; Wang, Han; Huang, Lan; Sun, Yi-Yang; Zhang, Shengbai

2016-02-10

Interface engineering is critical for enriching the electronic and transport properties of two-dimensional materials. Here, we identify a new stacking, named Aδ, in few-layer phosphorenes (FLPs) and black phosphorus (BP) based on first-principles calculation. With its low formation energy, the Aδ stacking could exist in FLPs and BP as a stacking fault. The presence of the Aδ stacking fault induces a direct to indirect transition of the band gap in FLPs. It also affects the carrier mobilities by significantly increasing the carrier effective masses. More importantly, the Aδ stacking enables the fabrication of a whole spectrum of lateral junctions with all the type-I, II, and III alignments simply through the manipulation of the van der Waals stacking without resorting to any chemical modification. This is achieved by the widely tunable electron affinity and ionization potential of FLPs and BP with the Aδ stacking.

Broadband and scalable optical coupling for silicon photonics using polymer waveguides

NASA Astrophysics Data System (ADS)

La Porta, Antonio; Weiss, Jonas; Dangel, Roger; Jubin, Daniel; Meier, Norbert; Horst, Folkert; Offrein, Bert Jan

2018-04-01

We present optical coupling schemes for silicon integrated photonics circuits that account for the challenges in large-scale data processing systems such as those used for emerging big data workloads. Our waveguide based approach allows to optimally exploit the on-chip optical feature size, and chip- and package real-estate. It further scales well to high numbers of channels and is compatible with state-of-the-art flip-chip die packaging. We demonstrate silicon waveguide to polymer waveguide coupling losses below 1.5 dB for both the O- and C-bands with a polarisation dependent loss of <1 dB. Over 100 optical silicon waveguide to polymer waveguide interfaces were assembled within a single alignment step, resulting in a physical I/O channel density of up to 13 waveguides per millimetre along the chip-edge, with an average coupling loss of below 3.4 dB measured at 1310 nm.

Alignment of CH3F in para-H2 crystal studied by IR quantum cascade laser polarization spectroscopy.

PubMed

Kawasaki, Hiroyuki; Mizoguchi, Asao; Kanamori, Hideto

2016-05-14

In order to investigate the alignment of CH3F in para-H2 crystals, high resolution polarization spectroscopy of the ν3 vibrational band is studied using a quantum cascade laser at 1040 cm(-1). It is found that the main and satellite series of peaks in the ν3 vibrational band of CH3F have the same polarization dependence. This result supports the previously proposed cluster model with ortho-H2 in first and second nearest neighbor sites. The observed polarization dependence function is well described by a simple six-axis void model in which CH3F is not aligned along the c-axis of the crystal but tilted to 64.9(3)° from it.

First principles investigation of SiC/AlGaN(0001) band offset

NASA Astrophysics Data System (ADS)

Kojima, E.; Endo, K.; Shirakawa, H.; Chokawa, K.; Araidai, M.; Ebihara, Y.; Kanemura, T.; Onda, S.; Shiraishi, K.

2017-06-01

We are attempting to develop a new type of vertical MOSFET with SiC/AlGaN heterojunction. Toward the realization of the vertical MOSFET, the control of conduction-band offset is one of the crucial subjects. We investigated the conduction-band offset of 4H-SiC/AlxGa1-xN interface by the first-principles electronic structure calculations. We found that the offset of the interface with 40% Al content becomes almost zero. Therefore, 4H-SiC/Al0.4Ga0.6N interface is one of the most promising candidates for the vertical MOSFET in future power conversion devices.

Annotations and the Collaborative Digital Library: Effects of an Aligned Annotation Interface on Student Argumentation and Reading Strategies

ERIC Educational Resources Information Center

Wolfe, Joanna

2008-01-01

Recent research on annotation interfaces provides provocative evidence that anchored, annotation-based discussion environments may lead to better conversations about a text. However, annotation interfaces raise complicated tradeoffs regarding screen real estate and positioning. It is argued that solving this screen real estate problem requires…

Reflections on Andes' Goal-Free User Interface

ERIC Educational Resources Information Center

VanLehn, Kurt

2016-01-01

Although the Andes project produced many results over its 18 years of activity, this commentary focuses on its contributions to understanding how a goal-free user interface impacts the overall design and performance of a step-based tutoring system. Whereas a goal-aligned user interface displays relevant goals as blank boxes or empty locations that…

Room Temperature Interband Cascade Lasers

DTIC Science & Technology

2010-01-01

interband cascade laser (ICL) [6]-[8] is particularly convenient, since the semimetallic band alignment between InAs and GaSb allows the electrons that...superlattice claddings and a non-ohmic part that may be associated with various band discontinuities in the structure . While the latter can probably be...made a radiative transition to the valence band to be transferred readily back to the conduction band via elastic or nearly elastic processes. Our

Layer-dependent Band Alignment and Work Function of Few-Layer Phosphorene

PubMed Central

Cai, Yongqing; Zhang, Gang; Zhang, Yong-Wei

2014-01-01

Using first-principles calculations, we study the electronic properties of few-layer phosphorene focusing on layer-dependent behavior of band gap, work function band alignment and carrier effective mass. It is found that few-layer phosphorene shows a robust direct band gap character, and its band gap decreases with the number of layers following a power law. The work function decreases rapidly from monolayer (5.16 eV) to trilayer (4.56 eV), and then slowly upon further increasing the layer number. Compared to monolayer phosphorene, there is a drastic decrease of hole effective mass along the ridge (zigzag) direction for bilayer phosphorene, indicating a strong interlayer coupling and screening effect. Our study suggests that 1). Few-layer phosphorene with a layer-dependent band gap and a robust direct band gap character is promising for efficient solar energy harvest. 2). Few-layer phosphorene outperforms monolayer counterpart in terms of a lighter carrier effective mass, a higher carrier density and a weaker scattering due to enhanced screening. 3). The layer-dependent band edges and work functions of few-layer phosphorene allow for modification of Schottky barrier with enhanced carrier injection efficiency. It is expected that few-layer phosphorene will present abundant opportunities for a plethora of new electronic applications. PMID:25327586

In situ reduced graphene oxide interlayer for improving electrode performance in ZnO nanorods

NASA Astrophysics Data System (ADS)

Venkatesan, A.; Ramesha, C. K.; Kannan, E. S.

2016-06-01

The effect of reduced graphene oxide (RGO) thin film on the transport characteristics of vertically aligned zinc oxide nanorods (ZnO NRs) grown on ITO substrate was studied. GO was uniformly drop casted on ZnO NRs as a passivation layer and then converted into RGO by heating it at 60 °C prior to metal electrode deposition. This low temperature reduction is facilitated by the thermally excited electrons from ZnI interstitial sites (~30 meV). Successful reduction of GO was ascertained from the increased disorder band (D) intensity in the Raman spectra. Temperature (298 K-10 K) dependent transport measurements of RGO-ZnO NRs indicate that the RGO layer not only acts as a short circuiting inhibitor but also reduces the height of the potential barrier for electron tunneling. This is confirmed from the temperature dependent electrical characteristics which revealed a transition of carrier transport from thermionic emission at high temperature (T  >  100 K) to tunneling at low temperature (T  <  100 K) across the interface. Our technique is the most promising approach for making reliable electrical contacts on vertically aligned ZnO NRs and improving the reproducibility of device characteristics.

Alignment and testing of critical interface fixtures for the James Webb Space Telescope

NASA Astrophysics Data System (ADS)

McLean, Kyle; Bagdanove, Paul; Berrier, Joshua; Cofie, Emmanuel; Glassman, Tiffany; Hadjimichael, Theodore; Johnson, Eric; Levi, Joshua; Lo, Amy; McMann, Joseph; Ohl, Raymond; Osgood, Dean; Parker, James; Redman, Kevin; Roberts, Vicki; Stephens, Matthew; Sutton, Adam; Wenzel, Greg; Young, Jerrod

2017-08-01

NASA's James Webb Space Telescope (JWST) is a 6.5m diameter, segmented, deployable telescope for cryogenic IR space astronomy. The JWST Observatory architecture includes the Primary Mirror Backplane Support Structure (PMBSS) and Integrated Science Instrument Module (ISIM) Electronics Compartment (IEC) which is designed to integrate to the spacecraft bus via six cup/cone interfaces. Prior to integration to the spacecraft bus, the JWST observatory must undergo environmental testing, handling, and transportation. Multiple fixtures were developed to support these tasks including the vibration fixture and handling and integration fixture (HIF). This work reports on the development of the nominal alignment of the six interfaces and metrology operations performed for the JWST observatory to safely integrate them for successful environmental testing.

Alignment and Testing of Critical Interface Fixtures for the James Webb Space Telescope

NASA Technical Reports Server (NTRS)

Mclean, Kyle; Bagdanove, Paul; Berrier, Joshua; Cofie, Emmanuel; Glassman, Tiffany; Hadjimichael, Theodore; Johnson, Eric; Levi, Joshua; Lo, Amy; McMann, Joseph;

Alignment and Testing of Critical Interface Fixtures for the James Webb Space Telescope

NASA Technical Reports Server (NTRS)

Mclean, Kyle; Bagdanove, Paul; Berrier, Joshua; Cofie, Emmanuel; Glassman, Tiffany; Hadjimichael, Theodore; Johnson, Eric; Levi, Joshua; Lo, Amy; McMann, Joseph;

Portable real-time color night vision

NASA Astrophysics Data System (ADS)

Toet, Alexander; Hogervorst, Maarten A.

2008-03-01

We developed a simple and fast lookup-table based method to derive and apply natural daylight colors to multi-band night-time images. The method deploys an optimal color transformation derived from a set of samples taken from a daytime color reference image. The colors in the resulting colorized multiband night-time images closely resemble the colors in the daytime color reference image. Also, object colors remain invariant under panning operations and are independent of the scene content. Here we describe the implementation of this method in two prototype portable dual band realtime night vision systems. One system provides co-aligned visual and near-infrared bands of two image intensifiers, the other provides co-aligned images from a digital image intensifier and an uncooled longwave infrared microbolometer. The co-aligned images from both systems are further processed by a notebook computer. The color mapping is implemented as a realtime lookup table transform. The resulting colorised video streams can be displayed in realtime on head mounted displays and stored on the hard disk of the notebook computer. Preliminary field trials demonstrate the potential of these systems for applications like surveillance, navigation and target detection.

Ka-Band, RF MEMS Switches on CMOS Grade Silicon with a Polyimide Interface Layer

NASA Technical Reports Server (NTRS)

Ponchak, George E.; Varaljay, Nicholas C.; Papapolymerou, John

2003-01-01

For the first time, RF MEMS switcbes on CMOS grade Si witb a polyimide interface layer are fabricated and characterized. At Ka-Band (36.6 GHz), an insertion loss of 0.52 dB and an isolation of 20 dB is obtained.

Evaluation of transition metal oxide as carrier-selective contacts for silicon heterojunction solar cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ding, L.; Boccard, Matthieu; Holman, Zachary

2015-04-06

"Reducing light absorption in the non-active solar cell layers, while enabling the extraction of the photogenerated minority carriers at quasi-Fermi levels are two key factors to improve current generation and voltage, and therefore efficiency of silicon heterojunction solar devices. To address these two critical aspects, transition metal oxide materials have been proposed as alternative to the n- and p-type amorphous silicon used as electron and hole selective contacts, respectively. Indeed, transition metal oxides such as molybdenum oxide, titanium oxide, nickel oxide or tungsten oxide combine a wide band gap typically over 3 eV with a band structure and theoretical bandmore » alignment with silicon that results in high transparency to the solar spectrum and in selectivity for the transport of only one carrier type. Improving carrier extraction or injection using transition metal oxide has been a topic of investigation in the field of organic solar cells and organic LEDs; from these pioneering works a lot of knowledge has been gained on materials properties, ways to control these during synthesis and deposition, and their impact on device performance. Recently, the transfer of some of this knowledge to silicon solar cells and the successful application of some metal oxide to contact heterojunction devices have gained much attention. In this contribution, we investigate the suitability of various transition metal oxide films (molybdenum oxide, titanium oxide, and tungsten oxide) deposited either by thermal evaporation or sputtering as transparent hole or electron selective transport layer for silicon solar cells. In addition to systematically characterize their optical and structural properties, we use photoemission spectroscopy to relate compound stoichiometry to band structure and characterize band alignment to silicon. The direct silicon/metal oxide interface is further analyzed by quasi-steady state photoconductance decay method to assess the quality of surface passivation. In complement, we construct full device structures incorporating in some cases surface passivation schemes, with measured initial conversion efficiency over 15% and evaluate the carrier transport properties using temperature-dependent current-voltage and capacitance-voltage measurements. With this detailed characterization study, we aim at providing the framework to assess the potential of a material as a carrier selective contact and the understanding of how each of the aforementioned parameters on the metal oxide films influence the full solar cell operating performances.« less

Langmuir Films of Flexible Polymers Transferred to Aqueous/Liquid Crystal Interfaces Induce Uniform Azimuthal Alignment of the Liquid Crystal

PubMed Central

Kinsinger, Michael I.; Buck, Maren E.; Meli, Maria-Victoria; Abbott, Nicholas L.; Lynn, David M.

2009-01-01

We reported recently that amphiphilic polymers can be assembled at interfaces created between aqueous phases and thermotropic liquid crystals (LCs) in ways that (i) couple the organization of the polymer to the order of the LC and (ii) respond to changes in the properties of aqueous phases that can be characterized as changes in the optical appearance of the LC. This investigation sought to characterize the behavior of aqueous-LC interfaces decorated with uniaxially compressed thin films of polymers transferred by Langmuir-Schaefer (LS) transfer. Here, we report physicochemical characterization of interfaces created between aqueous phases and the thermotropic LC 4-cyano-4’-pentylbiphenyl (5CB) decorated with Langmuir films of a novel amphiphilic polymer (polymer 1), synthesized by the addition of hydrophobic and hydrophilic side chains to poly(2-vinyl-4,4’-dimethylazlactone). Initial characterization of this system resulted in the unexpected observation of uniform azimuthal alignment of 5CB after LS transfer of the polymer films to aqueous-5CB interfaces. This paper describes characterization of Langmuir films of polymer 1 hosted at aqueous-5CB interfaces as well as the results of our investigations into the origins of the uniform ordering of the LC observed upon LS transfer. Our results, when combined, support the conclusion that uniform azimuthal alignment of 5CB is the result of long-range ordering of polymer chains in the Langmuir films (in a preferred direction orthogonal to the direction of compression) that is generated during uniaxial compression of the films prior to LS transfer. Although past studies of Langmuir films of polymers at aqueous-air interfaces have demonstrated that in-plane alignment of polymer backbones can be induced by uniaxial compression, these past reports have generally made use of polymers with rigid backbones. One important outcome of this current study is thus the observation of anisotropy and long-range order in Langmuir films of a novel flexible polymer. A second important outcome is the observation that the existence, extent, and dynamics of this order can be identified and characterized optically by transfer of the Langmuir film to a thin film of LC. Additional characterization of Langmuir films of two other flexible polymers [poly(methyl methacrylate) and poly(vinyl stearate)] using this method also resulted in uniform azimuthal alignment of 5CB, suggesting that the generation of long-range order in uniaxially compressed Langmuir films of polymers may also occur more generally over a broader range of polymers with flexible backbones. PMID:19836025

Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes

DOE PAGES

Suram, Santosh K.; Zhou, Lan; Shinde, Aniketa; ...

2018-01-01

Combinatorial photoelectrochemistry combined with first principles calculations demonstrate that NiMnO 3 and its mixture with Ni 6 MnO 8 are photoanodes with phenomenal absorptivity and band alignment to the oxygen evolution reaction.

Alkaline-stable nickel manganese oxides with ideal band gap for solar fuel photoanodes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Suram, Santosh K.; Zhou, Lan; Shinde, Aniketa

Combinatorial photoelectrochemistry combined with first principles calculations demonstrate that NiMnO 3 and its mixture with Ni 6 MnO 8 are photoanodes with phenomenal absorptivity and band alignment to the oxygen evolution reaction.

SNAPPI-DB: a database and API of Structures, iNterfaces and Alignments for Protein–Protein Interactions

PubMed Central

Jefferson, Emily R.; Walsh, Thomas P.; Roberts, Timothy J.; Barton, Geoffrey J.

2007-01-01

SNAPPI-DB, a high performance database of Structures, iNterfaces and Alignments of Protein–Protein Interactions, and its associated Java Application Programming Interface (API) is described. SNAPPI-DB contains structural data, down to the level of atom co-ordinates, for each structure in the Protein Data Bank (PDB) together with associated data including SCOP, CATH, Pfam, SWISSPROT, InterPro, GO terms, Protein Quaternary Structures (PQS) and secondary structure information. Domain–domain interactions are stored for multiple domain definitions and are classified by their Superfamily/Family pair and interaction interface. Each set of classified domain–domain interactions has an associated multiple structure alignment for each partner. The API facilitates data access via PDB entries, domains and domain–domain interactions. Rapid development, fast database access and the ability to perform advanced queries without the requirement for complex SQL statements are provided via an object oriented database and the Java Data Objects (JDO) API. SNAPPI-DB contains many features which are not available in other databases of structural protein–protein interactions. It has been applied in three studies on the properties of protein–protein interactions and is currently being employed to train a protein–protein interaction predictor and a functional residue predictor. The database, API and manual are available for download at: . PMID:17202171

Influence of GaAs surface termination on GaSb/GaAs quantum dot structure and band offsets

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zech, E. S.; Chang, A. S.; Martin, A. J.

2013-08-19

We have investigated the influence of GaAs surface termination on the nanoscale structure and band offsets of GaSb/GaAs quantum dots (QDs) grown by molecular-beam epitaxy. Transmission electron microscopy reveals both coherent and semi-coherent clusters, as well as misfit dislocations, independent of surface termination. Cross-sectional scanning tunneling microscopy and spectroscopy reveal clustered GaSb QDs with type I band offsets at the GaSb/GaAs interfaces. We discuss the relative influences of strain and QD clustering on the band offsets at GaSb/GaAs interfaces.

VCFtoTree: a user-friendly tool to construct locus-specific alignments and phylogenies from thousands of anthropologically relevant genome sequences.

PubMed

Xu, Duo; Jaber, Yousef; Pavlidis, Pavlos; Gokcumen, Omer

2017-09-26

Constructing alignments and phylogenies for a given locus from large genome sequencing studies with relevant outgroups allow novel evolutionary and anthropological insights. However, no user-friendly tool has been developed to integrate thousands of recently available and anthropologically relevant genome sequences to construct complete sequence alignments and phylogenies. Here, we provide VCFtoTree, a user friendly tool with a graphical user interface that directly accesses online databases to download, parse and analyze genome variation data for regions of interest. Our pipeline combines popular sequence datasets and tree building algorithms with custom data parsing to generate accurate alignments and phylogenies using all the individuals from the 1000 Genomes Project, Neanderthal and Denisovan genomes, as well as reference genomes of Chimpanzee and Rhesus Macaque. It can also be applied to other phased human genomes, as well as genomes from other species. The output of our pipeline includes an alignment in FASTA format and a tree file in newick format. VCFtoTree fulfills the increasing demand for constructing alignments and phylogenies for a given loci from thousands of available genomes. Our software provides a user friendly interface for a wider audience without prerequisite knowledge in programming. VCFtoTree can be accessed from https://github.com/duoduoo/VCFtoTree_3.0.0 .

Theory of Interface States at Silicon / Transition - - Silicide Interfaces.

NASA Astrophysics Data System (ADS)

Lim, Hunhwa

The Si/NiSi(,2)(111) interface is of both fundamental and techno- logical interest: From the fundamental point of view, it is the best characterized of all semiconductor/metal interfaces, with two well-determined geometries (A and B) involving nearly perfect bonding. (This is because Si and NiSi(,2) have nearly the same lattice spacing.) Consequently, a theoretical treatment of this system makes sense--as it would not for messier systems--and one can have some confidence that the theoretical predictions are relevant to experimental observa- tions. From the technological point of view, Si/NiSi(,2) is representative of the class of semiconductor/metal interfaces that are currently of greatest interest in regard to electronic devices--Si/transition -metal-silicide interfaces. The calculations of this dissertation are for the intrinsic interface states of Si/NiSi(,2)-A geometry. These calculations also provide a foundation for later studies of defects at this interface, and for studies of other related systems, such as CoSi(,2). The calculations employ empirical tight-binding Hamiltonians for both Si and NiSi(,2) (with the parameters fitted to prior calculations of the bulk band structures, which appear to be in agreement with the available experimental data on bulk Si and NiSi(,2)). They also employ Green's function techniques--in particular, the subspace Hamiltonian technique. Our principal results are the following: (1) Interface state disper- sion curves are predicted along the symmetry lines (')(GAMMA)(')M, (')M(')K and (')K(')(GAMMA) of the surface Brillouin zone. (2) A prominent band of interface states is found which disperses downward from an energy within the Si band gap to an energy below the Si valence band edge E(,(upsilon)) as the planar wavevector (')k increases from (')(GAMMA) ((')k = 0) to (')M or (')K (symmetry points at boundary of the surface Brillouin zone). This band of inter- face states should be observable. It produces a peak in the surface density of states well below the valence band edge ((TURN)1 - 2eV below). Experimental studies to confirm these predictions would be of con- siderable interest. (3) These results may help to explain the intrinsic interface states already observed for another Si/transition -metal-silicide interface--Si/Pd(,2)Si. (4) Although observable in photo- emission experiments, these intrinsic interface states probably do not explain the observed Schottky barrier for Si/NiSi(,2), since they are primarily associated with the metal (NiSi(,2)) rather than the semi- conductor (Si). This appears to indicate that defect states are the best candidate to explain the Schottky barrier. For this conclusion to be definitive, further studies of the proper- ties of the intrinsic states are required. Perhaps more importantly, the defect states themselves need to be calculated. Such calculations are planned for the future. The present theory can also be applied to other Si/transition-metal-silicide interfaces, such as CoSi(,2).

Hybrid density functional study on the mechanism for the enhanced photocatalytic properties of the ultrathin hybrid layered nanocomposite g-C3N4/BiOCl

NASA Astrophysics Data System (ADS)

Yao, Wenzhi; Zhang, Jihua; Wang, Yuanxu; Ren, Fengzhu

2018-03-01

To investigate the origin of the high photocatalytic performance of experimentally synthesized g-C3N4/ BiOCl, we studied its geometry structure, electronic structure, and photocatalytic properties by means of hybrid density-functional theory (DFT). The calculated band alignment of g-C3N4 and few-layer BiOCl sheets clearly shows that g-C3N4/ BiOCl is a standard type-II nanocomposite. The density of states, Bader charge, partial charge density, charge density difference, and the effective masses show that electron-hole pair can be effectively separated in the g-C3N4/BiOCl interface. The calculated absorption coefficients indicate an obvious redshift of the absorption edge. The band gap of g-C3N4/BiOCl can be modulated by external electric field, and a semiconductor-semimetal transition is observed. The type-II vdW heterostructure is still maintained during the changes of external electric field. Especially, when the electric field reaches to +0.7 V/Å, the impurity states have been eliminated with the band gap of 2.3 eV. An analysis of optical properties shows that the absorption coefficient in the visible-light region is enhanced considerably as the electric-field strength increases. Our calculation results suggest that the ultrathin hybrid layered g-C3N4/BiOCl nanocomposite may have significant advantages for visible-light photocatalysis.

Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

NASA Astrophysics Data System (ADS)

Gerosa, M.; E Bottani, C.; Di Valentin, C.; Onida, G.; Pacchioni, G.

2018-01-01

Understanding the electronic structure of metal oxide semiconductors is crucial to their numerous technological applications, such as photoelectrochemical water splitting and solar cells. The needed experimental and theoretical knowledge goes beyond that of pristine bulk crystals, and must include the effects of surfaces and interfaces, as well as those due to the presence of intrinsic defects (e.g. oxygen vacancies), or dopants for band engineering. In this review, we present an account of the recent efforts in predicting and understanding the optoelectronic properties of oxides using ab initio theoretical methods. In particular, we discuss the performance of recently developed dielectric-dependent hybrid functionals, providing a comparison against the results of many-body GW calculations, including G 0 W 0 as well as more refined approaches, such as quasiparticle self-consistent GW. We summarize results in the recent literature for the band gap, the band level alignment at surfaces, and optical transition energies in defective oxides, including wide gap oxide semiconductors and transition metal oxides. Correlated transition metal oxides are also discussed. For each method, we describe successes and drawbacks, emphasizing the challenges faced by the development of improved theoretical approaches. The theoretical section is preceded by a critical overview of the main experimental techniques needed to characterize the optoelectronic properties of semiconductors, including absorption and reflection spectroscopy, photoemission, and scanning tunneling spectroscopy (STS).

NASA Tech Briefs, December 2011

NASA Technical Reports Server (NTRS)

2011-01-01

Topics covered include: 1) SNE Industrial Fieldbus Interface; 2) Composite Thermal Switch; 3) XMOS XC-2 Development Board for Mechanical Control and Data Collection; 4) Receiver Gain Modulation Circuit; 5) NEXUS Scalable and Distributed Next-Generation Avionics Bus for Space Missions; 6) Digital Interface Board to Control Phase and Amplitude of Four Channels; 7) CoNNeCT Baseband Processor Module; 8) Cryogenic 160-GHz MMIC Heterodyne Receiver Module; 9) Ka-Band, Multi-Gigabit-Per-Second Transceiver; 10) All-Solid-State 2.45-to-2.78-THz Source; 11) Onboard Interferometric SAR Processor for the Ka-Band Radar Interferometer (KaRIn); 12) Space Environments Testbed; 13) High-Performance 3D Articulated Robot Display; 14) Athena; 15) In Situ Surface Characterization; 16) Ndarts; 17) Cryo-Etched Black Silicon for Use as Optical Black; 18) Advanced CO2 Removal and Reduction System; 19) Correcting Thermal Deformations in an Active Composite Reflector; 20) Umbilical Deployment Device; 21) Space Mirror Alignment System; 22) Thermionic Power Cell To Harness Heat Energies for Geothermal Applications; 23) Graph Theory Roots of Spatial Operators for Kinematics and Dynamics; 24) Spacesuit Soft Upper Torso Sizing Systems; 25) Radiation Protection Using Single-Wall Carbon Nanotube Derivatives; 26) PMA-PhyloChip DNA Microarray to Elucidate Viable Microbial Community Structure; 27) Lidar Luminance Quantizer; 28) Distributed Capacitive Sensor for Sample Mass Measurement; 29) Base Flow Model Validation; 30) Minimum Landing Error Powered-Descent Guidance for Planetary Missions; 31) Framework for Integrating Science Data Processing Algorithms Into Process Control Systems; 32) Time Synchronization and Distribution Mechanisms for Space Networks; 33) Local Estimators for Spacecraft Formation Flying; 34) Software-Defined Radio for Space-to-Space Communications; 35) Reflective Occultation Mask for Evaluation of Occulter Designs for Planet Finding; and 36) Molecular Adsorber Coating

Determination of band offsets at GaN/single-layer MoS{sub 2} heterojunction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Tangi, Malleswararao; Mishra, Pawan; Ng, Tien Khee

2016-07-18

We report the band alignment parameters of the GaN/single-layer (SL) MoS{sub 2} heterostructure where the GaN thin layer is grown by molecular beam epitaxy on CVD deposited SL-MoS{sub 2}/c-sapphire. We confirm that the MoS{sub 2} is an SL by measuring the separation and position of room temperature micro-Raman E{sup 1}{sub 2g} and A{sup 1}{sub g} modes, absorbance, and micro-photoluminescence bandgap studies. This is in good agreement with HRTEM cross-sectional analysis. The determination of band offset parameters at the GaN/SL-MoS{sub 2} heterojunction is carried out by high-resolution X-ray photoelectron spectroscopy accompanying with electronic bandgap values of SL-MoS{sub 2} and GaN. Themore » valence band and conduction band offset values are, respectively, measured to be 1.86 ± 0.08 and 0.56 ± 0.1 eV with type II band alignment. The determination of these unprecedented band offset parameters opens up a way to integrate 3D group III nitride materials with 2D transition metal dichalcogenide layers for designing and modeling of their heterojunction based electronic and photonic devices.« less

PdO Doping Tunes Band-Gap Energy Levels as Well as Oxidative Stress Responses to a Co3O4p-Type Semiconductor in Cells and the Lung

PubMed Central

2014-01-01

We demonstrate through PdO doping that creation of heterojunctions on Co3O4 nanoparticles can quantitatively adjust band-gap and Fermi energy levels to study the impact of metal oxide nanoparticle semiconductor properties on cellular redox homeostasis and hazard potential. Flame spray pyrolysis (FSP) was used to synthesize a nanoparticle library in which the gradual increase in the PdO content (0–8.9%) allowed electron transfer from Co3O4 to PdO to align Fermi energy levels across the heterojunctions. This alignment was accompanied by free hole accumulation at the Co3O4 interface and production of hydroxyl radicals. Interestingly, there was no concomitant superoxide generation, which could reflect the hole dominance of a p-type semiconductor. Although the electron flux across the heterojunctions induced upward band bending, the Ec levels of the doped particles showed energy overlap with the biological redox potential (BRP). This allows electron capture from the redox couples that maintain the BRP from −4.12 to −4.84 eV, causing disruption of cellular redox homeostasis and induction of oxidative stress. PdO/Co3O4 nanoparticles showed significant increases in cytotoxicity at 25, 50, 100, and 200 μg/mL, which was enhanced incrementally by PdO doping in BEAS-2B and RAW 264.7 cells. Oxidative stress presented as a tiered cellular response involving superoxide generation, glutathione depletion, cytokine production, and cytotoxicity in epithelial and macrophage cell lines. A progressive series of acute pro-inflammatory effects could also be seen in the lungs of animals exposed to incremental PdO-doped particles. All considered, generation of a combinatorial PdO/Co3O4 nanoparticle library with incremental heterojunction density allowed us to demonstrate the integrated role of Ev, Ec, and Ef levels in the generation of oxidant injury and inflammation by the p-type semiconductor, Co3O4. PMID:24673286

PdO doping tunes band-gap energy levels as well as oxidative stress responses to a Co₃O₄ p-type semiconductor in cells and the lung.

PubMed

Zhang, Haiyuan; Pokhrel, Suman; Ji, Zhaoxia; Meng, Huan; Wang, Xiang; Lin, Sijie; Chang, Chong Hyun; Li, Linjiang; Li, Ruibin; Sun, Bingbing; Wang, Meiying; Liao, Yu-Pei; Liu, Rong; Xia, Tian; Mädler, Lutz; Nel, André E

2014-04-30

We demonstrate through PdO doping that creation of heterojunctions on Co3O4 nanoparticles can quantitatively adjust band-gap and Fermi energy levels to study the impact of metal oxide nanoparticle semiconductor properties on cellular redox homeostasis and hazard potential. Flame spray pyrolysis (FSP) was used to synthesize a nanoparticle library in which the gradual increase in the PdO content (0-8.9%) allowed electron transfer from Co3O4 to PdO to align Fermi energy levels across the heterojunctions. This alignment was accompanied by free hole accumulation at the Co3O4 interface and production of hydroxyl radicals. Interestingly, there was no concomitant superoxide generation, which could reflect the hole dominance of a p-type semiconductor. Although the electron flux across the heterojunctions induced upward band bending, the E(c) levels of the doped particles showed energy overlap with the biological redox potential (BRP). This allows electron capture from the redox couples that maintain the BRP from -4.12 to -4.84 eV, causing disruption of cellular redox homeostasis and induction of oxidative stress. PdO/Co3O4 nanoparticles showed significant increases in cytotoxicity at 25, 50, 100, and 200 μg/mL, which was enhanced incrementally by PdO doping in BEAS-2B and RAW 264.7 cells. Oxidative stress presented as a tiered cellular response involving superoxide generation, glutathione depletion, cytokine production, and cytotoxicity in epithelial and macrophage cell lines. A progressive series of acute pro-inflammatory effects could also be seen in the lungs of animals exposed to incremental PdO-doped particles. All considered, generation of a combinatorial PdO/Co3O4 nanoparticle library with incremental heterojunction density allowed us to demonstrate the integrated role of E(v), E(c), and E(f) levels in the generation of oxidant injury and inflammation by the p-type semiconductor, Co3O4.

Lattice structures and electronic properties of CIGS/CdS interface: First-principles calculations

NASA Astrophysics Data System (ADS)

Tang, Fu-Ling; Liu, Ran; Xue, Hong-Tao; Lu, Wen-Jiang; Feng, Yu-Dong; Rui, Zhi-Yuan; Huang, Min

2014-07-01

Using first-principles calculations within density functional theory, we study the atomic structures and electronic properties of the perfect and defective (2VCu+InCu) CuInGaSe2/CdS interfaces theoretically, especially the interface states. We find that the local lattice structure of (2VCu+InCu) interface is somewhat disorganized. By analyzing the local density of states projected on several atomic layers of the two interfaces models, we find that for the (2VCu+InCu) interface the interface states near the Fermi level in CuInGaSe2 and CdS band gap regions are mainly composed of interfacial Se-4p, Cu-3d and S-3p orbitals, while for the perfect interface there are no clear interface states in the CuInGaSe2 region but only some interface states which are mainly composed of S-3p orbitals in the valance band of CdS region.

High-performance all-printed amorphous oxide FETs and logics with electronically compatible electrode/ channel interface.

PubMed

Sharma, Bhupendra Kumar; Stoesser, Anna; Mondal, Sandeep Kumar; Garlapati, Suresh K; Fawey, Mohammed H; Chakravadhanula, Venkata Sai Kiran; Kruk, Robert; Hahn, Horst; Dasgupta, Subho

2018-06-12

Oxide semiconductors typically show superior device performance compared to amorphous silicon or organic counterparts, especially, when they are physical vapor deposited. However, it is not easy to reproduce identical device characteristics when the oxide field-effect transistors (FETs) are solution-processed/ printed; the level of complexity further intensifies with the need to print the passive elements as well. Here, we developed a protocol for designing the most electronically compatible electrode/ channel interface based on the judicious material selection. Exploiting this newly developed fabrication schemes, we are now able to demonstrate high-performance all-printed FETs and logic circuits using amorphous indium-gallium-zinc oxide (a-IGZO) semiconductor, indium tin oxide (ITO) as electrodes and composite solid polymer electrolyte as the gate insulator. Interestingly, all-printed FETs demonstrate an optimal electrical performance in terms of threshold voltages and device mobility and may very well be compared with devices fabricated using sputtered ITO electrodes. This observation originates from the selection of electrode/ channel materials from the same transparent semiconductor oxide family, resulting in the formation of In-Sn-Zn-O (ITZO) based diffused a-IGZO/ ITO interface that controls doping density while ensuring high electrical performance. Compressive spectroscopic studies reveal that Sn doping mediated excellent band alignment of IGZO with ITO electrodes is responsible for the excellent device performance observed. All-printed n-MOS based logic circuits have also been demonstrated towards new-generation portable electronics.

Engineering graphene and TMDs based van der Waals heterostructures for photovoltaic and photoelectrochemical solar energy conversion.

PubMed

Li, Changli; Cao, Qi; Wang, Faze; Xiao, Yequan; Li, Yanbo; Delaunay, Jean-Jacques; Zhu, Hongwei

2018-05-08

Graphene and two-dimensional (2D) transition metal dichalcogenides (TMDs) have attracted significant interest due to their unique properties that cannot be obtained in their bulk counterparts. These atomically thin 2D materials have demonstrated strong light-matter interactions, tunable optical bandgap structures and unique structural and electrical properties, rendering possible the high conversion efficiency of solar energy with a minimal amount of active absorber material. The isolated 2D monolayer can be stacked into arbitrary van der Waals (vdWs) heterostructures without the need to consider lattice matching. Several combinations of 2D/3D and 2D/2D materials have been assembled to create vdWs heterojunctions for photovoltaic (PV) and photoelectrochemical (PEC) energy conversion. However, the complex, less-constrained, and more environmentally vulnerable interface in a vdWs heterojunction is different from that of a conventional, epitaxially grown heterojunction, engendering new challenges for surface and interface engineering. In this review, the physics of band alignment, the chemistry of surface modification and the behavior of photoexcited charge transfer at the interface during PV and PEC processes will be discussed. We will present a survey of the recent progress and challenges of 2D/3D and 2D/2D vdWs heterojunctions, with emphasis on their applicability to PV and PEC devices. Finally, we will discuss emerging issues yet to be explored for 2D materials to achieve high solar energy conversion efficiency and possible strategies to improve their performance.

Design Strategies for High-Efficiency CdTe Solar Cells

NASA Astrophysics Data System (ADS)

Song, Tao

With continuous technology advances over the past years, CdTe solar cells have surged to be a leading contributor in thin-film photovoltaic (PV) field. While empirical material and device optimization has led to considerable progress, further device optimization requires accurate device models that are able to provide an in-depth understanding of CdTe device physics. Consequently, this thesis is intended to develop a comprehensive model system for high-efficiency CdTe devices through applying basic design principles of solar cells with numerical modeling and comparing results with experimental CdTe devices. The CdTe absorber is central to cell performance. Numerical simulation has shown the feasibility of high energy-conversion efficiency, which requires both high carrier density and long minority carrier lifetime. As the minority carrier lifetime increases, the carrier recombination at the back surface becomes a limitation for cell performance with absorber thickness < 3 microm. Hence, either a thicker absorber or an appropriate back-surface-field layer is a requisite for reducing the back-surface recombination. When integrating layers into devices, more careful design of interfaces is needed. One consideration is the emitter/absorber interface. It is shown that a positive conduction-band offset DeltaEC ("spike") at the interface is beneficial to cell performance, since it can induce a large valence-band bending which suppresses the hole injection near the interface for the electron-hole recombination, but too large a spike is detrimental to photocurrent transport. In a heterojunction device with many defects at the emitter/absorber interface (high SIF), a thin and highly-doped emitter can induce strong absorber inversion and hence help maintain good cell performance. Performance losses from acceptor-type interface defects can be significant when interface defect states are located near mid-gap energies. In terms of specific emitter materials, the calculations suggest that the (Mg,Zn)O alloy with 20% Mg, or a similar type-I heterojunction partner with moderate DeltaE C (e.g., Cd(S,O) or (Cd,Mg)Te with appropriate oxygen or magnesium ratios) should yield higher voltages and would therefore be better candidates for the CdTe-cell emitter. The CdTe/substrate interface is also of great importance, particularly in the growth of epitaxial monocrystalline CdTe cells. Several substrate materials have been discussed and all have challenges. These have generally been addressed through the addition of intermediate layers between the substrate and CdTe absorber. InSb is an attractive substrate choice for CdTe devices, because it has a close lattice match with CdTe, it has low resistivity, and it is easy to contact. However, the valence-band alignment between InSb and p-type CdTe, which can both impede hole current and enhance forward electron current, is not favorable. In addition, the CdTe/back contact interface plays a significant role in carrier transport for conventional polycrystalline thin-film CdTe devices. A significant back-contact barrier φb caused by metallic contact with low work function can block hole transport and enhance the forward current and thus result in a reduced VOC, particularly with fully-depleted CdTe devices. A buffer contact layer between CdTe absorber and metallic contact is strongly needed to mitigate this detrimental impact. The simulation has shown that a thin tellurium (Te) buffer as well as a highly doped p-type CdTe layer can assume such a role by reducing the downward valence-band bending caused by large φb and hence enhancing the extraction of the charge carriers. Finally, experimental CdTe cells are discussed in parallel with the simulation results to identify limiting mechanisms and give guidance for future efficiency improvement. For the monocrystalline CdTe cells made at NREL, it is found that the sputter damage causing large numbers of defect states near the Cd(S,O)/CdTe interface plays an important role in limiting cell performance, particularly for cells with low oxygen Cd(

User's guide to noise data acquisition and analysis programs for HP9845: Nicolet analyzers

NASA Technical Reports Server (NTRS)

Mcgary, M. C.

1982-01-01

A software interface package was written for use with a desktop computer and two models of single channel Fast Fourier analyzers. This software features a portable measurement and analysis system with several options. Two types of interface hardware can alternately be used in conjunction with the software. Either an IEEE-488 Bus interface or a 16-bit parallel system may be used. Two types of storage medium, either tape cartridge or floppy disc can be used with the software. Five types of data may be stored, plotted, and/or printed. The data types include time histories, narrow band power spectra, and narrow band, one-third octave band, or octave band sound pressure level. The data acquisition programming includes a front panel remote control option for the FFT analyzers. Data analysis options include choice of line type and pen color for plotting.

Space Shuttle program communication and tracking systems interface analysis

NASA Technical Reports Server (NTRS)

Dodds, J. G.; Holmes, J. K.; Huth, G. K.; Iwasaki, R. S.; Nilsen, P. W.; Polydoros, A.; Sampaio, D. R.; Udalov, S.

1984-01-01

The Space Shuttle Program Communications and Tracking Systems Interface Analysis began April 18, 1983. During this time, the shuttle communication and tracking systems began flight testing. Two areas of analysis documented were a result of observations made during flight tests. These analyses involved the Ku-band communication system. First, there was a detailed analysis of the interface between the solar max data format and the Ku-band communication system including the TDRSS ground station. The second analysis involving the Ku-band communication system was an analysis of the frequency lock loop of the Gunn oscillator used to generate the transmit frequency. The stability of the frequency lock loop was investigated and changes to the design were reviewed to alleviate the potential loss of data due the loop losing lock and entering the reacquisition mode. Other areas of investigation were the S-band antenna analysis and RF coverage analysis.

Band transition and topological interface modes in 1D elastic phononic crystals.

PubMed

Yin, Jianfei; Ruzzene, Massimo; Wen, Jihong; Yu, Dianlong; Cai, Li; Yue, Linfeng

2018-05-01

In this report, we design a one-dimensional elastic phononic crystal (PC) comprised of an Aluminum beam with periodically arranged cross-sections to study the inversion of bulk bands due to the change of topological phases. As the geometric parameters of the unit cell varies, the second bulk band closes and reopens forming a topological transition point. This phenomenon is confirmed for both longitudinal waves and bending waves. By constructing a structural system formed by two PCs with different topological phases, for the first time, we experimentally demonstrate the existence of interface mode within the bulk band gap as a result of topological transition for both longitudinal and bending modes in elastic systems, although for bending modes, additional conditions have to be met in order to have the interface mode due to the dispersive nature of the bending waves in uniform media compared to the longitudinal waves.

RefMoB, a Reflectivity Feature Model-Based Automated Method for Measuring Four Outer Retinal Hyperreflective Bands in Optical Coherence Tomography

PubMed Central

Ross, Douglas H.; Clark, Mark E.; Godara, Pooja; Huisingh, Carrie; McGwin, Gerald; Owsley, Cynthia; Litts, Katie M.; Spaide, Richard F.; Sloan, Kenneth R.; Curcio, Christine A.

2015-01-01

Purpose. To validate a model-driven method (RefMoB) of automatically describing the four outer retinal hyperreflective bands revealed by spectral-domain optical coherence tomography (SDOCT), for comparison with histology of normal macula; to report thickness and position of bands, particularly band 2 (ellipsoid zone [EZ], commonly called IS/OS). Methods. Foveal and superior perifoveal scans of seven SDOCT volumes of five individuals aged 28 to 69 years with healthy maculas were used (seven eyes for validation, five eyes for measurement). RefMoB determines band thickness and position by a multistage procedure that models reflectivities as a summation of Gaussians. Band thickness and positions were compared with those obtained by manual evaluators for the same scans, and compared with an independent published histological dataset. Results. Agreement among manual evaluators was moderate. Relative to manual evaluation, RefMoB reported reduced thickness and vertical shifts in band positions in a band-specific manner for both simulated and empirical data. In foveal and perifoveal scans, band 1 was thick relative to the anatomical external limiting membrane, band 2 aligned with the outer one-third of the anatomical IS ellipsoid, and band 3 (IZ, interdigitation of retinal pigment epithelium and photoreceptors) was cleanly delineated. Conclusions. RefMoB is suitable for automatic description of the location and thickness of the four outer retinal hyperreflective bands. Initial results suggest that band 2 aligns with the outer ellipsoid, thus supporting its recent designation as EZ. Automated and objective delineation of band 3 will help investigations of structural biomarkers of dark-adaptation changes in aging. PMID:26132776

Dendrite Array Disruption by Bubbles during Re-melting in a Microgravity Environment

NASA Technical Reports Server (NTRS)

Grugel, Richard N.

2012-01-01

As part of the Pore Formation and Mobility Investigation (PFMI), Succinonitrile Water alloys consisting of aligned dendritic arrays were re-melted prior to conducting directional solidification experiments in the microgravity environment aboard the International Space Station. Thermocapillary convection initiated by bubbles at the solid-liquid interface during controlled melt back of the alloy was observed to disrupt the initial dendritic alignment. Disruption ranged from detaching large arrays to the transport of small dendrite fragments at the interface. The role of bubble size and origin is discussed along with subsequent consequences upon reinitiating controlled solidification.

Theoretical prediction of a self-forming gallium oxide layer at an n-type GaN/SiO2 interface

NASA Astrophysics Data System (ADS)

Chokawa, Kenta; Narita, Tetsuo; Kikuta, Daigo; Kachi, Tetsu; Shiozaki, Koji; Shiraishi, Kenji

2018-03-01

We examine the energy band diagram at the n-type GaN (n-GaN)/SiO2 interface and show that electron transfer from n-GaN to SiO2 leads to the formation of negatively charged oxygen vacancies in the SiO2, resulting in the self-formation of an n-GaN/Ga2O3/SiO2 structure. On the other hand, it is difficult to automatically form Ga2O3 at a p-type GaN (p-GaN)/SiO2 interface. This electron-transfer-induced self-formation of Ga2O3 causes an interface dipole, which leads to band bending, resulting in an increase in the conduction band offset between GaN and SiO2. Accordingly, by using this self-forming phenomenon, GaN MOSFETs with lower leakage current can be realized.

HARMONIC IN-PAINTING OF COSMIC MICROWAVE BACKGROUND SKY BY CONSTRAINED GAUSSIAN REALIZATION

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kim, Jaiseung; Naselsky, Pavel; Mandolesi, Nazzareno, E-mail: jkim@nbi.dk

The presence of astrophysical emissions between the last scattering surface and our vantage point requires us to apply a foreground mask on cosmic microwave background (CMB) sky maps, leading to large cuts around the Galactic equator and numerous holes. Since many CMB analysis, in particular on the largest angular scales, may be performed on a whole-sky map in a more straightforward and reliable manner, it is of utmost importance to develop an efficient method to fill in the masked pixels in a way compliant with the expected statistical properties and the unmasked pixels. In this Letter, we consider the Montemore » Carlo simulation of a constrained Gaussian field and derive it CMB anisotropy in harmonic space, where a feasible implementation is possible with good approximation. We applied our method to simulated data, which shows that our method produces a plausible whole-sky map, given the unmasked pixels, and a theoretical expectation. Subsequently, we applied our method to the Wilkinson Microwave Anisotropy Probe foreground-reduced maps and investigated the anomalous alignment between quadrupole and octupole components. From our investigation, we find that the alignment in the foreground-reduced maps is even higher than the Internal Linear Combination map. We also find that the V-band map has higher alignment than other bands, despite the expectation that the V-band map has less foreground contamination than other bands. Therefore, we find it hard to attribute the alignment to residual foregrounds. Our method will be complementary to other efforts on in-painting or reconstructing the masked CMB data, and of great use to Planck surveyor and future missions.« less

Band offset engineering of 2DEG oxide systems on Si

NASA Astrophysics Data System (ADS)

Jin, Eric; Kornblum, Lior; Kumah, Divine; Zou, Ke; Broadbridge, Christine; Ngai, Joseph; Ahn, Charles; Walker, Fred

2015-03-01

The discovery of 2-dimensional electron gases (2DEGs) at perovskite oxide interfaces has sparked much interest in recent years due to their large carrier densities when compared with semiconductor heterostructures. For device applications, these oxide systems are plagued by low room temperature electrical mobilities. We present an approach to combine the high carrier density of 2DEG oxides with a higher mobility medium in order to realize the combined benefits of higher mobility and carrier density. We grow epitaxial films of the interfacial oxide system LaTiO3/SrTiO3 (LTO/STO) on silicon by molecular beam epitaxy. Magnetotransport measurements show that the sheet carrier densities of the heterostructures scale with the number of LTO/STO interfaces, consistent with the presence of a 2DEG at each interface. Sheet carrier densities of 8.9 x 1014 cm-2 per interface are measured. Band offsets between the STO and Si are obtained, showing that the conduction band edge of the STO is close in energy to that of silicon, but in a direction that hinders carrier transfer to the silicon substrate. Through modification of the STO/Si interface, we suggest an approach to raise the band offset in order to move the 2DEG from the oxide into the silicon.

Band line-up determination at p- and n-type Al/4H-SiC Schottky interfaces using photoemission spectroscopy

NASA Astrophysics Data System (ADS)

Kohlscheen, J.; Emirov, Y. N.; Beerbom, M. M.; Wolan, J. T.; Saddow, S. E.; Chung, G.; MacMillan, M. F.; Schlaf, R.

2003-09-01

The band lineup of p- and n-type 4H-SiC/Al interfaces was determined using x-ray photoemission spectroscopy (XPS). Al was deposited in situ on ex situ cleaned SiC substrates in several steps starting at 1.2 Å up to 238 Å nominal film thickness. Before growth and after each growth step, the sample surface was characterized in situ by XPS. The analysis of the spectral shifts indicated that during the initial deposition stages the Al films react with the ambient surface contamination layer present on the samples after insertion into vacuum. At higher coverage metallic Al clusters are formed. The band lineups were determined from the analysis of the core level peak shifts and the positions of the valence bands maxima (VBM) depending on the Al overlayer thickness. Shifts of the Si 2p and C 1s XPS core levels occurred to higher (lower) binding energy for the p-(n-)type substrates, which was attributed to the occurrence of band bending due to Fermi-level equilibration at the interface. The hole injection barrier at the p-type interface was determined to be 1.83±0.1 eV, while the n-type interface revealed an electron injection barrier of 0.98±0.1 eV. Due to the weak features in the SiC valence bands measured by XPS, the VBM positions were determined using the Si 2p peak positions. This procedure required the determination of the Si 2p-to-VBM binding energy difference (99.34 eV), which was obtained from additional measurements.

JWST Integrated Science Instrument Module Alignment Optimization Tool

NASA Technical Reports Server (NTRS)

Bos, Brent

2013-01-01

During cryogenic vacuum testing of the James Webb Space Telescope (JWST) Integrated Science Instrument Module (ISIM), the global alignment of the ISIM with respect to the designed interface of the JWST optical telescope element (OTE) will be measured through a series of optical characterization tests. These tests will determine the locations and orientations of the JWST science instrument projected focal surfaces and entrance pupils with respect to their corresponding OTE optical interfaces. If any optical performance non-compliances are identified, the ISIM will be adjusted to improve its performance. In order to understand how to manipulate the ISIM's degrees of freedom properly and to prepare for the ISIM flight model testing, a series of optical-mechanical analyses have been completed to develop and identify the best approaches for bringing a non-compliant ISIM element into compliance. In order for JWST to meet its observatory-level optical requirements and ambitious science goals, the ISIM element has to meet approximately 150 separate optical requirements. Successfully achieving many of those optical requirements depends on the proper alignment of the ISIM element with respect to the OTE. To verify that the ISIM element will meet its optical requirements, a series of cryogenic vacuum tests will be conducted with an OTE Simulator (OSIM). An optical Ray Trace and Geometry Model tool was developed to help solve the multi-dimensional alignment problem. The tool allows the user to determine how best to adjust the alignment of the JWST ISIM with respect to the ideal telescope interfaces so that the approximately 150 ISIM optical performance requirements can be satisfied. This capability has not existed previously.

BAnd offset and magnetic property engineering for epitaxial interfaces: a Monolayer of M2O3 (M=Al, Ga, Sc, Ti, Ni) at the alpha-Fe203/alpha-Cr203 (0001) Interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jaffe, John E; Bachorz, Rafal A; Gutowski, Maciej S

2007-05-01

We have used density functional theory with the gradient corrected exchange-correlation functional PW91 to study the effect of an interfactant layer, where Fe and Cr are replaced by a different metal, on electronic and magnetic properties of an epitaxial interface between -Fe2O3 and -Cr2O3 in the hexagonal (0001) basal plane. We studied a monolayer of M2O3 (M=Al, Ga, Sc, Ti, Ni) sandwiched with 5 layers of chromia and five layers of hematite through epitaxial interfaces of two types, termed “oxygen divided” or “split metal.” We found that both the magnetic and electronic properties of the superlattice are modified by themore » interfactant monolayer. For the split metal interface, which is favored through the growth pattern of chromia and hematite, the band offset can be changed from 0.62 eV (no interfactant) up to 0.90 eV with the Sc2O3 interfactant, and down to –0.51 eV (i.e. the a-Fe2O3/a-Cr2O3 heterojunction changes from Type II to Type I) with the Ti2O3 interfactant, due to a massive interfacial charge transfer. The band gap of the system as a whole remains open for the interfactant monolayers based on Al, Ga, and Sc, but it closes for Ti. For Ni, the split-metal interface has a negative band offset and a small band gap. Thus, nanoscale engineering through layer-by-layer growth will strongly affect the macroscopic properties of this system.« less

Valence and conduction band offsets of β-Ga2O3/AlN heterojunction

NASA Astrophysics Data System (ADS)

Sun, Haiding; Torres Castanedo, C. G.; Liu, Kaikai; Li, Kuang-Hui; Guo, Wenzhe; Lin, Ronghui; Liu, Xinwei; Li, Jingtao; Li, Xiaohang

2017-10-01

Both β-Ga2O3 and wurtzite AlN have wide bandgaps of 4.5-4.9 and 6.1 eV, respectively. We calculated the in-plane lattice mismatch between the (-201) plane of β-Ga2O3 and the (0002) plane of AlN, which was found to be 2.4%. This is the smallest mismatch between β-Ga2O3 and binary III-nitrides which is beneficial for the formation of a high quality β-Ga2O3/AlN heterojunction. However, the valence and conduction band offsets (VBO and CBO) at the β-Ga2O3/AlN heterojunction have not yet been identified. In this study, a very thin (less than 2 nm) β-Ga2O3 layer was deposited on an AlN/sapphire template to form the heterojunction by pulsed laser deposition. High-resolution X-ray photoelectron spectroscopy revealed the core-level (CL) binding energies of Ga 3d and Al 2p with respect to the valence band maximum in individual β-Ga2O3 and AlN layers, respectively. The separation between Ga 3d and Al 2p CLs at the β-Ga2O3/AlN interface was also measured. Eventually, the VBO was found to be -0.55 ± 0.05 eV. Consequently, a staggered-gap (type II) heterojunction with a CBO of -1.75 ± 0.05 eV was determined. The identification of the band alignment of the β-Ga2O3/AlN heterojunction could facilitate the design of optical and electronic devices based on these and related alloys.

Oxidation of SiC

NASA Astrophysics Data System (ADS)

Cooper, James A.

1997-03-01

SiC is a wide band gap hexagonal anisotropic semiconductor which is attractive for use in high voltage, high temperature, or high power applications. SiC is also the only compound semiconductor that can be thermally oxidized to form SiO_2, making it possible to construct many conventional MOS devices in this material. The electrical quality of the SiO_2/SiC interface is far from ideal, however, and considerable research is presently directed to understanding and improving this interface. Electrical characterization of the SiC MOS interface is complicated by the wide band gap, since most interface states are energetically too far removed from the conduction or valence bands to respond to electrical stimulation at room temperature. Moreover, very little information is yet available on the properties of the MOS interface on the 4H polytype of SiC (preferred because of it's higher bulk electron mobility) or on interfaces on crystalline surfaces perpendicular to the basal plane (where an equal number of Si and C atoms are present). Finally, electron mobilities in inversion layers on 4H-SiC reported to date are anomolously low, especially in consideration of the relatively high bulk mobilities in this polytype. In this talk we will discuss MOS characterization techniques for wide band gap semiconductors and review the current understanding of the physics of the MOS interface on thermally oxidized SiC.

Size-tunable band alignment and optoelectronic properties of transition metal dichalcogenide van der Waals heterostructures

NASA Astrophysics Data System (ADS)

Zhao, Yipeng; Yu, Wangbing; Ouyang, Gang

2018-01-01

2D transition metal dichalcogenide (TMDC)-based heterostructures exhibit several fascinating properties that can address the emerging market of energy conversion and storage devices. Current achievements show that the vertical stacked TMDC heterostructures can form type II band alignment and possess significant optoelectronic properties. However, a detailed analytical understanding of how to quantify the band alignment and band offset as well as the optimized power conversion efficiency (PCE) is still lacking. Herein, we propose an analytical model to exhibit the PCEs of TMDC van der Waals (vdW) heterostructures and explore the intrinsic mechanism of photovoltaic conversion based on the detailed balance principle and atomic-bond-relaxation correlation mechanism. We find that the PCE of monolayer MoS2/WSe2 can be up to 1.70%, and that of the MoS2/WSe2 vdW heterostructures increases with thickness, owing to increasing optical absorption. Moreover, the results are validated by comparing them with the available evidence, providing realistic efficiency targets and design principles. Highlights • Both electronic and optoelectronic models are developed for vertical stacked MoS2/WSe2 heterostructures. • The underlying mechanism on size effect of electronic and optoelectronic properties for vertical stacked MoS2/WSe2 heterostructures is clarified. • The macroscopically measurable quantities and the microscopical bond identities are connected.

Fiber optics welder having movable aligning mirror

DOEpatents

Higgins, Robert W.; Robichaud, Roger E.

1981-01-01

A system for welding fiber optic waveguides together. The ends of the two fibers to be joined together are accurately, collinearly aligned in a vertical orientation and subjected to a controlled, diffuse arc to effect welding and thermal conditioning. A front-surfaced mirror mounted at a 45.degree. angle to the optical axis of a stereomicroscope mounted for viewing the junction of the ends provides two orthogonal views of the interface during the alignment operation.

Periodic dielectric structure for production of photonic band gap and method for fabricating the same

DOEpatents

Ozbay, Ekmel; Tuttle, Gary; Michel, Erick; Ho, Kai-Ming; Biswas, Rana; Chan, Che-Ting; Soukoulis, Costas

1995-01-01

A method for fabricating a periodic dielectric structure which exhibits a photonic band gap. Alignment holes are formed in a wafer of dielectric material having a given crystal orientation. A planar layer of elongate rods is then formed in a section of the wafer. The formation of the rods includes the step of selectively removing the dielectric material of the wafer between the rods. The formation of alignment holes and layers of elongate rods and wafers is then repeated to form a plurality of patterned wafers. A stack of patterned wafers is then formed by rotating each successive wafer with respect to the next-previous wafer, and then placing the successive wafer on the stack. This stacking results in a stack of patterned wafers having a four-layer periodicity exhibiting a photonic band gap.

Dorsal surgical stabilisation using tension bands for treatment of traumatic atlanto-occipital instability in a cat.

PubMed

Vedrine, B; Maurin, M P

2017-12-01

An atlanto-occipital instability secondary to a dog bite was diagnosed in a 4-year-old Persian cat. Dorsal stabilisation of the instability was made with two OrthoFiber prostheses (Securos), which were used as tension bands between the nuchal crests of the occipital bone and the spinous process of the axis. Total recovery was achieved 4 days after surgery. Normal alignment of the atlanto-occipital joint was observed on survey radiographs taken 6 weeks post-surgery. Although the right loop had failed, the alignment was still normal and no neurological after-effects could be identified. Dorsal divergent tension bands between the nuchal crests of the occipital bone and the spinous process of the axis can be used to stabilise traumatic atlanto-occipital instability. © 2017 Australian Veterinary Association.

Using TiO2 as a conductive protective layer for photocathodic H2 evolution.

PubMed

Seger, Brian; Pedersen, Thomas; Laursen, Anders B; Vesborg, Peter C K; Hansen, Ole; Chorkendorff, Ib

2013-01-23

Surface passivation is a general issue for Si-based photoelectrodes because it progressively hinders electron conduction at the semiconductor/electrolyte interface. In this work, we show that a sputtered 100 nm TiO(2) layer on top of a thin Ti metal layer may be used to protect an n(+)p Si photocathode during photocatalytic H(2) evolution. Although TiO(2) is a semiconductor, we show that it behaves like a metallic conductor would under photocathodic H(2) evolution conditions. This behavior is due to the fortunate alignment of the TiO(2) conduction band with respect to the hydrogen evolution potential, which allows it to conduct electrons from the Si while simultaneously protecting the Si from surface passivation. By using a Pt catalyst the electrode achieves an H(2) evolution onset of 520 mV vs NHE and a Tafel slope of 30 mV when illuminated by the red part (λ > 635 nm) of the AM 1.5 spectrum. The saturation photocurrent (H(2) evolution) was also significantly enhanced by the antireflective properties of the TiO(2) layer. It was shown that with proper annealing conditions these electrodes could run 72 h without significant degradation. An Fe(2+)/Fe(3+) redox couple was used to help elucidate details of the band diagram.

A Grand Challenge for CMOS Scaling: Alternate Gate Dielectrics

NASA Astrophysics Data System (ADS)

Wallace, Robert M.

2001-03-01

Many materials systems are currently under consideration as potential replacements for SiO2 as the gate dielectric material for sub-0.13 um complementary metal oxide semiconductor (CMOS) technology. The prospect of replacing SiO2 is a formidable task because the alternate gate dielectric must provide many properties that are, at a minimum, comparable to those of SiO2 yet with a much higher permittivity. A systematic examination of the required performance of gate dielectrics suggests that the key properties to consider in the selection an alternative gate dielectric candidate are (a) permittivity, band gap and band alignment to silicon, (b) thermodynamic stability, (c) film morphology, (d) interface quality, (e) compatibility with the current or expected materials to be used in processing for CMOS devices, (f) process compatibility, and (g) reliability. Many dielectrics appear favorable in some of these areas, but very few materials are promising with respect to all of these guidelines. We will review the performance requirements for materials associated with CMOS scaling, the challenges associated with these requirements, and the state-of-the-art in current research for alternate gate dielectrics. The requirements for process integration compatibility are remarkably demanding, and any serious candidates will emerge only through continued, intensive investigation.

Controllable Photovoltaic Effect of Microarray Derived from Epitaxial Tetragonal BiFeO3 Films.

PubMed

Lu, Zengxing; Li, Peilian; Wan, Jian-Guo; Huang, Zhifeng; Tian, Guo; Pan, Danfeng; Fan, Zhen; Gao, Xingsen; Liu, Jun-Ming

2017-08-16

Recently, the ferroelectric photovoltaic (FePV) effect has attracted great interest due to its potential in developing optoelectronic devices such as solar cell and electric-optical sensors. It is important for actual applications to realize a controllable photovoltaic process in ferroelectric-based materials. In this work, we prepared well-ordered microarrays based on epitaxially tetragonal BiFeO 3 (T-BFO) films by the pulsed laser deposition technique. The polarization-dependent photocurrent image was directly observed by a conductive atomic force microscope under ultraviolet illumination. By choosing a suitable buffer electrode layer and controlling the ferroelectric polarization in the T-BFO layer, we realized the manipulation of the photovoltaic process. Moreover, based on the analysis of the band structure, we revealed the mechanism of manipulating the photovoltaic process and attributed it to the competition between two key factors, i.e., the internal electric field caused by energy band alignments at interfaces and the depolarization field induced by the ferroelectric polarization in T-BFO. This work is very meaningful for deeply understanding the photovoltaic process of BiFeO 3 -based devices at the microscale and provides us a feasible avenue for developing data storage or logic switching microdevices based on the FePV effect.

Interface states and internal photoemission in p-type GaAs metal-oxide-semiconductor surfaces

NASA Technical Reports Server (NTRS)

Kashkarov, P. K.; Kazior, T. E.; Lagowski, J.; Gatos, H. C.

1983-01-01

An interface photodischarge study of p-type GaAs metal-oxide-semiconductor (MOS) structures revealed the presence of deep interface states and shallow donors and acceptors which were previously observed in n-type GaAs MOS through sub-band-gap photoionization transitions. For higher photon energies, internal photoemission was observed, i.e., injection of electrons to the conduction band of the oxide from either the metal (Au) or from the GaAs valence band; the threshold energies were found to be 3.25 and 3.7 + or - 0.1 eV, respectively. The measured photoemission current exhibited a thermal activation energy of about 0.06 eV, which is consistent with a hopping mechanism of electron transport in the oxide.

Internal Photoemission at Interaces of ALD TaiOx Insulating Layers Deposited on Si, InP and In0.53Ga0.47As

NASA Astrophysics Data System (ADS)

Chou, H. Y.; Afanas'ev, V. V.; Thoan, N. H.; Adelmann, C.; Lin, H. C.; Houssa, M.; Stesmans, A.

2012-12-01

Electrical analysis of interfaces of (100)Si, (100)InP, and (100)In0.53Ga0.47As with TaSiOx (Ta/Si≈1) films atomic-layer deposited using SiCl4, TaCl5, and H2O precursors suggests Ta silicate as a good insulating and surface passivating layer on all three semiconductors. However, when a positive voltage is applied to the top metal electrode in a metal/ TaSiOx /semiconductor configuration, considerable hysteresis of the capacitance-voltage curves, both at 300 and 77 K, is universally observed indicating electron injection and trapping in the insulator. To shed some light on the origin of this charge instability, we analyzed interface band alignment of the studied interfaces using the spectroscopies of internal photoemission and photoconductivity measurements. The latter reveals that independently of the semiconductor substrate material, TaSiOx layers exhibit a bandgap of only 4.5±0.1 eV, typical for a Ta2O5 network. The density of electron states associated with this narrow-gap network may account for the enhanced electron injection and trapping. Furthermore, while a sufficiently high energy barrier for electrons between Si and TaSiOx (3.1±0.1 eV) is found, much lower IPE thresholds are encountered at the (100)InP/TaSiOx and (100) In0.53Ga0.47As/TaSiOx interfaces, i.e., 2.4 and 2.0 eV, respectively. The lower barrier may be related by the formation of narrow-gap In-rich interlayers between AIIIBV semiconductors and TaSiOx.

van der Waals Heterostructures with High Accuracy Rotational Alignment.

PubMed

Kim, Kyounghwan; Yankowitz, Matthew; Fallahazad, Babak; Kang, Sangwoo; Movva, Hema C P; Huang, Shengqiang; Larentis, Stefano; Corbet, Chris M; Taniguchi, Takashi; Watanabe, Kenji; Banerjee, Sanjay K; LeRoy, Brian J; Tutuc, Emanuel

2016-03-09

We describe the realization of van der Waals (vdW) heterostructures with accurate rotational alignment of individual layer crystal axes. We illustrate the approach by demonstrating a Bernal-stacked bilayer graphene formed using successive transfers of monolayer graphene flakes. The Raman spectra of this artificial bilayer graphene possess a wide 2D band, which is best fit by four Lorentzians, consistent with Bernal stacking. Scanning tunneling microscopy reveals no moiré pattern on the artificial bilayer graphene, and tunneling spectroscopy as a function of gate voltage reveals a constant density of states, also in agreement with Bernal stacking. In addition, electron transport probed in dual-gated samples reveals a band gap opening as a function of transverse electric field. To illustrate the applicability of this technique to realize vdW heterostructuctures in which the functionality is critically dependent on rotational alignment, we demonstrate resonant tunneling double bilayer graphene heterostructures separated by hexagonal boron-nitride dielectric.

Alignment of CH{sub 3}F in para-H{sub 2} crystal studied by IR quantum cascade laser polarization spectroscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kawasaki, Hiroyuki; Mizoguchi, Asao; Kanamori, Hideto

In order to investigate the alignment of CH{sub 3}F in para-H{sub 2} crystals, high resolution polarization spectroscopy of the ν{sub 3} vibrational band is studied using a quantum cascade laser at 1040 cm{sup −1}. It is found that the main and satellite series of peaks in the ν{sub 3} vibrational band of CH{sub 3}F have the same polarization dependence. This result supports the previously proposed cluster model with ortho-H{sub 2} in first and second nearest neighbor sites. The observed polarization dependence function is well described by a simple six-axis void model in which CH{sub 3}F is not aligned along themore » c-axis of the crystal but tilted to 64.9(3)° from it.« less

Polarization-dependent interfacial coupling modulation of ferroelectric photovoltaic effect in PZT-ZnO heterostructures

NASA Astrophysics Data System (ADS)

Pan, Dan-Feng; Bi, Gui-Feng; Chen, Guang-Yi; Zhang, Hao; Liu, Jun-Ming; Wang, Guang-Hou; Wan, Jian-Guo

2016-03-01

Recently, ferroelectric perovskite oxides have drawn much attention due to potential applications in the field of solar energy conversion. However, the power conversion efficiency of ferroelectric photovoltaic effect currently reported is far below the expectable value. One of the crucial problems lies in the two back-to-back Schottky barriers, which are formed at the ferroelectric-electrode interfaces and blocking most of photo-generated carriers to reach the outside circuit. Herein, we develop a new approach to enhance the ferroelectric photovoltaic effect by introducing the polarization-dependent interfacial coupling effect. Through inserting a semiconductor ZnO layer with spontaneous polarization into the ferroelectric ITO/PZT/Au film, a p-n junction with strong polarization-dependent interfacial coupling effect is formed. The power conversion efficiency of the heterostructure is improved by nearly two orders of magnitude and the polarization modulation ratio is increased about four times. It is demonstrated that the polarization-dependent interfacial coupling effect can give rise to a great change in band structure of the heterostructure, not only producing an aligned internal electric field but also tuning both depletion layer width and potential barrier height at PZT-ZnO interface. This work provides an efficient way in developing highly efficient ferroelectric-based solar cells and novel optoelectronic memory devices.

Polarization-dependent interfacial coupling modulation of ferroelectric photovoltaic effect in PZT-ZnO heterostructures.

PubMed

Pan, Dan-Feng; Bi, Gui-Feng; Chen, Guang-Yi; Zhang, Hao; Liu, Jun-Ming; Wang, Guang-Hou; Wan, Jian-Guo

2016-03-08

Recently, ferroelectric perovskite oxides have drawn much attention due to potential applications in the field of solar energy conversion. However, the power conversion efficiency of ferroelectric photovoltaic effect currently reported is far below the expectable value. One of the crucial problems lies in the two back-to-back Schottky barriers, which are formed at the ferroelectric-electrode interfaces and blocking most of photo-generated carriers to reach the outside circuit. Herein, we develop a new approach to enhance the ferroelectric photovoltaic effect by introducing the polarization-dependent interfacial coupling effect. Through inserting a semiconductor ZnO layer with spontaneous polarization into the ferroelectric ITO/PZT/Au film, a p-n junction with strong polarization-dependent interfacial coupling effect is formed. The power conversion efficiency of the heterostructure is improved by nearly two orders of magnitude and the polarization modulation ratio is increased about four times. It is demonstrated that the polarization-dependent interfacial coupling effect can give rise to a great change in band structure of the heterostructure, not only producing an aligned internal electric field but also tuning both depletion layer width and potential barrier height at PZT-ZnO interface. This work provides an efficient way in developing highly efficient ferroelectric-based solar cells and novel optoelectronic memory devices.

Polarization-dependent interfacial coupling modulation of ferroelectric photovoltaic effect in PZT-ZnO heterostructures

PubMed Central

Pan, Dan-Feng; Bi, Gui-Feng; Chen, Guang-Yi; Zhang, Hao; Liu, Jun-Ming; Wang, Guang-Hou; Wan, Jian-Guo

2016-01-01

Recently, ferroelectric perovskite oxides have drawn much attention due to potential applications in the field of solar energy conversion. However, the power conversion efficiency of ferroelectric photovoltaic effect currently reported is far below the expectable value. One of the crucial problems lies in the two back-to-back Schottky barriers, which are formed at the ferroelectric-electrode interfaces and blocking most of photo-generated carriers to reach the outside circuit. Herein, we develop a new approach to enhance the ferroelectric photovoltaic effect by introducing the polarization-dependent interfacial coupling effect. Through inserting a semiconductor ZnO layer with spontaneous polarization into the ferroelectric ITO/PZT/Au film, a p-n junction with strong polarization-dependent interfacial coupling effect is formed. The power conversion efficiency of the heterostructure is improved by nearly two orders of magnitude and the polarization modulation ratio is increased about four times. It is demonstrated that the polarization-dependent interfacial coupling effect can give rise to a great change in band structure of the heterostructure, not only producing an aligned internal electric field but also tuning both depletion layer width and potential barrier height at PZT-ZnO interface. This work provides an efficient way in developing highly efficient ferroelectric-based solar cells and novel optoelectronic memory devices. PMID:26954833

The crystallography of hydride formation in zirconium: II. the δ → ɛ transformation

NASA Astrophysics Data System (ADS)

Cassidy, M. P.; Wayman, C. M.

1980-12-01

The phenomenological crystallographic theory of martensitic transformations has been applied to the transformation from δ (fcc) to ɛ (fct) zirconium hydride, using published lattice parameters. The habit plane, orientation relationship, lattice invariant shear, and interface characteristics were determined by transmission electron microscopy and diffraction. The shape strain was observed by interference microscopy. Good agreement between the predictions of the theory and the measured crystallography was obtained. The predicted and observed lattice invariant shear was twinning on 101. These twins which are found within alternating bands of hydride variants produce a herringbone morphology, and the bands produce a roof gable type of surface relief. For a given plate, the measured habit plane, twin plane, unique Bain contraction axis, and orientation relationship were mutually consistent with the respective predictions for a single variant. The magnitude of the lattice invariant shear was in excellent agreement with the predicted value. The interfaces separating the e hydride bands were found to be of two types, which alternated, often filling an entire grain. One of these, termed a spear interface, was found to be a twin plane, across which the twinned regions of the two bands “matched-up”. The other, termed an impingement interface, was found to have twin regions which did not “match-up”. This morphology can be explained as a pair of ɛ-hydride plates which share a spear interface. When two growing spears impinge, the resulting impingement interface is of the second type.

Structure and properties of a model conductive filament/host oxide interface in HfO2-based ReRAM

NASA Astrophysics Data System (ADS)

Padilha, A. C. M.; McKenna, K. P.

2018-04-01

Resistive random-access memory (ReRAM) is a promising class of nonvolatile memory capable of storing information via its resistance state. In the case of hafnium oxide-based devices, experimental evidence shows that a conductive oxygen-deficient filament is formed and broken inside of the device by oxygen migration, leading to switching of its resistance state. However, little is known about the nature of this conductive phase, its interface with the host oxide, or the associated interdiffusion of oxygen, presenting a challenge to understanding the switching mechanism and device properties. To address these problems, we present atomic-scale first-principles simulations of a prototypical conductive phase (HfO), the electronic properties of its interface with HfO2, as well as stability with respect to oxygen diffusion across the interface. We show that the conduction-band offset between HfO and HfO2 is 1.3 eV, smaller than typical electrode-HfO2 band offsets, suggesting that positive charging and band bending should occur at the conductive filament-HfO2 interface. We also show that transfer of oxygen across the interface, from HfO2 into HfO, costs around 1.2 eV per atom and leads to a gradual opening of the HfO band gap, and hence disruption of the electrical conductivity. These results provide invaluable insights into understanding the switching mechanism for HfO2-based ReRAM.

Development of Camera Model and Geometric Calibration/validation of Xsat IRIS Imagery

NASA Astrophysics Data System (ADS)

Kwoh, L. K.; Huang, X.; Tan, W. J.

2012-07-01

XSAT, launched on 20 April 2011, is the first micro-satellite designed and built in Singapore. It orbits the Earth at altitude of 822 km in a sun synchronous orbit. The satellite carries a multispectral camera IRIS with three spectral bands - 0.52~0.60 mm for Green, 0.63~0.69 mm for Red and 0.76~0.89 mm for NIR at 12 m resolution. In the design of IRIS camera, the three bands were acquired by three lines of CCDs (NIR, Red and Green). These CCDs were physically separated in the focal plane and their first pixels not absolutely aligned. The micro-satellite platform was also not stable enough to allow for co-registration of the 3 bands with simple linear transformation. In the camera model developed, this platform stability was compensated with 3rd to 4th order polynomials for the satellite's roll, pitch and yaw attitude angles. With the camera model, the camera parameters such as the band to band separations, the alignment of the CCDs relative to each other, as well as the focal length of the camera can be validated or calibrated. The results of calibration with more than 20 images showed that the band to band along-track separation agreed well with the pre-flight values provided by the vendor (0.093° and 0.046° for the NIR vs red and for green vs red CCDs respectively). The cross-track alignments were 0.05 pixel and 5.9 pixel for the NIR vs red and green vs red CCDs respectively. The focal length was found to be shorter by about 0.8%. This was attributed to the lower operating temperature which XSAT is currently operating. With the calibrated parameters and the camera model, a geometric level 1 multispectral image with RPCs can be generated and if required, orthorectified imagery can also be produced.

Ab initio density functional theory study on the atomic and electronic structure of GaP/Si(001) heterointerfaces

NASA Astrophysics Data System (ADS)

Romanyuk, O.; Supplie, O.; Susi, T.; May, M. M.; Hannappel, T.

2016-10-01

The atomic and electronic band structures of GaP/Si(001) heterointerfaces were investigated by ab initio density functional theory calculations. Relative total energies of abrupt interfaces and mixed interfaces with Si substitutional sites within a few GaP layers were derived. It was found that Si diffusion into GaP layers above the first interface layer is energetically unfavorable. An interface with Si/Ga substitution sites in the first layer above the Si substrate is energetically the most stable one in thermodynamic equilibrium. The electronic band structure of the epitaxial GaP/Si(001) heterostructure terminated by the (2 ×2 ) surface reconstruction consists of surface and interface electronic states in the common band gap of two semiconductors. The dispersion of the states is anisotropic and differs for the abrupt Si-Ga, Si-P, and mixed interfaces. Ga 2 p , P 2 p , and Si 2 p core-level binding-energy shifts were computed for the abrupt and the lowest-energy heterointerface structures. Negative and positive core-level shifts due to heterovalent bonds at the interface are predicted for the abrupt Si-Ga and Si-P interfaces, respectively. The distinct features in the heterointerface electronic structure and in the core-level shifts open new perspectives in the experimental characterization of buried polar-on-nonpolar semiconductor heterointerfaces.

The α-helix alignment of proteins in water solution toward a high-frequency electromagnetic field: A FTIR spectroscopy study.

PubMed

Calabrò, Emanuele; Magazù, Salvatore

2017-01-01

The aim of this article was to study the effects of mobile phone electromagnetic waves at 1750 MHz on the Amide I and Amide II vibration bands of some proteins in bidistilled water solution by means of Fourier transform infrared (FTIR) spectroscopy and Fourier self-deconvolution (FSD) analysis. The proteins that were used for the experiment were hemoglobin, myoglobin, bovine serum albumin and lysozyme. The exposure system consisted of microwaves emitted by an operational mobile phone at the frequency at 1750 MHz at the average power density of 1 W/m 2 . Exposed and control samples were analyzed using FTIR spectroscopy and FSD analysis. The main result was that Amide I band of the proteins that were used increased significantly (p < 0.05) after 4 h of exposure to MWs, whereas Amide II band did not change significantly. This result can be explained assuming that the α-helix structure of the proteins aligned itself with the direction of the electromagnetic field due to the alignment of C = O stretching and N - H bending ligands that are oriented along with the α-helix axis that give rise to the Amide I mode.

Understanding the electronic structure of CdSe quantum dot-fullerene (C{sub 60}) hybrid nanostructure for photovoltaic applications

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarkar, Sunandan; Rajbanshi, Biplab; Sarkar, Pranab, E-mail: pranab.sarkar@visva-bharati.ac.in

2014-09-21

By using the density-functional tight binding method, we studied the electronic structure of CdSe quantum dot(QD)-buckminsterfullerene (C{sub 60}) hybrid systems as a function of both the size of the QD and concentration of the fullerene molecule. Our calculation reveals that the lowest unoccupied molecular orbital energy level of the hybrid CdSeQD-C{sub 60} systems lies on the fullerene moiety, whereas the highest occupied molecular orbital (HOMO) energy level lies either on the QD or the fullerene depending on size of the CdSe QD. We explored the possibility of engineering the energy level alignment by varying the size of the CdSe QD.more » With increase in size of the QD, the HOMO level is shifted upward and crosses the HOMO level of the C{sub 60}-thiol molecule resulting transition from the type-I to type-II band energy alignment. The density of states and charge density plot support these types of band gap engineering of the CdSe-C{sub 60} hybrid systems. This type II band alignment indicates the possibility of application of this nanohybrid for photovoltaic purpose.« less

Origin of the energy level alignment at organic/organic interfaces: The role of structural defects

NASA Astrophysics Data System (ADS)

Bussolotti, Fabio; Yang, Jinpeng; Hinderhofer, Alexander; Huang, Yuli; Chen, Wei; Kera, Satoshi; Wee, Andrew T. S.; Ueno, Nobuo

2014-03-01

In this paper, the electronic properties of as-deposited and N2-exposedCuPc/F16CuPc interface, a prototype system for organic photovoltaic applications, are investigated by using ultralow background, high-sensitivity photoemission spectroscopy. It is found that (i) N2 exposure significantly modifies the energy level alignment (ELA) at the interface between CuPc and F16CuPc layer and (ii) the direction of the N2-induced energy level shift of the CuPc depends on the position of the Fermi level (EF) in the CuPc highest occupied molecular orbital-lowest unoccupied molecular orbital gap of the as-deposited film. These observations are related to the changes in the density of gap states (DOGS) produced by structural imperfections in the molecular packing geometry, as introduced by the N2 penetration into the CuPc layer. This result demonstrates the key role of structure-induced DOGS in controlling the ELA at organic/organic interfaces.

Optical switch based on the electrically controlled liquid crystal interface.

PubMed

Komar, Andrei A; Tolstik, Alexei L; Melnikova, Elena A; Muravsky, Alexander A

2015-06-01

The peculiarities of the linearly polarized light beam reflection at the interface within the bulk of a nematic liquid crystal (NLC) cell with different orientations of the director are analyzed. Two methods to create the interface are considered. Combination of the planar and homeotropic orientations of the NLC director is realized by means of a spatially structured electrode under the applied voltage. In-plane patterned azimuthal alignment of the NLC director is created by the patterned rubbing alignment technique. All possible orthogonal orientations of the LC director are considered; the configurations for realization of total internal reflection are determined. The revealed relationship between the propagation of optical beams in a liquid crystal material and polarization of laser radiation has enabled realization of the spatial separation for the orthogonally polarized light beams at the interface between two regions of NLC with different director orientations (domains). Owing to variations in the applied voltage and, hence, in the refractive index gradient, the light beam propagation directions may be controlled electrically.

The isotype ZnO/SiC heterojunction prepared by molecular beam epitaxy--A chemical inert interface with significant band discontinuities.

PubMed

Zhang, Yufeng; Lin, Nanying; Li, Yaping; Wang, Xiaodan; Wang, Huiqiong; Kang, Junyong; Wilks, Regan; Bär, Marcus; Mu, Rui

2016-03-15

ZnO/SiC heterojunctions show great potential for various optoelectronic applications (e.g., ultraviolet light emitting diodes, photodetectors, and solar cells). However, the lack of a detailed understanding of the ZnO/SiC interface prevents an efficient and rapid optimization of these devices. Here, intrinsic (but inherently n-type) ZnO were deposited via molecular beam epitaxy on n-type 6H-SiC single crystalline substrates. The chemical and electronic structure of the ZnO/SiC interfaces were characterized by ultraviolet/x-ray photoelectron spectroscopy and x-ray excited Auger electron spectroscopy. In contrast to the ZnO/SiC interface prepared by radio frequency magnetron sputtering, no willemite-like zinc silicate interface species is present at the MBE-ZnO/SiC interface. Furthermore, the valence band offset at the abrupt ZnO/SiC interface is experimentally determined to be (1.2 ± 0.3) eV, suggesting a conduction band offset of approximately 0.8 eV, thus explaining the reported excellent rectifying characteristics of isotype ZnO/SiC heterojunctions. These insights lead to a better comprehension of the ZnO/SiC interface and show that the choice of deposition route might offer a powerful means to tailor the chemical and electronic structures of the ZnO/SiC interface, which can eventually be utilized to optimize related devices.

The isotype ZnO/SiC heterojunction prepared by molecular beam epitaxy – A chemical inert interface with significant band discontinuities

PubMed Central

Zhang, Yufeng; Lin, Nanying; Li, Yaping; Wang, Xiaodan; Wang, Huiqiong; Kang, Junyong; Wilks, Regan; Bär, Marcus; Mu, Rui

2016-01-01

ZnO/SiC heterojunctions show great potential for various optoelectronic applications (e.g., ultraviolet light emitting diodes, photodetectors, and solar cells). However, the lack of a detailed understanding of the ZnO/SiC interface prevents an efficient and rapid optimization of these devices. Here, intrinsic (but inherently n-type) ZnO were deposited via molecular beam epitaxy on n–type 6H-SiC single crystalline substrates. The chemical and electronic structure of the ZnO/SiC interfaces were characterized by ultraviolet/x-ray photoelectron spectroscopy and x-ray excited Auger electron spectroscopy. In contrast to the ZnO/SiC interface prepared by radio frequency magnetron sputtering, no willemite-like zinc silicate interface species is present at the MBE-ZnO/SiC interface. Furthermore, the valence band offset at the abrupt ZnO/SiC interface is experimentally determined to be (1.2 ± 0.3) eV, suggesting a conduction band offset of approximately 0.8 eV, thus explaining the reported excellent rectifying characteristics of isotype ZnO/SiC heterojunctions. These insights lead to a better comprehension of the ZnO/SiC interface and show that the choice of deposition route might offer a powerful means to tailor the chemical and electronic structures of the ZnO/SiC interface, which can eventually be utilized to optimize related devices. PMID:26976240

Design of practical alignment device in KSTAR Thomson diagnostic

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lee, J. H., E-mail: jhlee@nfri.re.kr; University of Science and Technology; Lee, S. H.

2016-11-15

The precise alignment of the laser path and collection optics in Thomson scattering measurements is essential for accurately determining electron temperature and density in tokamak experiments. For the last five years, during the development stage, the KSTAR tokamak’s Thomson diagnostic system has had alignment fibers installed in its optical collection modules, but these lacked a proper alignment detection system. In order to address these difficulties, an alignment verifying detection device between lasers and an object field of collection optics is developed. The alignment detection device utilizes two types of filters: a narrow laser band wavelength for laser, and a broadmore » wavelength filter for Thomson scattering signal. Four such alignment detection devices have been successfully developed for the KSTAR Thomson scattering system in this year, and these will be tested in KSTAR experiments in 2016. In this paper, we present the newly developed alignment detection device for KSTAR’s Thomson scattering diagnostics.« less

Design of practical alignment device in KSTAR Thomson diagnostic.

PubMed

Lee, J H; Lee, S H; Yamada, I

2016-11-01

The precise alignment of the laser path and collection optics in Thomson scattering measurements is essential for accurately determining electron temperature and density in tokamak experiments. For the last five years, during the development stage, the KSTAR tokamak's Thomson diagnostic system has had alignment fibers installed in its optical collection modules, but these lacked a proper alignment detection system. In order to address these difficulties, an alignment verifying detection device between lasers and an object field of collection optics is developed. The alignment detection device utilizes two types of filters: a narrow laser band wavelength for laser, and a broad wavelength filter for Thomson scattering signal. Four such alignment detection devices have been successfully developed for the KSTAR Thomson scattering system in this year, and these will be tested in KSTAR experiments in 2016. In this paper, we present the newly developed alignment detection device for KSTAR's Thomson scattering diagnostics.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Koryazhkina, M. N., E-mail: mahavenok@mail.ru; Tikhov, S. V.; Gorshkov, O. N.

It is shown that the formation of Au nanoparticles at the insulator–silicon interface in structures with a high density of surface states results in a shift of the Fermi-level pinning energy at this interface towards the valence-band ceiling in silicon and in increasing the surface-state density at energies close to the Fermi level. In this case, a band with a peak at 0.85 eV arises on the photosensivity curves of the capacitor photovoltage, which is explained by the photoemission of electrons from the formed Au-nanoparticle electron states near the valence-band ceiling in silicon.

KISS for STRAP: user extensions for a protein alignment editor.

PubMed

Gille, Christoph; Lorenzen, Stephan; Michalsky, Elke; Frömmel, Cornelius

2003-12-12

The Structural Alignment Program STRAP is a comfortable comprehensive editor and analyzing tool for protein alignments. A wide range of functions related to protein sequences and protein structures are accessible with an intuitive graphical interface. Recent features include mapping of mutations and polymorphisms onto structures and production of high quality figures for publication. Here we address the general problem of multi-purpose program packages to keep up with the rapid development of bioinformatical methods and the demand for specific program functions. STRAP was remade implementing a novel design which aims at Keeping Interfaces in STRAP Simple (KISS). KISS renders STRAP extendable to bio-scientists as well as to bio-informaticians. Scientists with basic computer skills are capable of implementing statistical methods or embedding existing bioinformatical tools in STRAP themselves. For bio-informaticians STRAP may serve as an environment for rapid prototyping and testing of complex algorithms such as automatic alignment algorithms or phylogenetic methods. Further, STRAP can be applied as an interactive web applet to present data related to a particular protein family and as a teaching tool. JAVA-1.4 or higher. http://www.charite.de/bioinf/strap/

Dense Vertically Aligned Copper Nanowire Composites as High Performance Thermal Interface Materials.

PubMed

Barako, Michael T; Isaacson, Scott G; Lian, Feifei; Pop, Eric; Dauskardt, Reinhold H; Goodson, Kenneth E; Tice, Jesse

2017-12-06

Thermal interface materials (TIMs) are essential for managing heat in modern electronics, and nanocomposite TIMs can offer critical improvements. Here, we demonstrate thermally conductive, mechanically compliant TIMs based on dense, vertically aligned copper nanowires (CuNWs) embedded into polymer matrices. We evaluate the thermal and mechanical characteristics of 20-25% dense CuNW arrays with and without polydimethylsiloxane infiltration. The thermal resistance achieved is below 5 mm 2 K W -1 , over an order of magnitude lower than commercial heat sink compounds. Nanoindentation reveals that the nonlinear deformation mechanics of this TIM are influenced by both the CuNW morphology and the polymer matrix. We also implement a flip-chip bonding protocol to directly attach CuNW composites to copper surfaces, as required in many thermal architectures. Thus, we demonstrate a rational design strategy for nanocomposite TIMs that simultaneously retain the high thermal conductivity of aligned CuNWs and the mechanical compliance of a polymer.

Empowering Later Adulthood Music Education: A Case Study of a Rock Band for Third-Age Learners

ERIC Educational Resources Information Center

Laes, Tuulikki

2015-01-01

This article presents a case study of a group of approximately 70-year-old women who are learning to play rock band instruments in a formal music school context. The study examines the individual and shared meanings that the participants assigned to taking part in the rock band. The study aligns with John Dewey's view that the meanings of present…

Electrical and band structural analyses of Ti1-x Al x O y films grown by atomic layer deposition on p-type GaAs

NASA Astrophysics Data System (ADS)

An, Youngseo; Mahata, Chandreswar; Lee, Changmin; Choi, Sungho; Byun, Young-Chul; Kang, Yu-Seon; Lee, Taeyoon; Kim, Jiyoung; Cho, Mann-Ho; Kim, Hyoungsub

2015-10-01

Amorphous Ti1-x Al x O y films in the Ti-oxide-rich regime (x  <  0.5) were deposited on p-type GaAs via atomic layer deposition with titanium isopropoxide, trimethylaluminum, and H2O precursor chemistry. The electrical properties and energy band alignments were examined for the resulting materials with their underlying substrates, and significant frequency dispersion was observed in the accumulation region of the Ti-oxide-rich Ti1-x Al x O y films. Although a further reduction in the frequency dispersion and leakage current (under gate electron injection) could be somewhat achieved through a greater addition of Al-oxide in the Ti1-x Al x O y film, the simultaneous decrease in the dielectric constant proved problematic in finding an optimal composition for application as a gate dielectric on GaAs. The spectroscopic band alignment measurements of the Ti-oxide-rich Ti1-x Al x O y films indicated that the band gaps had a rather slow increase with the addition of Al-oxide, which was primarily compensated for by an increase in the valance band offset, while a nearly-constant conduction band offset with a negative electron barrier height was maintained.

Prediction of a mobile two-dimensional electron gas at the LaSc O3 /BaSn O3 (001) interface

NASA Astrophysics Data System (ADS)

Paudel, Tula R.; Tsymbal, Evgeny Y.

2017-12-01

Two-dimensional electron gases (2DEG) at oxide interfaces, such as LaAl O3 /SrTi O3 (001), have aroused significant interest due to their high carrier density (˜1014c m-2 ) and strong lateral confinement (˜1 nm). However, these 2DEGs are normally hosted by the weakly dispersive and degenerate d bands (e.g., Ti -3 d bands), which are strongly coupled to the lattice, causing mobility of such 2DEGs to be relatively low at room temperature (˜1 c m2/Vs ). Here, we propose using oxide host materials with the conduction bands formed from s electrons to increase carrier mobility and soften its temperature dependence. Using first-principles density functional theory calculations, we investigate LaSc O3 /BaSn O3 (001) heterostructure and as a model system, where the conduction band hosts the s -like carriers. We find that the polar discontinuity at this interface leads to electronic reconstruction resulting in the formation of the 2DEG at this interface. The conduction electrons reside in the highly dispersive Sn -5 s bands, which have a large band width and a low effective mass. The predicted 2DEG is expected to be highly mobile even at room temperature due to the reduced electron-phonon scattering via the inter-band scattering channel. A qualitatively similar behavior is predicted for a doped BaSn O3 , where a monolayer of BaO is replaced with LaO. We anticipate that the quantum phenomena associated with these 2DEGs to be more pronounced owing to the high mobility of the carriers.

Metal-induced gap states in ferroelectric capacitors and its relationship with complex band structures

NASA Astrophysics Data System (ADS)

Junquera, Javier; Aguado-Puente, Pablo

2013-03-01

At metal-isulator interfaces, the metallic wave functions with an energy eigenvalue within the band gap decay exponentially inside the dielectric (metal-induced gap states, MIGS). These MIGS can be actually regarded as Bloch functions with an associated complex wave vector. Usually only real values of the wave vectors are discussed in text books, since infinite periodicity is assumed and, in that situation, wave functions growing exponentially in any direction would not be physically valid. However, localized wave functions with an exponential decay are indeed perfectly valid solution of the Schrodinger equation in the presence of defects, surfaces or interfaces. For this reason, properties of MIGS have been typically discussed in terms of the complex band structure of bulk materials. The probable dependence on the interface particulars has been rarely taken into account explicitly due to the difficulties to include them into the model or simulations. We aim to characterize from first-principles simulations the MIGS in realistic ferroelectric capacitors and their connection with the complex band structure of the ferroelectric material. We emphasize the influence of the real interface beyond the complex band structure of bulk materials. Financial support provided by MICINN Grant FIS2009-12721-C04-02, and by the European Union Grant No. CP-FP 228989-2 ``OxIDes''. Computer resources provided by the RES.

Size Effects in Dye-Sensitized TiO2 Clusters

NASA Astrophysics Data System (ADS)

Marom, Noa; Körzdörfer, Thomas; Ren, Xinguo; Tkatchenko, Alexandre; Chelikowsky, James

2014-03-01

The development of solar cells is driven by the need for clean and sustainable energy. Organic and dye sensitized cells are considered as promising technologies, particularly for large area, low cost applications. However, the efficiency of such cells is still far from the theoretical limit. Ab initio simulations may be used for computer-aided design of new materials and nano-structures for more efficient solar cells. It is essential to obtain an accurate description of the electronic structure, including the fundamental gaps and energy level alignment at the interfaces in the device active region. This requires going beyond ground-state DFT to the GW approximation. A recently developed GW method [PRB 86, 041110R (2012)] is applied to dye-sensitized TiO2 clusters [PRB 84, 245115 (2011)]. The effect of cluster size on the energy level alignment at the dye-TiO2 interface is discussed. With the increase in the TiO2 cluster size its gap narrows. The gap of the molecule attached to the cluster subsequently narrows due to screening. As a result, the energy level alignment at the interface changes in an unexpected way [Marom, Körzdörfer, Ren, Tkatchenko, Chelikowsky, to be published].

Interband emission energy in a dilute nitride quaternary semiconductor quantum dot for longer wavelength applications

NASA Astrophysics Data System (ADS)

Mageshwari, P. Uma; Peter, A. John; Lee, Chang Woo; Duque, C. A.

2016-07-01

Excitonic properties are studied in a strained Ga1-xInxNyAs1-y/GaAs cylindrical quantum dot. The optimum condition for the desired band alignment for emitting wavelength 1.55 μm is investigated using band anticrossing model and the model solid theory. The band gap and the band discontinuities of a Ga1-xInxNyAs1-y/GaAs quantum dot on GaAs are computed with the geometrical confinement effect. The binding energy of the exciton, the oscillator strength and its radiative life time for the optimum condition are found taking into account the spatial confinement effect. The effects of geometrical confinement and the nitrogen incorporation on the interband emission energy are brought out. The result shows that the desired band alignment for emitting wavelength 1.55 μm is achieved for the inclusion of alloy contents, y=0.0554% and x=0.339% in Ga1-xInxNyAs1-y/GaAs quantum dot. And the incorporation of nitrogen and indium shows the red-shift and the geometrical confinement shows the blue-shift. And it can be applied for fibre optical communication networks.

Tunable Transmission and Deterministic Interface states in Double-zero-index Acoustic Metamaterials.

PubMed

Zhao, Wei; Yang, Yuting; Tao, Zhi; Hang, Zhi Hong

2018-04-20

Following the seminal work by Dubois et al. (Nat. Commun. 8, 14871 (2017)), we study a double-zero-index acoustic metamaterial with triangular lattice. By varying the height and diameter of air scatterers inside a parallel-plate acoustic waveguide, acoustic dispersion of the first-order waveguide mode can be manipulated and various interesting properties are explored. With accidental degeneracy of monopolar and dipolar modes, we numerically prove the double-zero-index properties of this novel acoustic metamaterial. Acoustic waveguides with tunable and asymmetric transmission are realized with this double-zero-index acoustic metamaterial embedded. Band inversion occurs if the bulk acoustic band diagram of this acoustic metamaterial is tuned. Deterministic interface states are found to exist on the interface between two acoustic metamaterials with inverted band diagrams.

Reconstructing the energy band electronic structure of pulsed laser deposited CZTS thin films intended for solar cell absorber applications

NASA Astrophysics Data System (ADS)

Pandiyan, Rajesh; Oulad Elhmaidi, Zakaria; Sekkat, Zouheir; Abd-lefdil, Mohammed; El Khakani, My Ali

2017-02-01

We report here on the use of pulsed KrF-laser deposition (PLD) technique for the growth of high-quality Cu2ZnSnS4 (CZTS) thin films onto Si, and glass substrates without resorting to any post sulfurization process. The PLD-CZTS films were deposited at room temperature (RT) and then subjected to post annealing at different temperatures ranging from 200 to 500 °C in Argon atmosphere. The X-ray diffraction and Raman spectroscopy confirmed that the PLD films crystallize in the characteristic kesterite CZTS structure regardless of their annealing temperature (Ta), but their crystallinity is much improved for Ta ≥ 400 °C. The PLD-CZTS films were found to exhibit a relatively dense morphology with a surface roughness (RMS) that increases with Ta (from ∼14 nm at RT to 70 nm at Ta = 500 °C with a value around 40 nm for Ta = 300-400 °C). The optical bandgap of the PLD-CZTS films, was derived from UV-vis transmission spectra analysis, and found to decrease from 1.73 eV for non-annealed films to ∼1.58 eV for those annealed at Ta = 300 °C. These band gap values are very close to the optimum value needed for an ideal solar cell absorber. In order to achieve a complete reconstruction of the one-dimensional energy band structure of these PLD-CZTS absorbers, we have combined both XPS and UPS spectroscopies to determine their chemical bondings, the position of their valence band maximum (relative to Fermi level), and their work function values. This enabled us to sketch out, as accurately as possible, the band alignment of the heterojunction interface formed between CZTS and both CdS and ZnS buffer layer materials.

Periodic dielectric structure for production of photonic band gap and method for fabricating the same

DOEpatents

Ozbay, E.; Tuttle, G.; Michel, E.; Ho, K.M.; Biswas, R.; Chan, C.T.; Soukoulis, C.

1995-04-11

A method is disclosed for fabricating a periodic dielectric structure which exhibits a photonic band gap. Alignment holes are formed in a wafer of dielectric material having a given crystal orientation. A planar layer of elongate rods is then formed in a section of the wafer. The formation of the rods includes the step of selectively removing the dielectric material of the wafer between the rods. The formation of alignment holes and layers of elongate rods and wafers is then repeated to form a plurality of patterned wafers. A stack of patterned wafers is then formed by rotating each successive wafer with respect to the next-previous wafer, and then placing the successive wafer on the stack. This stacking results in a stack of patterned wafers having a four-layer periodicity exhibiting a photonic band gap. 42 figures.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keyshar, Kunttal; Berg, Morgann; Zhang, Xiang

Here, the values of the ionization energies of transition metal dichalcogenides (TMDs) are needed to assess their potential usefulness in semiconductor heterojunctions for high-performance optoelectronics. Here, we report on the systematic determination of ionization energies for three prototypical TMD monolayers (MoSe 2, WS 2, and MoS 2) on SiO 2 using photoemission electron microscopy with deep ultraviolet illumination. The ionization energy displays a progressive decrease from MoS 2, to WS 2, to MoSe 2, in agreement with predictions of density functional theory calculations. Combined with the measured energy positions of the valence band edge at the Brillouin zone center, wemore » deduce that, in the absence of interlayer coupling, a vertical heterojunction comprising any of the three TMD monolayers would form a staggered (type-II) band alignment. This band alignment could give rise to long-lived interlayer excitons that are potentially useful for valleytronics or efficient electron–hole separation in photovoltaics.« less

Surface passivation of p-type Ge substrate with high-quality GeNx layer formed by electron-cyclotron-resonance plasma nitridation at low temperature

NASA Astrophysics Data System (ADS)

Fukuda, Yukio; Okamoto, Hiroshi; Iwasaki, Takuro; Otani, Yohei; Ono, Toshiro

2011-09-01

We have investigated the effects of the formation temperature and postmetallization annealing (PMA) on the interface properties of GeNx/p-Ge fabricated by the plasma nitridation of Ge substrates using an electron-cyclotron-resonance-generated nitrogen plasma. The nitridation temperature is found to be a critical parameter in improving the finally obtained GeNx/Ge interface properties. The GeNx/Ge formed at room temperature and treated by PMA at 400 °C exhibits the best interface properties with an interface trap density of 1 × 1011 cm-2 eV-1. The GeNx/Ge interface is unpinned and the Fermi level at the Ge surface can move from the valence band edge to the conduction band edge.

Aligning a Receiving Antenna Array to Reduce Interference

NASA Technical Reports Server (NTRS)

Jongeling, Andre P.; Rogstad, David H.

2009-01-01

A digital signal-processing algorithm has been devised as a means of aligning (as defined below) the outputs of multiple receiving radio antennas in a large array for the purpose of receiving a desired weak signal transmitted by a single distant source in the presence of an interfering signal that (1) originates at another source lying within the antenna beam and (2) occupies a frequency band significantly wider than that of the desired signal. In the original intended application of the algorithm, the desired weak signal is a spacecraft telemetry signal, the antennas are spacecraft-tracking antennas in NASA s Deep Space Network, and the source of the wide-band interfering signal is typically a radio galaxy or a planet that lies along or near the line of sight to the spacecraft. The algorithm could also afford the ability to discriminate between desired narrow-band and nearby undesired wide-band sources in related applications that include satellite and terrestrial radio communications and radio astronomy. The development of the present algorithm involved modification of a prior algorithm called SUMPLE and a predecessor called SIMPLE. SUMPLE was described in Algorithm for Aligning an Array of Receiving Radio Antennas (NPO-40574), NASA Tech Briefs Vol. 30, No. 4 (April 2006), page 54. To recapitulate: As used here, aligning signifies adjusting the delays and phases of the outputs from the various antennas so that their relatively weak replicas of the desired signal can be added coherently to increase the signal-to-noise ratio (SNR) for improved reception, as though one had a single larger antenna. Prior to the development of SUMPLE, it was common practice to effect alignment by means of a process that involves correlation of signals in pairs. SIMPLE is an example of an algorithm that effects such a process. SUMPLE also involves correlations, but the correlations are not performed in pairs. Instead, in a partly iterative process, each signal is appropriately weighted and then correlated with a composite signal equal to the sum of the other signals.

Rational Design of Zinc Phosphide Heterojunction Photovoltaics

NASA Astrophysics Data System (ADS)

Bosco, Jeffrey Paul

The prospect of terawatt-scale electricity generation using a photovoltaic (PV) device places strict requirements on the active semiconductor optoelectronic properties and elemental abundance. After reviewing the constraints placed on an ``earth-abundant'' solar absorber, we find zinc phosphide (α-Zn 3P2) to be an ideal candidate. In addition to its near-optimal direct band gap of 1.5 eV, high visible-light absorption coefficient (>10. 4cm-1), and long minority-carrier diffusion length (>5 μm), Zn3P 2 is composed of abundant Zn and P elements and has excellent physical properties for scalable thin-film deposition. However, to date, a Zn 3P2 device of sufficient efficiency for commercial applications has not been demonstrated. Record efficiencies of 6.0% for multicrystalline and 4.3% for thin-film cells have been reported, respectively. Performance has been limited by the intrinsic p-type conductivity of Zn3P 2 which restricts us to Schottky and heterojunction device designs. Due to our poor understanding of Zn3P2 interfaces, an ideal heterojunction partner has not yet been found. The goal of this thesis is to explore the upper limit of solar conversion efficiency achievable with a Zn3P2 absorber through the design of an optimal heterojunction PV device. To do so, we investigate three key aspects of material growth, interface energetics, and device design. First, the growth of Zn3P2 on GaAs(001) is studied using compound-source molecular-beam epitaxy (MBE). We successfully demonstrate the pseudomorphic growth of Zn3P2 epilayers of controlled orientation and optoelectronic properties. Next, the energy-band alignments of epitaxial Zn3P2 and II-VI and III-V semiconductor interfaces are measured via high-resolution x-ray photoelectron spectroscopy in order to determine the most appropriate heterojunction partner. From this work, we identify ZnSe as a nearly ideal n-type emitter for a Zn3P 2 PV device. Finally, various II-VI/Zn3P2 heterojunction solar cells designs are fabricated, including substrate and superstrate architectures, and evaluated based on their solar conversion efficiency.

Examining Scattering Mechanisms within Bubbled Freshwater Lake Ice using a Time-Series of RADARSAT-2 (C-band) and UW-Scat (X-, Ku-band) Polarimetric Observations

NASA Astrophysics Data System (ADS)

Gunn, Grant; Duguay, Claude; Atwood, Don

2017-04-01

This study identifies the dominant scattering mechanism for C-, X- and Ku-band for bubbled freshwater lake ice in the Hudson Bay Lowlands near Churchill, Canada, using a winter time series of fully polarimetric ground-based (X- and Ku-band, UW-Scat) scatterometer and spaceborne (C-band) synthetic aperture radar (SAR, Radarsat-2) observations collected coincidentally to in-situ snow and ice measurements. Scatterometer observations identify two dominant backscatter sources from the ice cover: the snow-ice, and ice-water interface. Using in-situ measurements as ground-truth, a winter time series of scatterometer and satellite acquisitions show increases in backscatter from the ice-water interface prior to the timing of tubular bubble development in the ice cover. This timing indicates that scattering in the ice is independent of double-bounce scatter caused by tubular bubble inclusions. Concurrently, the co-polarized phase difference of interactions at the ice-water interface from both scatterometer and SAR observations are centred at 0° throughout the time series, indicating a scattering regime other than double bounce. A Yamaguchi three-component decomposition of SAR observations is presented for C-band acquisitions indicating a dominant single-bounce scattering mechanism regime, which is hypothesized to be a result of an ice-water interface that presents a rough surface or a surface composed of preferentially oriented facets. This study is the first to present a winter time series of coincident ground-based and spaceborne fully polarimetric active microwave observations for bubbled freshwater lake ice.

CloudAligner: A fast and full-featured MapReduce based tool for sequence mapping.

PubMed

Nguyen, Tung; Shi, Weisong; Ruden, Douglas

2011-06-06

Research in genetics has developed rapidly recently due to the aid of next generation sequencing (NGS). However, massively-parallel NGS produces enormous amounts of data, which leads to storage, compatibility, scalability, and performance issues. The Cloud Computing and MapReduce framework, which utilizes hundreds or thousands of shared computers to map sequencing reads quickly and efficiently to reference genome sequences, appears to be a very promising solution for these issues. Consequently, it has been adopted by many organizations recently, and the initial results are very promising. However, since these are only initial steps toward this trend, the developed software does not provide adequate primary functions like bisulfite, pair-end mapping, etc., in on-site software such as RMAP or BS Seeker. In addition, existing MapReduce-based applications were not designed to process the long reads produced by the most recent second-generation and third-generation NGS instruments and, therefore, are inefficient. Last, it is difficult for a majority of biologists untrained in programming skills to use these tools because most were developed on Linux with a command line interface. To urge the trend of using Cloud technologies in genomics and prepare for advances in second- and third-generation DNA sequencing, we have built a Hadoop MapReduce-based application, CloudAligner, which achieves higher performance, covers most primary features, is more accurate, and has a user-friendly interface. It was also designed to be able to deal with long sequences. The performance gain of CloudAligner over Cloud-based counterparts (35 to 80%) mainly comes from the omission of the reduce phase. In comparison to local-based approaches, the performance gain of CloudAligner is from the partition and parallel processing of the huge reference genome as well as the reads. The source code of CloudAligner is available at http://cloudaligner.sourceforge.net/ and its web version is at http://mine.cs.wayne.edu:8080/CloudAligner/. Our results show that CloudAligner is faster than CloudBurst, provides more accurate results than RMAP, and supports various input as well as output formats. In addition, with the web-based interface, it is easier to use than its counterparts.

Structural and electronic properties of multilayer graphene on monolayer hexagonal boron nitride/nickel (111) interface system: A van der Waals density functional study

NASA Astrophysics Data System (ADS)

Yelgel, Celal

2016-02-01

The structural and electronic properties of multilayer graphene adsorbed on monolayer hexagonal boron nitride (h-BN)/Ni(111) interface system are investigated using the density functional theory with a recently developed non-local van der Waals density functional (rvv10). The most energetically favourable configuration for a monolayer h-BN/Ni(111) interface is found to be N atom atop the Ni atoms and B atom in fcc site with the interlayer distance of 2.04 Å and adsorption energy of 302 meV/BN. Our results show that increasing graphene layers on a monolayer h-BN/Ni(111) interface leads to a weakening of the interfacial interaction between the monolayer h-BN and Ni(111) surface. The adsorption energy of graphene layers on the h-BN/Ni(111) interface is found to be in the range of the 50-120 meV/C atom as the vertical distance from h-BN to the bottommost graphene layers decreases. With the adsorption of a multilayer graphene on the monolayer h-BN/Ni(111) interface system, the band gap of 0.12 eV and 0.25 eV opening in monolayer graphene and bilayer graphene near the K point is found with an upward shifting of the Fermi level. However, a stacking-sensitive band gap is opened in trilayer graphene. We obtain the band gap of 0.35 eV close to the K point with forming a Mexican hat band structure for ABC-stacked trilayer graphene.

Advanced Land Imager Assessment System

NASA Technical Reports Server (NTRS)

Chander, Gyanesh; Choate, Mike; Christopherson, Jon; Hollaren, Doug; Morfitt, Ron; Nelson, Jim; Nelson, Shar; Storey, James; Helder, Dennis; Ruggles, Tim;

Single-particle studies of band alignment effects on electron transfer dynamics from semiconductor hetero-nanostructures to single-walled carbon nanotubes.

PubMed

Yuan, Chi-Tsu; Wang, Yong-Gang; Huang, Kuo-Yen; Chen, Ting-Yu; Yu, Pyng; Tang, Jau; Sitt, Amit; Banin, Uri; Millo, Oded

2012-01-24

We utilize single-molecule spectroscopy combined with time-correlated single-photon counting to probe the electron transfer (ET) rates from various types of semiconductor hetero-nanocrystals, having either type-I or type-II band alignment, to single-walled carbon nanotubes. A significantly larger ET rate was observed for type-II ZnSe/CdS dot-in-rod nanostructures as compared to type-I spherical CdSe/ZnS core/shell quantum dots and to CdSe/CdS dot-in-rod structures. Furthermore, such rapid ET dynamics can compete with both Auger and radiative recombination processes, with significance for effective photovoltaic operation. © 2011 American Chemical Society

Intrinsic optical confinement for ultrathin InAsN quantum well superlattices

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sakri, A.; Robert, C.; Pedesseau, L.

We study energy-band engineering with InAsN monolayer in GaAs/GaP quantum well structure. A tight-binding calculation indicates that both type I alignment along with direct band-gap behavior can be obtained. We show that the optical transitions are less sensitive to the position of the probe.

Band alignment in atomically precise graphene nanoribbon junctions

NASA Astrophysics Data System (ADS)

Ma, Chuanxu; Liang, Liangbo; Hong, Kunlun; Li, An-Ping; Xiao, Zhongcan; Lu, Wenchang; Bernholc, Jerry

Building atomically precise graphene nanoribbon (GNR) heterojunctions down to molecular level opens a new realm to functional graphene-based devices. By employing a surface-assisted self-assembly process, we have synthesized heterojunctions of armchair GNRs (aGNR) with widths of seven, fourteen and twenty-one carbon atoms, denoted 7, 14 and 21-aGNR respectively. A combined study with scanning tunneling microscopy (STM) and density functional theory (DFT) allows the visualization of electronic band structures and energy level alignments at the heterojunctions with varying widths. A wide bandgap ( 2.6 eV) has been identified on semiconducting 7-aGNR, while the 14-aGNR appears nearly metallic and the 21-aGNR possesses a narrow bandgap. The spatially modulations of the energy bands are strongly confined at the heterojunctions within a width of about 2 nm. Clear band bending of about 0.4 eV and 0.1 eV are observed at the 7-14 and 14-21 aGNR heterojunctions, respectively. This research was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility.

Oxygen Vacancies in Shape Controlled Cu2O/Reduced Graphene Oxide/In2O3 Hybrid for Promoted Photocatalytic Water Oxidation and Degradation of Environmental Pollutants.

PubMed

Liu, Jie; Ke, Jun; Li, Degang; Sun, Hongqi; Liang, Ping; Duan, Xiaoguang; Tian, Wenjie; Tadé, Moses O; Liu, Shaomin; Wang, Shaobin

2017-04-05

A novel shape controlled Cu 2 O/reduced graphene oxide/In 2 O 3 (Cu 2 O/RGO/In 2 O 3 ) hybrid with abundant oxygen vacancies was prepared by a facile, surfactant-free method. The hybrid photocatalyst exhibits an increased photocatalytic activity in water oxidation and degradation of environmental pollutants (methylene blue and Cr 6+ solutions) compared with pure In 2 O 3 and Cu 2 O materials. The presence of oxygen vacancies in Cu 2 O/RGO/In 2 O 3 and the formation of heterojunction between In 2 O 3 and Cu 2 O induce extra diffusive electronic states above the valence band (VB) edge and reduce the band gap of the hybrid consequently. Besides, the increased activity of Cu 2 O/RGO/In 2 O 3 hybrid is also attributed to the alignment of band edge, a process that is assisted by different Fermi levels between In 2 O 3 and Cu 2 O, as well as the charge transfer and distribution onto the graphene sheets, which causes the downshift of VB of In 2 O 3 and the significant increase in its oxidation potential. Additionally, a built-in electric field is generated on the interface of n-type In 2 O 3 and p-type Cu 2 O, suppressing the recombination of photoinduced electron-hole pairs and allowing the photogenerated electrons and holes to participate in the reduction and oxidation reactions for oxidizing water molecules and pollutants more efficiently.

All Carbon-Based Photodetectors: An eminent integration of graphite quantum dots and two dimensional graphene

PubMed Central

Cheng, Shih-Hao; Weng, Tong-Min; Lu, Meng-Lin; Tan, Wei-Chun; Chen, Ju-Ying; Chen, Yang-Fang

2013-01-01

Photodetectors with ultrahigh sensitivity based on the composite made with all carbon-based materials consisting of graphite quantum dots (QDs), and two dimensional graphene crystal have been demonstrated. Under light illumination, remarkably, a photocurrent responsivity up to 4 × 107 AW−1 can be obtained. The underlying mechanism is attributed to the spatial separation of photogenerated electrons and holes due to the charge transfer caused by the appropriate band alignment across the interface between graphite QDs and graphene. Besides, the large absorptivity of graphite QDs and the excellent conductivity of the graphene sheet also play significant roles. Our result therefore demonstrates an outstanding illustration for the integration of the distinct properties of nanostructured carbon materials with different dimensionalities to achieve highly efficient devices. Together with the associated mechanism, it paves a valuable step for the further development of all carbon-based, cheap, and non-toxic optoelectronics devices with excellent performance. PMID:24045846

Structural and electronic properties of CdS/ZnS core/shell nanowires: A first-principles study

NASA Astrophysics Data System (ADS)

Kim, Hyo Seok; Kim, Yong-Hoon

2015-03-01

Carrying out density functional theory (DFT) calculation, we studied the relative effects of quantum confinement and strain on the electronic structures of II-IV semiconductor compounds with a large lattice-mismatch, CdS and ZnS, in the core/shell nanowire geometry. We considered different core radii and shell thickness of the CdS/ZnS core/shell nanowire, different surface facets, and various defects in the core/shell interface and surface regions. To properly describe the band level alignment at the core/shell boundary, we adopted the self-interaction correction (SIC)-DFT scheme. Implications of our findings in the context of device applications will be also discussed. This work was supported by the Basic Science Research Grant (No. 2012R1A1A2044793), Global Frontier Program (No. 2013-073298), and Nano-Material Technology Development Program (2012M3A7B4049888) of the National Research Foundation funded by the Ministry of Education, Science and Technology of Korea. Corresponding author

Self-assembly 2D zinc-phthalocyanine heterojunction: An ideal platform for high efficiency solar cell

NASA Astrophysics Data System (ADS)

Jiang, Xue; Jiang, Zhou; Zhao, Jijun

2017-12-01

As an alternative to silicon-based solar cells, organic photovoltaic cells emerge for their easy manufacture, low cost, and light weight but are limited by their less stability, low power conversion efficiencies, and low charge carrier mobilities. Here, we design a series of two-dimensional (2D) organic materials incorporating zinc-phthalocyanine (ZnPc) based building blocks which can inherit their excellent intrinsic properties but overcome those shortcomings. Our first-principles calculation shows that such 2D ZnPc-based materials exhibit excellent thermal stabilities, suitable bandgaps, small effective masses, and good absorption properties. The additional benzene rings and nitrogen atoms incorporated between ZnPc molecules are mainly responsible for the modifications of electronic and optical properties. Moreover, some heterojunction solar cells constructed using those 2D ZnPc monolayers as the donor and acceptor have an appropriate absorber gap and interface band alignment. Among them, a power conversion efficiency up to 14.04% is achieved, which is very promising for the next-generation organic solar cells.

Photocurrent measurements in Coupled Quantum Well van der Waals Heterostructures made of 2D Transition Metal Dichalcogenides

NASA Astrophysics Data System (ADS)

Joe, Andrew; Jauregui, Luis; High, Alex; Dibos, Alan; Gulpinar, Elgin; Pistunova, Kateryna; Park, Hongkun; Kim, Philip

, Luis A. Jauregui, Alex A. High, Alan Dibos, Elgin Gulpinar, Kateryna Pistunova, Hongkun Park, Philip Kim Harvard University, Physics Department -abstract- Single layer transition metal dichalcogenides (TMDC) are 2-dimensional (2D) semiconductors van der Waals (vdW) characterized by a direct optical bandgap in the visible wavelength (~2 eV). Characterization of the band alignment between TMDC and the barrier is important for the fabrication of tunneling devices. Here, we fabricate coupled quantum well (CQW) heterostructures made of 2D TMDCs with hexagonal Boron nitride (hBN) as an atomically thin barrier and gate dielectric and with top and bottom metal (or graphite) as gate electrodes. We observe a clear dependence of the photo-generated current with varying hBN thickness, electrode workfunctions, electric field, laser excitation power, excitation wavelength, and temperature. We will discuss the implication of photocurrent in relation to quantum transport process across the vdW interfaces.

Interaction at the silicon/transition metal oxide heterojunction interface and its effect on the photovoltaic performance.

PubMed

Liang, Zhimin; Su, Mingze; Zhou, Yangyang; Gong, Li; Zhao, Chuanxi; Chen, Keqiu; Xie, Fangyan; Zhang, Weihong; Chen, Jian; Liu, Pengyi; Xie, Weiguang

2015-11-07

The interfacial reaction and energy level alignment at the Si/transition metal oxide (TMO, including MoO3-x, V2O5-x, WO3-x) heterojunction are systematically investigated. We confirm that the interfacial reaction appears during the thermal deposition of TMO, with the reaction extent increasing from MoO3-x, to V2O5-x, and to WO3-x. The reaction causes the surface oxidation of silicon for faster electron/hole recombination, and the reduction of TMO for effective hole collection. The photovoltaic performance of the Si/TMO heterojunction devices is affected by the interface reaction. MoO3-x are the best hole selecting materials that induce least surface oxidation but strongest reduction. Compared with H-passivation, methyl group passivation is an effective way to reduce the interface reaction and improve the interfacial energy level alignment for better electron and hole collection.

Infrared and Terahertz Lasers on SI Using Novel Group-IV Alloys

DTIC Science & Technology

2011-11-30

gain at 2,883 nm is comparable with those of many conventional III-V semiconductor lasers. On the other hand, a waveguide design was also presented ...other conduction-band valleys (", X) are above the L-valley band edge of the Ge0.76Si0.19Sn0.05 barrier. This band alignment presents a desirable...the QCL structure based upon Ge/ Ge0.76Si0.19Sn0.05 QWs. Only L-valley conduction- band lineups are shown in the potential diagram under an applied

Band-offsets at BaTiO3/Cu2O heterojunction and enhanced photoelectrochemical response: theory and experiment(Conference Presentation)

NASA Astrophysics Data System (ADS)

Sharma, Dipika; Satsangi, Vibha R.; Dass Kaura, Sahab; Shrivastav, Rohit; Waghmare, Umesh V.

2016-10-01

Band-offsets at BaTiO3/Cu2O heterojunction and enhanced photoelectrochemical response: theory and experiment Dipika Sharmaa, Vibha R. Satsangib, Rohit Shrivastava, Umesh V. Waghmarec, Sahab Dassa aDepartment of Chemistry, Dayalbagh Educational Institute, Agra-282 110 (India) bDepartment of Physics and Computer Sciences, Dayalbagh Educational Institute, Agra-282 110 (India) cTheoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bangalore-560 064 (India) * Phone: +91-9219695960. Fax: +91-562-2801226. E-mail: drsahabdas@gmail.com. Study on photoelectrochemical activity of pristine BaTiO3, Cu2O and BaTiO3/Cu2O heterojunction has been carried out using DFT based band offsets and charge carriers effective mass calculations and their experimental verification. The results of DFT calculations show that BaTiO3 and Cu2O have staggered type band alignment after the heterojunction formation and high mobility of electrons in Cu2O as compared to the electrons in BaTiO3. Staggered type band edges alignment and high mobility of electrons and holes improved the separation of photo-generated charge carriers in BaTiO3/Cu2O heterojunction. To validate the theoretical results experiments were carried out on pristine BaTiO3, Cu2O and BaTiO3/Cu2O heterojunction with varying thickness of Cu2O. All samples were characterized by X- Ray Diffractometer, SEM and UV-Vis spectrometry. Nanostructured thin films of pristine BaTiO3, Cu2O and BaTiO3/Cu2O heterojunction were used as photoelectrode in the photoelectrochemical cell for water splitting reaction. Maximum photocurrent density of 1.44 mA/cm2 at 0.90 V/SCE was exhibited by 442 nm thick BaTiO3/Cu2O heterojunction photoelectrode Increased photocurrent density and enhanced photoconversion efficiency, exhibited by the heterojunction may be attributed to improved conductivity and enhanced separation of the photogenerated carriers at the BaTiO3/Cu2O interface. The experimental results and first-principles calculations compare well, thus suggesting that such calculations have the potential to be used in screening various metal oxide heterojunction before performing the experiments thereby saving precious chemicals, time and energy. Keywords: Photoelectrochemical, Water splitting, heterojunction, Cu2O, BaTiO3 References: [1] Surbhi Choudhary, et al. Nanostructured bilayered thin films in photoelectrochemical water splitting - A review: International Journal of Hydrogen Energy, (2012). [2] Dipika Sharma, Anuradha Verma, V.R. Satsangi, Rohit shrivastav, Sahab Dass Nanostructured SrTiO3 thin films sensitized by Cu2O for Photoelectrochemical Hydrogen Generation. International journal of Hydrogen Energy;42:,4230-4241, 2014.

Energy band structure and electrical properties of Ga-oxide/GaN interface formed by remote oxygen plasma

NASA Astrophysics Data System (ADS)

Yamamoto, Taishi; Taoka, Noriyuki; Ohta, Akio; Truyen, Nguyen Xuan; Yamada, Hisashi; Takahashi, Tokio; Ikeda, Mitsuhisa; Makihara, Katsunori; Nakatsuka, Osamu; Shimizu, Mitsuaki; Miyazaki, Seiichi

2018-06-01

The energy band structure of a Ga-oxide/GaN structure formed by remote oxygen plasma exposure and the electrical interface properties of the GaN metal–oxide–semiconductor (MOS) capacitors with the SiO2/Ga-oxide/GaN structures with postdeposition annealing (PDA) at various temperatures have been investigated. Reflection high-energy electron diffraction and X-ray photoelectron spectroscopy clarified that the formed Ga-oxide layer is neither a single nor polycrystalline phase with high crystallinity. We found that the energy band offsets at the conduction band minimum and at the valence band maximum between the Ga-oxide layer and the GaN surface were 0.4 and 1.2 ± 0.2 eV, respectively. Furthermore, capacitance–voltage (C–V) characteristics revealed that the interface trap density (D it) is lower than the evaluation limit of Terman method without depending on the PDA temperatures, and that the SiO2/Ga-oxide stack can work as a protection layer to maintain the low D it, avoiding the significant decomposition of GaN at the high PDA temperature of 800 °C.

Mutual information registration of multi-spectral and multi-resolution images of DigitalGlobe's WorldView-3 imaging satellite

NASA Astrophysics Data System (ADS)

Miecznik, Grzegorz; Shafer, Jeff; Baugh, William M.; Bader, Brett; Karspeck, Milan; Pacifici, Fabio

2017-05-01

WorldView-3 (WV-3) is a DigitalGlobe commercial, high resolution, push-broom imaging satellite with three instruments: visible and near-infrared VNIR consisting of panchromatic (0.3m nadir GSD) plus multi-spectral (1.2m), short-wave infrared SWIR (3.7m), and multi-spectral CAVIS (30m). Nine VNIR bands, which are on one instrument, are nearly perfectly registered to each other, whereas eight SWIR bands, belonging to the second instrument, are misaligned with respect to VNIR and to each other. Geometric calibration and ortho-rectification results in a VNIR/SWIR alignment which is accurate to approximately 0.75 SWIR pixel at 3.7m GSD, whereas inter-SWIR, band to band registration is 0.3 SWIR pixel. Numerous high resolution, spectral applications, such as object classification and material identification, require more accurate registration, which can be achieved by utilizing image processing algorithms, for example Mutual Information (MI). Although MI-based co-registration algorithms are highly accurate, implementation details for automated processing can be challenging. One particular challenge is how to compute bin widths of intensity histograms, which are fundamental building blocks of MI. We solve this problem by making the bin widths proportional to instrument shot noise. Next, we show how to take advantage of multiple VNIR bands, and improve registration sensitivity to image alignment. To meet this goal, we employ Canonical Correlation Analysis, which maximizes VNIR/SWIR correlation through an optimal linear combination of VNIR bands. Finally we explore how to register images corresponding to different spatial resolutions. We show that MI computed at a low-resolution grid is more sensitive to alignment parameters than MI computed at a high-resolution grid. The proposed modifications allow us to improve VNIR/SWIR registration to better than ¼ of a SWIR pixel, as long as terrain elevation is properly accounted for, and clouds and water are masked out.

Electrical characterization of plasma-grown oxides on gallium arsenide

NASA Technical Reports Server (NTRS)

Hshieh, F. I.; Bhat, K. N.; Ghandhi, S. K.; Borrego, J. M.

1985-01-01

Plasma-grown GaAs oxides and their interfaces have been characterized by measuring the electrical properties of metal-oxide-semiconductor capacitors and of Schottky junctions. The current transport mechanism in the oxide at high electrical field was found to be Frankel-Poole emission, with an electron trap center at 0.47 eV below the conduction band of the oxide. The interface-state density, evaluated from capacitance and conductance measurements, exhibits a U-shaped interface-state continuum extending over the entire band gap. Two discrete deep states with high concentration are superimposed on this continuum at 0.40 and 0.70 eV below the conduction band. The results obtained from measurements on Schottky junctions have excluded the possibility that these two deep states originate from plasma damage. Possible origins of these states are discussed in this paper.

R3D Align web server for global nucleotide to nucleotide alignments of RNA 3D structures.

PubMed

Rahrig, Ryan R; Petrov, Anton I; Leontis, Neocles B; Zirbel, Craig L

2013-07-01

The R3D Align web server provides online access to 'RNA 3D Align' (R3D Align), a method for producing accurate nucleotide-level structural alignments of RNA 3D structures. The web server provides a streamlined and intuitive interface, input data validation and output that is more extensive and easier to read and interpret than related servers. The R3D Align web server offers a unique Gallery of Featured Alignments, providing immediate access to pre-computed alignments of large RNA 3D structures, including all ribosomal RNAs, as well as guidance on effective use of the server and interpretation of the output. By accessing the non-redundant lists of RNA 3D structures provided by the Bowling Green State University RNA group, R3D Align connects users to structure files in the same equivalence class and the best-modeled representative structure from each group. The R3D Align web server is freely accessible at http://rna.bgsu.edu/r3dalign/.

Band bending at magnetic Ni/Ge(001) interface investigated by X-ray photoelectron spectroscopy

NASA Astrophysics Data System (ADS)

Bocîrnea, Amelia Elena; Tănase, Liviu Cristian; Costescu, Ruxandra Maria; Apostol, Nicoleta Georgiana; Teodorescu, Cristian Mihail

2017-12-01

We report the molecular beam epitaxy growth of Ni on a clean Ge(001) surface with an intermediate NiGe layer forming at the interface at room temperature. The crystallinity of the substrate is lost after the deposition of more than 2 Ni monolayers. The Schottky barrier formation is investigated by X-ray photoelectron spectroscopy. The method allows us to infer a 0.39-0.45 eV band bending at the interface between the compound and Ge(001). Magneto-optical Kerr effect measurements were conclusive in detecting the ferromagnetic ordering of Ni outermost layers.

Automatic allograft bone selection through band registration and its application to distal femur.

PubMed

Zhang, Yu; Qiu, Lei; Li, Fengzan; Zhang, Qing; Zhang, Li; Niu, Xiaohui

2017-09-01

Clinical reports suggest that large bone defects could be effectively restored by allograft bone transplantation, where allograft bone selection acts an important role. Besides, there is a huge demand for developing the automatic allograft bone selection methods, as the automatic methods could greatly improve the management efficiency of the large bone banks. Although several automatic methods have been presented to select the most suitable allograft bone from the massive allograft bone bank, these methods still suffer from inaccuracy. In this paper, we propose an effective allograft bone selection method without using the contralateral bones. Firstly, the allograft bone is globally aligned to the recipient bone by surface registration. Then, the global alignment is further refined through band registration. The band, defined as the recipient points within the lifted and lowered cutting planes, could involve more local structure of the defected segment. Therefore, our method could achieve robust alignment and high registration accuracy of the allograft and recipient. Moreover, the existing contour method and surface method could be unified into one framework under our method by adjusting the lift and lower distances of the cutting planes. Finally, our method has been validated on the database of distal femurs. The experimental results indicate that our method outperforms the surface method and contour method.

MetAlign: interface-driven, versatile metabolomics tool for hyphenated full-scan mass spectrometry data preprocessing.

PubMed

Lommen, Arjen

2009-04-15

Hyphenated full-scan MS technology creates large amounts of data. A versatile easy to handle automation tool aiding in the data analysis is very important in handling such a data stream. MetAlign softwareas described in this manuscripthandles a broad range of accurate mass and nominal mass GC/MS and LC/MS data. It is capable of automatic format conversions, accurate mass calculations, baseline corrections, peak-picking, saturation and mass-peak artifact filtering, as well as alignment of up to 1000 data sets. A 100 to 1000-fold data reduction is achieved. MetAlign software output is compatible with most multivariate statistics programs.

Fixture for aligning motor assembly

DOEpatents

Shervington, Roger M.; Vaghani, Vallabh V.; Vanek, Laurence D.; Christensen, Scott A.

2009-12-08

An alignment fixture includes a rotor fixture, a stator fixture and a sensor system which measures a rotational displacement therebetween. The fixture precisely measures rotation of a generator stator assembly away from a NULL position referenced by a unique reference spline on the rotor shaft. By providing an adjustable location of the stator assembly within the housing, the magnetic axes within each generator shall be aligned to a predetermined and controlled tolerance between the generator interface mounting pin and the reference spline on the rotor shaft. Once magnetically aligned, each generator is essentially a line replaceable unit which may be readily mounted to any input of a multi-generator gearbox assembly with the assurance that the magnetic alignment will be within a predetermined tolerance.

Electronic Structure and Band Gap of Fullerenes on Tungsten Surfaces: Transition from a Semiconductor to a Metal Triggered by Annealing.

PubMed

Monazami, Ehsan; McClimon, John B; Rondinelli, James; Reinke, Petra

2016-12-21

The understanding and control of molecule-metal interfaces is critical to the performance of molecular electronics and photovoltaics devices. We present a study of the interface between C 60 and W, which is a carbide-forming transition metal. The complex solid-state reaction at the interface can be exploited to adjust the electronic properties of the molecule layer. Scanning tunneling microscopy/spectroscopy measurements demonstrate the progression of this reaction from wide band gap (>2.5 eV) to metallic molecular surface during annealing from 300 to 800 K. Differential conduction maps with 10 4 scanning tunneling spectra are used to quantify the transition in the density of states and the reduction of the band gap during annealing with nanometer spatial resolution. The electronic transition is spatially homogeneous, and the surface band gap can therefore be adjusted by a targeted annealing step. The modified molecules, which we call nanospheres, are quite resistant to ripening and coalescence, unlike any other metallic nanoparticle of the same size. Densely packed C 60 and isolated C 60 molecules show the same transition in electronic structure, which confirms that the transformation is controlled by the reaction at the C 60 -W interface. Density functional theory calculations are used to develop possible reaction pathways in agreement with experimentally observed electronic structure modulation. Control of the band gap by the choice of annealing temperature is a unique route to tailoring molecular-layer electronic properties.

Photoemission study of CaF2- and SrF2-GaAs(110) interfaces formed at room temperature

NASA Astrophysics Data System (ADS)

Mao, D.; Young, K.; Kahn, A.; Zanoni, R.; McKinley, J.; Margaritondo, G.

1989-06-01

Interfaces formed by evaporating CaF2 or SrF2 on room-temperature GaAs(110) are studied with synchrotron-radiation photoemission spectroscopy. The fluoride films grow uniformly on the GaAs surface. The deposition of CaF2 and SrF2 induces a large initial band bending on p-type GaAs (~0.9 eV) and a small initial band bending on n-type GaAs (~0.25 eV). The valence band is dominated by the F 2p peak which shifts toward high binding energies by ~1.5 eV after the deposition of >=16 Å fluoride. This shift reflects an increase in the valence-band offset between the two materials as the film forms. The final band offsets are estimated at 7.7 and 8.0 eV for CaF2 and SrF2, respectively, and are in qualitative agreement with those expected from the fluoride-Si data. Core-level measurements indicate that no reaction or decomposition of the MF2 molecule takes place at the interface. The F 2s core-level line shape and the increase in the binding-energy separation of F 2s and Ca 3p with increasing coverage suggest the presence of an interface F component. Contrary to the CaF2/Si case, no measurable Ca-substrate bonding effect is observed. The dissociative effect of uv irradiation on the CaF2 film is also investigated.

Tunable Band Alignment with Unperturbed Carrier Mobility of On-Surface Synthesized Organic Semiconducting Wires

PubMed Central

2016-01-01

The tunable properties of molecular materials place them among the favorites for a variety of future generation devices. In addition, to maintain the current trend of miniaturization of those devices, a departure from the present top-down production methods may soon be required and self-assembly appears among the most promising alternatives. On-surface synthesis unites the promises of molecular materials and of self-assembly, with the sturdiness of covalently bonded structures: an ideal scenario for future applications. Following this idea, we report the synthesis of functional extended nanowires by self-assembly. In particular, the products correspond to one-dimensional organic semiconductors. The uniaxial alignment provided by our substrate templates allows us to access with exquisite detail their electronic properties, including the full valence band dispersion, by combining local probes with spatial averaging techniques. We show how, by selectively doping the molecular precursors, the product’s energy level alignment can be tuned without compromising the charge carrier’s mobility. PMID:26841052

The Strategy to Align Road Safety Education to the Further Education and Training Band Curriculum

ERIC Educational Resources Information Center

Malan, Lianne; van Dijk, Gerda; Fourie, David

2016-01-01

Road safety education is a complex phenomenon which should be viewed holistically if taken into account the interconnectedness of education, infrastructure and enforcement. Effective road safety education is specifically important for learners in the Further Education and Training (FET) band, as they are active contributors to a community. The…

Carbon nanotubes for thermal interface materials in microelectronic packaging

NASA Astrophysics Data System (ADS)

Lin, Wei

As the integration scale of transistors/devices in a chip/system keeps increasing, effective cooling has become more and more important in microelectronics. To address the thermal dissipation issue, one important solution is to develop thermal interface materials with higher performance. Carbon nanotubes, given their high intrinsic thermal and mechanical properties, and their high thermal and chemical stabilities, have received extensive attention from both academia and industry as a candidate for high-performance thermal interface materials. The thesis is devoted to addressing some challenges related to the potential application of carbon nanotubes as thermal interface materials in microelectronics. These challenges include: 1) controlled synthesis of vertically aligned carbon nanotubes on various bulk substrates via chemical vapor deposition and the fundamental understanding involved; 2) development of a scalable annealing process to improve the intrinsic properties of synthesized carbon nanotubes; 3) development of a state-of-art assembling process to effectively implement high-quality vertically aligned carbon nanotubes into a flip-chip assembly; 4) a reliable thermal measurement of intrinsic thermal transport property of vertically aligned carbon nanotube films; 5) improvement of interfacial thermal transport between carbon nanotubes and other materials. The major achievements are summarized. 1. Based on the fundamental understanding of catalytic chemical vapor deposition processes and the growth mechanism of carbon nanotube, fast synthesis of high-quality vertically aligned carbon nanotubes on various bulk substrates (e.g., copper, quartz, silicon, aluminum oxide, etc.) has been successfully achieved. The synthesis of vertically aligned carbon nanotubes on the bulk copper substrate by the thermal chemical vapor deposition process has set a world record. In order to functionalize the synthesized carbon nanotubes while maintaining their good vertical alignment, an in situ functionalization process has for the first time been demonstrated. The in situ functionalization renders the vertically aligned carbon nanotubes a proper chemical reactivity for forming chemical bonding with other substrate materials such as gold and silicon. 2. An ultrafast microwave annealing process has been developed to reduce the defect density in vertically aligned carbon nanotubes. Raman and thermogravimetric analyses have shown a distinct defect reduction in the CNTs annealed in microwave for 3 min. Fibers spun from the as-annealed CNTs, in comparison with those from the pristine CNTs, show increases of ˜35% and ˜65%, respectively, in tensile strength (˜0.8 GPa) and modulus (˜90 GPa) during tensile testing; an ˜20% improvement in electrical conductivity (˜80000 S m-1) was also reported. The mechanism of the microwave response of CNTs was discussed. Such a microwave annealing process has been extended to the preparation of reduced graphene oxide. 3. Based on the fundamental understanding of interfacial thermal transport and surface chemistry of metals and carbon nanotubes, two major transfer/assembling processes have been developed: molecular bonding and metal bonding. Effective improvement of the interfacial thermal transport has been achieved by the interfacial bonding. 4. The thermal diffusivity of vertically aligned carbon nanotube (VACNT, multi-walled) films was measured by a laser flash technique, and shown to be ˜30 mm2 s-1 along the tube-alignment direction. The calculated thermal conductivities of the VACNT film and the individual CNTs are ˜27 and ˜540 W m-1 K-1, respectively. The technique was verified to be reliable although a proper sampling procedure is critical. A systematic parametric study of the effects of defects, buckling, tip-to-tip contacts, packing density, and tube-tube interaction on the thermal diffusivity was carried out. Defects and buckling decreased the thermal diffusivity dramatically. An increased packing density was beneficial in increasing the collective thermal conductivity of the VACNT film; however, the increased tube-tube interaction in dense VACNT films decreased the thermal conductivity of the individual CNTs. The tip-to-tip contact resistance was shown to be ˜1x10-7 m2 K W -1. The study will shed light on the potential application of VACNTs as thermal interface materials in microelectronic packaging. 5. A combined process of in situ functionalization and microwave curing has been developed to effective enhance the interface between carbon nanotubes and the epoxy matrix. Effective medium theory has been used to analyze the interfacial thermal resistance between carbon nanotubes and polymer matrix, and that between graphite nanoplatlets and polymer matrix.

Designing stereoscopic information visualization for 3D-TV: What can we can learn from S3D gaming?

NASA Astrophysics Data System (ADS)

Schild, Jonas; Masuch, Maic

2012-03-01

This paper explores graphical design and spatial alignment of visual information and graphical elements into stereoscopically filmed content, e.g. captions, subtitles, and especially more complex elements in 3D-TV productions. The method used is a descriptive analysis of existing computer- and video games that have been adapted for stereoscopic display using semi-automatic rendering techniques (e.g. Nvidia 3D Vision) or games which have been specifically designed for stereoscopic vision. Digital games often feature compelling visual interfaces that combine high usability with creative visual design. We explore selected examples of game interfaces in stereoscopic vision regarding their stereoscopic characteristics, how they draw attention, how we judge effect and comfort and where the interfaces fail. As a result, we propose a list of five aspects which should be considered when designing stereoscopic visual information: explicit information, implicit information, spatial reference, drawing attention, and vertical alignment. We discuss possible consequences, opportunities and challenges for integrating visual information elements into 3D-TV content. This work shall further help to improve current editing systems and identifies a need for future editing systems for 3DTV, e.g., live editing and real-time alignment of visual information into 3D footage.

Remarkably enhanced thermal transport based on a flexible horizontally-aligned carbon nanotube array film

PubMed Central

Qiu, Lin; Wang, Xiaotian; Su, Guoping; Tang, Dawei; Zheng, Xinghua; Zhu, Jie; Wang, Zhiguo; Norris, Pamela M.; Bradford, Philip D.; Zhu, Yuntian

2016-01-01

It has been more than a decade since the thermal conductivity of vertically aligned carbon nanotube (VACNT) arrays was reported possible to exceed that of the best thermal greases or phase change materials by an order of magnitude. Despite tremendous prospects as a thermal interface material (TIM), results were discouraging for practical applications. The primary reason is the large thermal contact resistance between the CNT tips and the heat sink. Here we report a simultaneous sevenfold increase in in-plane thermal conductivity and a fourfold reduction in the thermal contact resistance at the flexible CNT-SiO2 coated heat sink interface by coupling the CNTs with orderly physical overlapping along the horizontal direction through an engineering approach (shear pressing). The removal of empty space rapidly increases the density of transport channels, and the replacement of the fine CNT tips with their cylindrical surface insures intimate contact at CNT-SiO2 interface. Our results suggest horizontally aligned CNT arrays exhibit remarkably enhanced in-plane thermal conductivity and reduced out-of-plane thermal conductivity and thermal contact resistance. This novel structure makes CNT film promising for applications in chip-level heat dissipation. Besides TIM, it also provides for a solution to anisotropic heat spreader which is significant for eliminating hot spots. PMID:26880221

The effectiveness of small changes for pressure redistribution; using the air mattress for small changes.

PubMed

Tsuchiya, Sayumi; Sato, Aya; Azuma, Eri; Urushidani, Hiroko; Osawa, Masako; Kadoya, Kanaho; Takamura, Mana; Nunomi, Makiko; Mitsuoka, Akimi; Nishizawa Yokono, Tomoe; Sugama, Junko

2016-05-01

Observing small changes (SCs) at specific sites is a new form of managing changes in position. We investigated SCs at specific sites considering interface pressure, contact area, body alignment and physical sensation in nine healthy female adults and evaluated SCs using the air mattress that was divided into six cells (A-F). Thirty-three SC combinations at one or several sites were evaluated. Pressure in the sacral region significantly decreased in 28 SC combinations compared with the supine position (p < 0.05), and the effect of pressure redistribution was greater when SCs were applied at several instead of a single site. The contact area at 17 of the 28 SC combinations significantly increased (p < 0.05). Among sites ranked based on interface pressure, body alignment and physical sensation, SCs at sites BCE, AE and BD were the most favorable. The common feature among these three combinations was that they involved tilting the buttock region and one other site. The findings suggested that SCs at the buttock region could reduce disruptions in alignment as well as the impact on physical sensation caused by the body sinking into the mattress and improve interface pressure redistribution via increased contact area with the mattress. Copyright © 2015 The Authors. Published by Elsevier Ltd.. All rights reserved.

Quasiparticle band structures and interface physics of SnS and GeS

NASA Astrophysics Data System (ADS)

Malone, Brad; Kaxiras, Efthimios

2013-03-01

Orthorhombic SnS and GeS are layered materials made of earth-abundant elements which have the potential to play a useful role in the massive scale up of renewable power necessary by 2050 to avoid unmanageable levels of climate change. We report on first principles calculations of the quasiparticle spectra of these two materials, predicting the type and magnitude of the fundamental band gap, a quantity which shows a strong degree of scatter in the experimental literature. Additionally, in order to evaluate the possible role of GeS as an electron-blocking layer in a SnS-based photovoltaic device, we investigate the band offsets of the interfaces between these materials along the three principle crystallographic directions. We find that while the valence-band offsets are similar along the three principle directions, the conduction-band offsets display a substantial amount of anisotropy.

Heterojunctions of mixed phase TiO2 nanotubes with Cu, CuPt, and Pt nanoparticles: interfacial band alignment and visible light photoelectrochemical activity

NASA Astrophysics Data System (ADS)

Kar, Piyush; Zhang, Yun; Mahdi, Najia; Thakur, Ujwal K.; Wiltshire, Benjamin D.; Kisslinger, Ryan; Shankar, Karthik

2018-01-01

Anodically formed, vertically oriented, self-organized cylindrical TiO2 nanotube arrays composed of the anatase phase undergo an interesting morphological and phase transition upon flame annealing to square-shaped nanotubes composed of both anatase and rutile phases. This is the first report on heterojunctions consisting of metal nanoparticles (NPs) deposited on square-shaped TiO2 nanotube arrays (STNAs) with mixed rutile and anatase phase content. A simple photochemical deposition process was used to form Cu, CuPt, and Pt NPs on the STNAs, and an enhancement in the visible light photoelectrochemical water splitting performance for the NP-decorated STNAs was observed over the bare STNAs. Under narrow band illumination by visible photons at 410 nm and 505 nm, Cu NP-decorated STNAs performed the best, producing photocurrents 80% higher and 50 times higher than bare STNAs, respectively. Probing the energy level structure at the NP-STNA interface using ultraviolet photoelectron spectroscopy revealed Schottky barrier formation in the NP-decorated STNAs, which assists in separating the photogenerated charge carriers, as also confirmed by longer charge carrier lifetimes in NP-decorated STNAs. While all the NP-decorated STNAs showed enhanced visible light absorption compared to the bare STNAs, only the Cu NPs exhibited a clear plasmonic behavior with an extinction cross section that peaked at 550 nm.

Nano-engineering of p-n CuFeO2-ZnO heterojunction photoanode with improved light absorption and charge collection for photoelectrochemical water oxidation

NASA Astrophysics Data System (ADS)

Karmakar, Keshab; Sarkar, Ayan; Mandal, Kalyan; Gopal Khan, Gobinda

2017-08-01

The effective utilization of abundant visible solar light for photoelectrochemical water splitting is a green approach for energy harvesting, to reduce the enormous rise of carbon content in the atmosphere. Here, a novel efficient design strategy for p-n type nano-heterojunction photoanodes is demonstrated, with the goal of improving water splitting efficiency by growing low band gap p-CuFeO2 nanolayers on n-ZnO nanorods by an easy and scalable electrochemical route. The photoconversion efficiency of p-n CuFeO2/ZnO photoanodes is found to be ˜450% higher than that of pristine ZnO nanorod electrodes under visible solar light illumination (λ > 420 nm, intensity 10 mW cm-2). The p-n CuFeO2/ZnO nano-engineering not only boosts the visible light absorption but also resolves limitations regarding effective charge carrier separation and transportation due to interfacial band alignment. This photoanode also shows remarkably enhanced stability, where the formation of p-n nano-heterojunction enhances the easy migration of holes to the electrode/electrolyte interface, and of electrons to the counter electrode (Pt) for hydrogen generation. Therefore, this work demonstrates that p-n nano-engineering is a potential strategy to design light-harvesting electrodes for water splitting and clean energy generation.

Zn-Cu-In-Se Quantum Dot Solar Cells with a Certified Power Conversion Efficiency of 11.6%.

PubMed

Du, Jun; Du, Zhonglin; Hu, Jin-Song; Pan, Zhenxiao; Shen, Qing; Sun, Jiankun; Long, Donghui; Dong, Hui; Sun, Litao; Zhong, Xinhua; Wan, Li-Jun

2016-03-30

The enhancement of power conversion efficiency (PCE) and the development of toxic Cd-, Pb-free quantum dots (QDs) are critical for the prosperity of QD-based solar cells. It is known that the properties (such as light harvesting range, band gap alignment, density of trap state defects, etc.) of QD light harvesters play a crucial effect on the photovoltaic performance of QD based solar cells. Herein, high quality ∼4 nm Cd-, Pb-free Zn-Cu-In-Se alloyed QDs with an absorption onset extending to ∼1000 nm were developed as effective light harvesters to construct quantum dot sensitized solar cells (QDSCs). Due to the small particle size, the developed QD sensitizer can be efficiently immobilized on TiO2 film electrode in less than 0.5 h. An average PCE of 11.66% and a certified PCE of 11.61% have been demonstrated in the QDSCs based on these Zn-Cu-In-Se QDs. The remarkably improved photovoltaic performance for Zn-Cu-In-Se QDSCs vs Cu-In-Se QDSCs (11.66% vs 9.54% in PCE) is mainly derived from the higher conduction band edge, which favors the photogenerated electron extraction and results in higher photocurrent, and the alloyed structure of Zn-Cu-In-Se QD light harvester, which benefits the suppression of charge recombination at photoanode/electrolyte interfaces and thus improves the photovoltage.

Overcoming the drawback of lower sense margin in tunnel FET based dynamic memory along with enhanced charge retention and scalability

NASA Astrophysics Data System (ADS)

Navlakha, Nupur; Kranti, Abhinav

2017-11-01

The work reports on the use of a planar tri-gate tunnel field effect transistor (TFET) to operate as dynamic memory at 85 °C with an enhanced sense margin (SM). Two symmetric gates (G1) aligned to the source at a partial region of intrinsic film result into better electrostatic control that regulates the read mechanism based on band-to-band tunneling, while the other gate (G2), positioned adjacent to the first front gate is responsible for charge storage and sustenance. The proposed architecture results in an enhanced SM of ˜1.2 μA μm-1 along with a longer retention time (RT) of ˜1.8 s at 85 °C, for a total length of 600 nm. The double gate architecture towards the source increases the tunneling current and also reduces short channel effects, enhancing SM and scalability, thereby overcoming the critical bottleneck faced by TFET based dynamic memories. The work also discusses the impact of overlap/underlap and interface charges on the performance of TFET based dynamic memory. Insights into device operation demonstrate that the choice of appropriate architecture and biases not only limit the trade-off between SM and RT, but also result in improved scalability with drain voltage and total length being scaled down to 0.8 V and 115 nm, respectively.

Heterojunctions of mixed phase TiO2 nanotubes with Cu, CuPt, and Pt nanoparticles: interfacial band alignment and visible light photoelectrochemical activity.

PubMed

Kar, Piyush; Zhang, Yun; Mahdi, Najia; Thakur, Ujwal K; Wiltshire, Benjamin D; Kisslinger, Ryan; Shankar, Karthik

2018-01-05

Anodically formed, vertically oriented, self-organized cylindrical TiO 2 nanotube arrays composed of the anatase phase undergo an interesting morphological and phase transition upon flame annealing to square-shaped nanotubes composed of both anatase and rutile phases. This is the first report on heterojunctions consisting of metal nanoparticles (NPs) deposited on square-shaped TiO 2 nanotube arrays (STNAs) with mixed rutile and anatase phase content. A simple photochemical deposition process was used to form Cu, CuPt, and Pt NPs on the STNAs, and an enhancement in the visible light photoelectrochemical water splitting performance for the NP-decorated STNAs was observed over the bare STNAs. Under narrow band illumination by visible photons at 410 nm and 505 nm, Cu NP-decorated STNAs performed the best, producing photocurrents 80% higher and 50 times higher than bare STNAs, respectively. Probing the energy level structure at the NP-STNA interface using ultraviolet photoelectron spectroscopy revealed Schottky barrier formation in the NP-decorated STNAs, which assists in separating the photogenerated charge carriers, as also confirmed by longer charge carrier lifetimes in NP-decorated STNAs. While all the NP-decorated STNAs showed enhanced visible light absorption compared to the bare STNAs, only the Cu NPs exhibited a clear plasmonic behavior with an extinction cross section that peaked at 550 nm.

Low-Temperature Solution-Processed ZnSe Electron Transport Layer for Efficient Planar Perovskite Solar Cells with Negligible Hysteresis and Improved Photostability.

PubMed

Li, Xin; Yang, Junyou; Jiang, Qinghui; Lai, Hui; Li, Shuiping; Xin, Jiwu; Chu, Weijing; Hou, Jingdi

2018-05-15

For a typical perovskite solar cell (PKSC), the electron transport layer (ETL) has a great effect on device performance and stability. Herein, we manifest that low-temperature solution-processed ZnSe can be used as a potential ETL for PKSCs. Our optimized device with ZnSe ETL has achieved a high power conversion efficiency (PCE) of 17.78% with negligible hysteresis, compared with the TiO 2 based cell (13.76%). This enhanced photovoltaic performance is attributed to the suitable band alignment, high electron mobility, and reduced charge accumulation at the interface of ETL/perovskite. Encouraging results were obtained when the thin layer of ZnSe cooperated with TiO 2 . It shows that the device based on the TiO 2 /ZnSe ETL with cascade conduction band level can effectively reduce the interfacial charge recombination and promote carrier transfer with the champion PCE of 18.57%. In addition, the ZnSe-based device exhibits a better photostability than the control device due to the greater ultraviolet (UV) light harvesting of the ZnSe layer, which can efficiently prevent the perovskite film from intense UV-light exposure to avoid associated degradation. Consequently, our results present that a promising ETL can be a potential candidate of the n-type ETL for commercialization of efficient and photostable PKSCs.

Electronic properties of blue phosphorene/graphene and blue phosphorene/graphene-like gallium nitride heterostructures.

PubMed

Sun, Minglei; Chou, Jyh-Pin; Yu, Jin; Tang, Wencheng

2017-07-05

Blue phosphorene (BlueP) is a graphene-like phosphorus nanosheet which was synthesized very recently for the first time [Nano Lett., 2016, 16, 4903-4908]. The combination of electronic properties of two different two-dimensional materials in an ultrathin van der Waals (vdW) vertical heterostructure has been proved to be an effective approach to the design of novel electronic and optoelectronic devices. Therefore, we used density functional theory to investigate the structural and electronic properties of two BlueP-based heterostructures - BlueP/graphene (BlueP/G) and BlueP/graphene-like gallium nitride (BlueP/g-GaN). Our results showed that the semiconducting nature of BlueP and the Dirac cone of G are well preserved in the BlueP/G vdW heterostructure. Moreover, by applying a perpendicular electric field, it is possible to tune the position of the Dirac cone of G with respect to the band edge of BlueP, resulting in the ability to control the Schottky barrier height. For the BlueP/g-GaN vdW heterostructure, BlueP forms an interface with g-GaN with a type-II band alignment, which is a promising feature for unipolar electronic device applications. Furthermore, we discovered that both G and g-GaN can be used as an active layer for BlueP to facilitate charge injection and enhance the device performance.

Rashba quantum wire: exact solution and ballistic transport.

PubMed

Perroni, C A; Bercioux, D; Ramaglia, V Marigliano; Cataudella, V

2007-05-08

The effect of Rashba spin-orbit interaction in quantum wires with hard-wall boundaries is discussed. The exact wavefunction and eigenvalue equation are worked out, pointing out the mixing between the spin and spatial parts. The spectral properties are also studied within perturbation theory with respect to the strength of the spin-orbit interaction and diagonalization procedure. A comparison is made with the results of a simple model, the two-band model, that takes account only of the first two sub-bands of the wire. Finally, the transport properties within the ballistic regime are analytically calculated for the two-band model and through a tight-binding Green function for the entire system. Single and double interfaces separating regions with different strengths of spin-orbit interaction are analysed by injecting carriers into the first and the second sub-band. It is shown that in the case of a single interface the spin polarization in the Rashba region is different from zero, and in the case of two interfaces the spin polarization shows oscillations due to spin-selective bound states.

ESTL tracking and data relay satellite /TDRSS/ simulation system

NASA Technical Reports Server (NTRS)

Kapell, M. H.

1980-01-01

The Tracking Data Relay Satellite System (TDRSS) provides single access forward and return communication links with the Shuttle/Orbiter via S-band and Ku-band frequency bands. The ESTL (Electronic Systems Test Laboratory) at Lyndon B. Johnson Space Center (JSC) utilizes a TDRS satellite simulator and critical TDRS ground hardware for test operations. To accomplish Orbiter/TDRSS relay communications performance testing in the ESTL, a satellite simulator was developed which met the specification requirements of the TDRSS channels utilized by the Orbiter. Actual TDRSS ground hardware unique to the Orbiter communication interfaces was procured from individual vendors, integrated in the ESTL, and interfaced via a data bus for control and status monitoring. This paper discusses the satellite simulation hardware in terms of early development and subsequent modifications. The TDRS ground hardware configuration and the complex computer interface requirements are reviewed. Also, special test hardware such as a radio frequency interference test generator is discussed.

High performance as-grown and annealed high band gap tunnel junctions: Te behavior at the interface

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bedair, S. M., E-mail: bedair@ncsu.edu; Harmon, Jeffrey L.; Carlin, C. Zachary

2016-05-16

The performance of n{sup +}-InGaP(Te)/p{sup +}-AlGaAs(C) high band gap tunnel junctions (TJ) is critical for achieving high efficiency in multijunction photovoltaics. Several limitations for as grown and annealed TJ can be attributed to the Te doping of InGaP and its behavior at the junction interface. Te atoms in InGaP tend to get attached at step edges, resulting in a Te memory effect. In this work, we use the peak tunneling current (J{sub pk}) in this TJ as a diagnostic tool to study the behavior of the Te dopant at the TJ interface. Additionally, we used our understanding of Te behaviormore » at the interface, guided by device modeling, to modify the Te source shut-off procedure and the growth rate. These modifications lead to a record performance for both the as-grown (2000 A/cm{sup 2}) and annealed (1000 A/cm{sup 2}) high band gap tunnel junction.« less

Optical and structural properties of amorphous Se x Te100- x aligned nanorods

NASA Astrophysics Data System (ADS)

Al-Agel, Faisal A.

2013-12-01

In the present work, we report studies on optical and structural phenomenon in as-deposited thin films composed of aligned nanorods of amorphous Se x Te100- x ( x = 3, 6, 9, and 12). In structural studies, field emission scanning electron microscopic (FESEM) images suggest that these thin films contain high yield of aligned nanorods. These nanorods show a completely amorphous nature, which is verified by X-ray diffraction patterns of these thin films. Optical studies include the measurement of spectral dependence of absorption, reflection, and transmission of these thin films, respectively. On the basis of optical absorption data, a direct optical band gap is observed. This observation of a direct optical band gap in these nanorods is interesting as chalcogenides normally show an indirect band gap, and due to this reason, these materials could not become very popular for semiconducting devices. Therefore, this is an important report and will open up new directions for the application of these materials in semiconducting devices. The value of this optical band gap is found to decrease with the increase in selenium (Se) concentration. The reflection and absorption data are employed to estimate the values of optical constants (extinction coefficient ( k) and refractive index ( n)). From the spectral dependence of these optical constants, it is found that the values of refractive index ( n) increase, whereas the values of extinction coefficient ( k) decrease with the increase in photon energy. The real and imaginary parts of dielectric constants calculated with the values of extinction coefficient ( k) and refractive index ( n), are found to vary with photon energy and dopant concentration.

Surface passivation of p-type Ge substrate with high-quality GeN{sub x} layer formed by electron-cyclotron-resonance plasma nitridation at low temperature

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fukuda, Yukio; Otani, Yohei; Okamoto, Hiroshi

2011-09-26

We have investigated the effects of the formation temperature and postmetallization annealing (PMA) on the interface properties of GeN{sub x}/p-Ge fabricated by the plasma nitridation of Ge substrates using an electron-cyclotron-resonance-generated nitrogen plasma. The nitridation temperature is found to be a critical parameter in improving the finally obtained GeN{sub x}/Ge interface properties. The GeN{sub x}/Ge formed at room temperature and treated by PMA at 400 deg. C exhibits the best interface properties with an interface trap density of 1 x 10{sup 11 }cm{sup -2 }eV{sup -1}. The GeN{sub x}/Ge interface is unpinned and the Fermi level at the Ge surfacemore » can move from the valence band edge to the conduction band edge.« less

Electrostatic analysis of n-doped SrTiO{sub 3} metal-insulator-semiconductor systems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kamerbeek, A. M., E-mail: a.m.kamerbeek@rug.nl; Banerjee, T.; Hueting, R. J. E.

2015-12-14

Electron doped SrTiO{sub 3}, a complex-oxide semiconductor, possesses novel electronic properties due to its strong temperature and electric-field dependent permittivity. Due to the high permittivity, metal/n-SrTiO{sub 3} systems show reasonably strong rectification even when SrTiO{sub 3} is degenerately doped. Our experiments show that the insertion of a sub nanometer layer of AlO{sub x} in between the metal and n-SrTiO{sub 3} interface leads to a dramatic reduction of the Schottky barrier height (from around 0.90 V to 0.25 V). This reduces the interface resistivity by 4 orders of magnitude. The derived electrostatic analysis of the metal-insulator-semiconductor (n-SrTiO{sub 3}) system is consistent with thismore » trend. When compared with a Si based MIS system, the change is much larger and mainly governed by the high permittivity of SrTiO{sub 3}. The non-linear permittivity of n-SrTiO{sub 3} leads to unconventional properties such as a temperature dependent surface potential non-existent for semiconductors with linear permittivity such as Si. This allows tuning of the interfacial band alignment, and consequently the Schottky barrier height, in a much more drastic way than in conventional semiconductors.« less