Indium phosphide nanowires and their applications in optoelectronic devices.

PubMed

Zafar, Fateen; Iqbal, Azhar

2016-03-01

Group IIIA phosphide nanocrystalline semiconductors are of great interest among the important inorganic materials because of their large direct band gaps and fundamental physical properties. Their physical properties are exploited for various potential applications in high-speed digital circuits, microwave and optoelectronic devices. Compared to II-VI and I-VII semiconductors, the IIIA phosphides have a high degree of covalent bonding, a less ionic character and larger exciton diameters. In the present review, the work done on synthesis of III-V indium phosphide (InP) nanowires (NWs) using vapour- and solution-phase approaches has been discussed. Doping and core-shell structure formation of InP NWs and their sensitization using higher band gap semiconductor quantum dots is also reported. In the later section of this review, InP NW-polymer hybrid material is highlighted in view of its application as photodiodes. Lastly, a summary and several different perspectives on the use of InP NWs are discussed.

BN-C Hybrid Nanoribbons as Gas Sensors

NASA Astrophysics Data System (ADS)

Darvishi Gilan, Mahdi; Chegel, Raad

2018-02-01

The effects of carbon monoxide (CO) and ammonia (NH3) molecules adsorption on the various composites of boron nitride and graphene BN-C hybrid nanoribbons are investigated using the non-equilibrium Green's function (NEGF) technique based on density functional theory (DFT). The effects of adsorption with possible random configurations on the average of the density of states (DOS), transmission coefficient, and the current-voltage ( I- V) characteristics are calculated. The results indicate that, by embedding armchair graphene nanoribbon (AGNR) with boron nitride nanoribbon (BNNR), the various electronic properties can be observed after gas molecule adsorption. The electronic structure and gap of hybrids system is modified due to gas adsorption, and the systems act like the n-type semiconductor by NH3 molecule adsorption. The hybrid structures due to their tunable band gap are better candidates for gas detecting compared to the pristine BNNRs and AGNRs.

Strain-induced band-gap engineering of graphene monoxide and its effect on graphene

NASA Astrophysics Data System (ADS)

Pu, H. H.; Rhim, S. H.; Hirschmugl, C. J.; Gajdardziska-Josifovska, M.; Weinert, M.; Chen, J. H.

2013-02-01

Using first-principles calculations we demonstrate the feasibility of band-gap engineering in two-dimensional crystalline graphene monoxide (GMO), a recently reported graphene-based material with a 1:1 carbon/oxygen ratio. The band gap of GMO, which can be switched between direct and indirect, is tunable over a large range (0-1.35 eV) for accessible strains. Electron and hole transport occurs predominantly along the zigzag and armchair directions (armchair for both) when GMO is a direct- (indirect-) gap semiconductor. A band gap of ˜0.5 eV is also induced in graphene at the K' points for GMO/graphene hybrid systems.

Colloidal synthesis of Cu-ZnO and Cu@CuNi-ZnO hybrid nanocrystals with controlled morphologies and multifunctional properties

NASA Astrophysics Data System (ADS)

Zeng, Deqian; Gong, Pingyun; Chen, Yuanzhi; Zhang, Qinfu; Xie, Qingshui; Peng, Dong-Liang

2016-06-01

Metal-semiconductor hybrid nanocrystals have received extensive attention owing to their multiple functionalities which can find wide technological applications. The utilization of low-cost non-noble metals to construct novel metal-semiconductor hybrid nanocrystals is important and meaningful for their large-scale applications. In this study, a facile solution approach is developed for the synthesis of Cu-ZnO hybrid nanocrystals with well-controlled morphologies, including nanomultipods, core-shell nanoparticles, nanopyramids and core-shell nanowires. In the synthetic strategy, Cu nanocrystals formed in situ serve as seeds for the heterogeneous nucleation and growth of ZnO, and it eventually forms various Cu-ZnO hetero-nanostructures under different reaction conditions. These hybrid nanocrystals possess well-defined and stable heterostructure junctions. The ultraviolet-visible-near infrared spectra reveal morphology-dependent surface plasmon resonance absorption of Cu and the band gap absorption of ZnO. Furthermore, we construct a novel Cu@CuNi-ZnO ternary hetero-nanostructure by incorporating the magnetic metal Ni into the pre-synthesized colloidal Cu nanocrystals. Such hybrid nanocrystals possess a magnetic Cu-Ni intermediate layer between the ZnO shell and the Cu core, and exhibit ferromagnetic/superparamagnetic properties which expand their functionalities. Finally, enhanced photocatalytic activities are observed in the as-prepared non-noble metal-ZnO hybrid nanocrystals. This study not only provides an economical way to prepare high-quality morphology-controlled Cu-ZnO hybrid nanocrystals for potential applications in the fields of photocatalysis and photovoltaic devices, but also opens up new opportunities in designing ternary non-noble metal-semiconductor hybrid nanocrystals with multifunctionalities.Metal-semiconductor hybrid nanocrystals have received extensive attention owing to their multiple functionalities which can find wide technological applications. The utilization of low-cost non-noble metals to construct novel metal-semiconductor hybrid nanocrystals is important and meaningful for their large-scale applications. In this study, a facile solution approach is developed for the synthesis of Cu-ZnO hybrid nanocrystals with well-controlled morphologies, including nanomultipods, core-shell nanoparticles, nanopyramids and core-shell nanowires. In the synthetic strategy, Cu nanocrystals formed in situ serve as seeds for the heterogeneous nucleation and growth of ZnO, and it eventually forms various Cu-ZnO hetero-nanostructures under different reaction conditions. These hybrid nanocrystals possess well-defined and stable heterostructure junctions. The ultraviolet-visible-near infrared spectra reveal morphology-dependent surface plasmon resonance absorption of Cu and the band gap absorption of ZnO. Furthermore, we construct a novel Cu@CuNi-ZnO ternary hetero-nanostructure by incorporating the magnetic metal Ni into the pre-synthesized colloidal Cu nanocrystals. Such hybrid nanocrystals possess a magnetic Cu-Ni intermediate layer between the ZnO shell and the Cu core, and exhibit ferromagnetic/superparamagnetic properties which expand their functionalities. Finally, enhanced photocatalytic activities are observed in the as-prepared non-noble metal-ZnO hybrid nanocrystals. This study not only provides an economical way to prepare high-quality morphology-controlled Cu-ZnO hybrid nanocrystals for potential applications in the fields of photocatalysis and photovoltaic devices, but also opens up new opportunities in designing ternary non-noble metal-semiconductor hybrid nanocrystals with multifunctionalities. Electronic supplementary information (ESI) available: Synthesis and TEM images of pure ZnO nanocrystals. Photocatalytic testing procedures and degradation curves. SEM and TEM images, SAED pattern and EDS spectra and maps of parts of Cu-ZnO hybrid samples. A schematic image of coincident lattice matching between Cu and ZnO. STEM-EDS elemental maps and XRD pattern of the Cu@CuNi-ZnO sample. Comparative synthetic parameters. See DOI: 10.1039/c6nr02055k

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).

BC8 Silicon (Si-III) is a Narrow-Gap Semiconductor

NASA Astrophysics Data System (ADS)

Zhang, Haidong; Liu, Hanyu; Wei, Kaya; Kurakevych, Oleksandr O.; Le Godec, Yann; Liu, Zhenxian; Martin, Joshua; Guerrette, Michael; Nolas, George S.; Strobel, Timothy A.

2017-04-01

Large-volume, phase-pure synthesis of BC8 silicon (I a 3 ¯ , c I 16 ) has enabled bulk measurements of optical, electronic, and thermal properties. Unlike previous reports that conclude BC8-Si is semimetallic, we demonstrate that this phase is a direct band gap semiconductor with a very small energy gap and moderate carrier concentration and mobility at room temperature, based on far- and midinfrared optical spectroscopy, temperature-dependent electrical conductivity, Seebeck and heat capacity measurements. Samples exhibit a plasma wavelength near 11 μ m , indicating potential for infrared plasmonic applications. Thermal conductivity is reduced by 1-2 orders of magnitude depending on temperature as compared with the diamond cubic (DC-Si) phase. The electronic structure and dielectric properties can be reproduced by first-principles calculations with hybrid functionals after adjusting the level of exact Hartree-Fock (HF) exchange mixing. These results clarify existing limited and controversial experimental data sets and ab initio calculations.

Electronic Properties, Screening, and Efficient Carrier Transport in NaSbS 2

DOE PAGES

Sun, Jifeng; Singh, David J.

2017-02-13

NaSbS 2 is a semiconductor that was recently shown to have remarkable efficacy as a solar absorber indicating efficient charge collection even in material containing defects. We report first-principles calculations of properties that show (1) an indirect gap only slightly smaller than the direct gap, which may impede the recombination of photoexcited carriers, (2) highly anisotropic electronic and optical properties reflecting a layered crystal structure, (3) a pushed-up valence-band maximum due to repulsion from the Sb 5s states, and (4) cross-gap hybridization between the S p—derived valence bands and the Sb 5p states. This latter feature leads to enhanced Bornmore » effective charges that can provide local screening and, therefore, defect tolerance. Finally, these features are discussed in relation to the performance of the compound as a semiconductor with efficient charge collection.« less

High Photoluminescence Quantum Yield in Band Gap Tunable Bromide Containing Mixed Halide Perovskites.

PubMed

Sutter-Fella, Carolin M; Li, Yanbo; Amani, Matin; Ager, Joel W; Toma, Francesca M; Yablonovitch, Eli; Sharp, Ian D; Javey, Ali

2016-01-13

Hybrid organic-inorganic halide perovskite based semiconductor materials are attractive for use in a wide range of optoelectronic devices because they combine the advantages of suitable optoelectronic attributes and simultaneously low-cost solution processability. Here, we present a two-step low-pressure vapor-assisted solution process to grow high quality homogeneous CH3NH3PbI3-xBrx perovskite films over the full band gap range of 1.6-2.3 eV. Photoluminescence light-in versus light-out characterization techniques are used to provide new insights into the optoelectronic properties of Br-containing hybrid organic-inorganic perovskites as a function of optical carrier injection by employing pump-powers over a 6 orders of magnitude dynamic range. The internal luminescence quantum yield of wide band gap perovskites reaches impressive values up to 30%. This high quantum yield translates into substantial quasi-Fermi level splitting and high "luminescence or optically implied" open-circuit voltage. Most importantly, both attributes, high internal quantum yield and high optically implied open-circuit voltage, are demonstrated over the entire band gap range (1.6 eV ≤ Eg ≤ 2.3 eV). These results establish the versatility of Br-containing perovskite semiconductors for a variety of applications and especially for the use as high-quality top cell in tandem photovoltaic devices in combination with industry dominant Si bottom cells.

Colloidal synthesis of Cu-ZnO and Cu@CuNi-ZnO hybrid nanocrystals with controlled morphologies and multifunctional properties.

PubMed

Zeng, Deqian; Gong, Pingyun; Chen, Yuanzhi; Zhang, Qinfu; Xie, Qingshui; Peng, Dong-Liang

2016-06-02

Metal-semiconductor hybrid nanocrystals have received extensive attention owing to their multiple functionalities which can find wide technological applications. The utilization of low-cost non-noble metals to construct novel metal-semiconductor hybrid nanocrystals is important and meaningful for their large-scale applications. In this study, a facile solution approach is developed for the synthesis of Cu-ZnO hybrid nanocrystals with well-controlled morphologies, including nanomultipods, core-shell nanoparticles, nanopyramids and core-shell nanowires. In the synthetic strategy, Cu nanocrystals formed in situ serve as seeds for the heterogeneous nucleation and growth of ZnO, and it eventually forms various Cu-ZnO hetero-nanostructures under different reaction conditions. These hybrid nanocrystals possess well-defined and stable heterostructure junctions. The ultraviolet-visible-near infrared spectra reveal morphology-dependent surface plasmon resonance absorption of Cu and the band gap absorption of ZnO. Furthermore, we construct a novel Cu@CuNi-ZnO ternary hetero-nanostructure by incorporating the magnetic metal Ni into the pre-synthesized colloidal Cu nanocrystals. Such hybrid nanocrystals possess a magnetic Cu-Ni intermediate layer between the ZnO shell and the Cu core, and exhibit ferromagnetic/superparamagnetic properties which expand their functionalities. Finally, enhanced photocatalytic activities are observed in the as-prepared non-noble metal-ZnO hybrid nanocrystals. This study not only provides an economical way to prepare high-quality morphology-controlled Cu-ZnO hybrid nanocrystals for potential applications in the fields of photocatalysis and photovoltaic devices, but also opens up new opportunities in designing ternary non-noble metal-semiconductor hybrid nanocrystals with multifunctionalities.

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.

Carbon kagome lattice and orbital-frustration-induced metal-insulator transition for optoelectronics.

PubMed

Chen, Yuanping; Sun, Y Y; Wang, H; West, D; Xie, Yuee; Zhong, J; Meunier, V; Cohen, Marvin L; Zhang, S B

2014-08-22

A three-dimensional elemental carbon kagome lattice, made of only fourfold-coordinated carbon atoms, is proposed based on first-principles calculations. Despite the existence of 60° bond angles in the triangle rings, widely perceived to be energetically unfavorable, the carbon kagome lattice is found to display exceptional stability comparable to that of C(60). The system allows us to study the effects of triangular frustration on the electronic properties of realistic solids, and it demonstrates a metal-insulator transition from that of graphene to a direct gap semiconductor in the visible blue region. By minimizing s-p orbital hybridization, which is an intrinsic property of carbon, not only the band edge states become nearly purely frustrated p states, but also the band structure is qualitatively different from any known bulk elemental semiconductors. For example, the optical properties are similar to those of direct-gap semiconductors GaN and ZnO, whereas the effective masses are comparable to or smaller than those of Si.

Indium phosphide nanowires and their applications in optoelectronic devices

PubMed Central

Zafar, Fateen

2016-01-01

Group IIIA phosphide nanocrystalline semiconductors are of great interest among the important inorganic materials because of their large direct band gaps and fundamental physical properties. Their physical properties are exploited for various potential applications in high-speed digital circuits, microwave and optoelectronic devices. Compared to II–VI and I–VII semiconductors, the IIIA phosphides have a high degree of covalent bonding, a less ionic character and larger exciton diameters. In the present review, the work done on synthesis of III–V indium phosphide (InP) nanowires (NWs) using vapour- and solution-phase approaches has been discussed. Doping and core–shell structure formation of InP NWs and their sensitization using higher band gap semiconductor quantum dots is also reported. In the later section of this review, InP NW-polymer hybrid material is highlighted in view of its application as photodiodes. Lastly, a summary and several different perspectives on the use of InP NWs are discussed. PMID:27118920

Excited State Properties of Hybrid Perovskites.

PubMed

Saba, Michele; Quochi, Francesco; Mura, Andrea; Bongiovanni, Giovanni

2016-01-19

Metal halide perovskites have come to the attention of the scientific community for the progress achieved in solar light conversion. Energy sustainability is one of the priorities of our society, and materials advancements resulting in low-cost but efficient solar cells and large-area lighting devices represent a major goal for applied research. From a basic point of view, perovskites are an exotic class of hybrid materials combining some merits of organic and inorganic semiconductors: large optical absorption, large mobilities, and tunable band gap together with the possibility to be processed in solution. When a novel class of promising semiconductors comes into the limelight, lively discussions ensue on the photophysics of band-edge excitations, because just the states close to the band edge are entailed in energy/charge transport and light emission. This was the case several decades ago for III-V semiconductors, it has been up to 10 years ago for organics, and it is currently the case for perovskites. Our aim in this Account is to rationalize the body of experimental evidence on perovskite photophysics in a coherent theoretical framework, borrowing from the knowledge acquired over the years in materials optoelectronics. A crucial question is whether photon absorption leads to a population of unbound, conductive free charges or instead excitons, neutral and insulating bound states created by Coulomb interaction just below the energy of the band gap. We first focus on the experimental estimates of the exciton binding energy (Eb): at room temperature, Eb is comparable to the thermal energy kBT in MAPbI3 and increases up to values 2-3kBT in wide band gap MAPbBr3 and MAPbCl3. Statistical considerations predict that these values, even though comparable to or larger than thermal energy, let free carriers prevail over bound excitons for all levels of excitation densities relevant for devices. The analysis of photophysics evidence confirms that all hybrid halide perovskites behave as free-charge semiconductors. Thanks to such property, in combination with band gap energies covering the entire solar spectrum, perovskites represent a promising materials platform for highly efficient, single and multijunction solar cells. Concerning the use of perovskites as color-tunable materials in light emitting devices, free-charges are not the preferred species, as they recombine radiatively through a bimolecular process that is inefficient at the charge-injection levels typical of LED operation. Strategies to overcome this limit, and thus extend the use of perovskite materials beyond solar energy conversion, could be borrowed from inorganic semiconductor optoelectronics and include the fabrication of nanostructures with reduced dimensionality to alter the electronic density of states, as well as engineering composite materials.

Optical Dark-Field and Electron Energy Loss Imaging and Spectroscopy of Symmetry-Forbidden Modes in Loaded Nanogap Antennas.

PubMed

Brintlinger, Todd; Herzing, Andrew A; Long, James P; Vurgaftman, Igor; Stroud, Rhonda; Simpkins, B S

2015-06-23

We have produced large numbers of hybrid metal-semiconductor nanogap antennas using a scalable electrochemical approach and systematically characterized the spectral and spatial character of their plasmonic modes with optical dark-field scattering, electron energy loss spectroscopy with principal component analysis, and full wave simulations. The coordination of these techniques reveal that these nanostructures support degenerate transverse modes which split due to substrate interactions, a longitudinal mode which scales with antenna length, and a symmetry-forbidden gap-localized transverse mode. This gap-localized transverse mode arises from mode splitting of transverse resonances supported on both antenna arms and is confined to the gap load enabling (i) delivery of substantial energy to the gap material and (ii) the possibility of tuning the antenna resonance via active modulation of the gap material's optical properties. The resonant position of this symmetry-forbidden mode is sensitive to gap size, dielectric strength of the gap material, and is highly suppressed in air-gapped structures which may explain its absence from the literature to date. Understanding the complex modal structure supported on hybrid nanosystems is necessary to enable the multifunctional components many seek.

Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3 : A hybrid functional and self-consistent GW+vertex-corrections study

NASA Astrophysics Data System (ADS)

Franchini, C.; Sanna, A.; Marsman, M.; Kresse, G.

2010-02-01

BaBiO3 is characterized by a charge disproportionation with half of the Bi atoms possessing a valence 3+ and half a valence 5+ . Because of self-interaction errors, local- and semilocal-density functionals fail to describe the charge disproportionation quantitatively, yielding a too small structural distortion and no band gap. Using hybrid functionals, we obtain a satisfactory description of the structural, electronic, optical, and vibrational properties of BaBiO3 . The results obtained using GW (Green’s function G and screened Coulomb potential W) based schemes on top of hybrid functionals, including fully self-consistent GW calculations with vertex corrections in the dielectric screening, qualitatively confirm the Heyd-Scuseria-Ernzerhof picture but a systematic overestimation of the band gap by about 0.4 eV is observed.

[CH(3)(CH(2))(11)NH(3)]SnI(3): a hybrid semiconductor with MoO(3)-type tin(II) iodide layers.

PubMed

Xu, Zhengtao; Mitzi, David B

2003-10-20

The organic-inorganic hybrid [CH(3)(CH(2))(11)NH(3)]SnI(3) presents a lamellar structure with a Sn-I framework isotypic to that of MoO(3). The SnI(3)(-) layer consists of edge and corner-sharing SnI(6) octahedra in which one of the six Sn-I bonds is distinctly elongated (e.g., 3.62 A), indicating lone-pair stereoactivity for the Sn(II) atom. The overall electronic character remains comparable with that of the well-studied SnI(4)(2)(-)-based perovskite semiconductors, such as [CH(3)(CH(2))(11)NH(3)](2)SnI(4), with a red-shifted and broadened exciton peak associated with the band gap, apparently due to the increased dimensionality of the Sn-I framework. The title compound offers, aside from the hybrid perovskites, a new type of solution-processable Sn-I network for potential applications in semiconductive devices.

Spectral properties of excitons in the bilayer graphene

NASA Astrophysics Data System (ADS)

Apinyan, V.; Kopeć, T. K.

2018-01-01

In this paper, we consider the spectral properties of the bilayer graphene with the local excitonic pairing interaction between the electrons and holes. We consider the generalized Hubbard model, which includes both intralayer and interlayer Coulomb interaction parameters. The solution of the excitonic gap parameter is used to calculate the electronic band structure, single-particle spectral functions, the hybridization gap, and the excitonic coherence length in the bilayer graphene. We show that the local interlayer Coulomb interaction is responsible for the semimetal-semiconductor transition in the double layer system, and we calculate the hybridization gap in the band structure above the critical interaction value. The formation of the excitonic band gap is reported as the threshold process and the momentum distribution functions have been calculated numerically. We show that in the weak coupling limit the system is governed by the Bardeen-Cooper-Schrieffer (BCS)-like pairing state. Contrary, in the strong coupling limit the excitonic condensate states appear in the semiconducting phase, by forming the Dirac's pockets in the reciprocal space.

High Photoluminescence Quantum Yield in Band Gap Tunable Bromide Containing Mixed Halide Perovskites

DOE PAGES

Sutter-Fella, Carolin M.; Li, Yanbo; Amani, Matin; ...

2015-12-21

Hybrid organic-inorganic halide perovskite based semiconductor materials are attractive for use in a wide range of optoelectronic devices because they combine the advantages of suitable optoelectronic attributes and simultaneously low-cost solution processability. Here, we present a two-step low-pressure vapor-assisted solution process to grow high quality homogeneous CH 3NH 3PbI 3-xBr x perovskite films over the full band gap range of 1.6-2.3 eV. Photoluminescence light-in versus light-out characterization techniques are used to provide new insights into the optoelectronic properties of Br-containing hybrid organic-inorganic perovskites as a function of optical carrier injection by employing pump-powers over a 6 orders of magnitude dynamicmore » range. The internal luminescence quantum yield of wide band gap perovskites reaches impressive values up to 30%. This high quantum yield translates into substantial quasi-Fermi level splitting and high "luminescence or optically implied" open-circuit voltage. Most importantly, both attributes, high internal quantum yield and high optically implied open-circuit voltage, are demonstrated over the entire band gap range (1.6 eV ≤ E g ≤ 2.3 eV). These results establish the versatility of Br-containing perovskite semiconductors for a variety of applications and especially for the use as high-quality top cell in tandem photovoltaic devices in combination with industry dominant Si bottom cells. (Figure Presented).« less

Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

NASA Astrophysics Data System (ADS)

Garwood, T.; Modine, N. A.; Krishna, S.

2017-03-01

The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. Developing a procedure to accurately predict band gaps using hybrid density functional theory lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structures calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.

Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory

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

Garwood, Tristan; Modine, Normand A.; Krishna, S.

2016-12-18

The application of first-principles calculations holds promise for greatly improving our understanding of semiconductor superlattices. By developing a procedure to accurately predict band gaps using hybrid density functional theory, it lays the groundwork for future studies investigating more nuanced properties of these structures. Our approach allows a priori prediction of the properties of SLS structures using only the band gaps of the constituent materials. Furthermore, it should enable direct investigation of the effects of interface structure, e.g., intermixing or ordering at the interface, on SLS properties. In this paper, we present band gap data for various InAs/GaSb type-II superlattice structuresmore » calculated using the generalized Kohn-Sham formulation of density functional theory. A PBE0-type hybrid functional was used, and the portion of the exact exchange was tuned to fit the band gaps of the binary compounds InAs and GaSb with the best agreement to bulk experimental values obtained with 18% of the exact exchange. The heterostructures considered in this study are 6 monolayer (ML) InAs/6 ML GaSb, 8 ML InAs/8 ML GaSb and 10 ML InAs/10 ML GaSb with deviations from the experimental band gaps ranging from 3% to 11%.« less

Platinum nanoparticles on gallium nitride surfaces: effect of semiconductor doping on nanoparticle reactivity.

PubMed

Schäfer, Susanne; Wyrzgol, Sonja A; Caterino, Roberta; Jentys, Andreas; Schoell, Sebastian J; Hävecker, Michael; Knop-Gericke, Axel; Lercher, Johannes A; Sharp, Ian D; Stutzmann, Martin

2012-08-01

Platinum nanoparticles supported on n- and p-type gallium nitride (GaN) are investigated as novel hybrid systems for the electronic control of catalytic activity via electronic interactions with the semiconductor support. In situ oxidation and reduction were studied with high pressure photoemission spectroscopy. The experiments revealed that the underlying wide-band-gap semiconductor has a large influence on the chemical composition and oxygen affinity of supported nanoparticles under X-ray irradiation. For as-deposited Pt cuboctahedra supported on n-type GaN, a higher fraction of oxidized surface atoms was observed compared to cuboctahedral particles supported on p-type GaN. Under an oxygen atmosphere, immediate oxidation was recorded for nanoparticles on n-type GaN, whereas little oxidation was observed for nanoparticles on p-type GaN. Together, these results indicate that changes in the Pt chemical state under X-ray irradiation depend on the type of GaN doping. The strong interaction between the nanoparticles and the support is consistent with charge transfer of X-ray photogenerated free carriers at the semiconductor-nanoparticle interface and suggests that GaN is a promising wide-band-gap support material for photocatalysis and electronic control of catalysis.

Electron-ion coupling in semiconductors beyond Fermi's Golden Rule [On the electron-ion coupling in semiconductors beyond Fermi's Golden Rule

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

Medvedev, Nikita; Li, Zheng; Tkachenko, Victor

2017-01-31

In the present study, a theoretical study of electron-phonon (electron-ion) coupling rates in semiconductors driven out of equilibrium is performed. Transient change of optical coefficients reflects the band gap shrinkage in covalently bonded materials, and thus, the heating of atomic lattice. Utilizing this dependence, we test various models of electron-ion coupling. The simulation technique is based on tight-binding molecular dynamics. Our simulations with the dedicated hybrid approach (XTANT) indicate that the widely used Fermi's golden rule can break down describing material excitation on femtosecond time scales. In contrast, dynamical coupling proposed in this work yields a reasonably good agreement ofmore » simulation results with available experimental data.« less

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

Sutter-Fella, Carolin M.; Li, Yanbo; Amani, Matin

Hybrid organic-inorganic halide perovskite based semiconductor materials are attractive for use in a wide range of optoelectronic devices because they combine the advantages of suitable optoelectronic attributes and simultaneously low-cost solution processability. Here, we present a two-step low-pressure vapor-assisted solution process to grow high quality homogeneous CH 3NH 3PbI 3-xBr x perovskite films over the full band gap range of 1.6-2.3 eV. Photoluminescence light-in versus light-out characterization techniques are used to provide new insights into the optoelectronic properties of Br-containing hybrid organic-inorganic perovskites as a function of optical carrier injection by employing pump-powers over a 6 orders of magnitude dynamicmore » range. The internal luminescence quantum yield of wide band gap perovskites reaches impressive values up to 30%. This high quantum yield translates into substantial quasi-Fermi level splitting and high "luminescence or optically implied" open-circuit voltage. Most importantly, both attributes, high internal quantum yield and high optically implied open-circuit voltage, are demonstrated over the entire band gap range (1.6 eV ≤ E g ≤ 2.3 eV). These results establish the versatility of Br-containing perovskite semiconductors for a variety of applications and especially for the use as high-quality top cell in tandem photovoltaic devices in combination with industry dominant Si bottom cells. (Figure Presented).« less

Design and analysis of novel photocatalytic materials

NASA Astrophysics Data System (ADS)

Boppana, Venkata Bharat Ram

The development of sustainable sources of energy to decrease our dependence on non-renewable fossil fuels and the reduction of emissions causing global warming are important technological challenges of the 21st century. Production of solar fuels by photocatalysis is one potential route to reduce the impact of those problems. The most widely applied photocatalyst is TiO2 because it is stable, non-toxic and inexpensive. Still, it cannot utilize the solar spectrum efficiently as its band gap is 3.2 eV thus able to absorb only 3% of sun light. This thesis therefore explores multiple avenues towards improving the light absorption capability of semiconductor materials without loss in activity. To achieve this objective, the valence band hybridization method of band gap reduction was utilized. This technique is based on introducing new orbitals at the top of valence band of the semiconductor that can then hybridize with existing orbitals. The hybridization then raises the maximum of the valence band thereby reducing the band gap. This technique has the added advantage of increasing the mobility of oxidizing holes in the now dispersed valence band. In practice, this can be achieved by introducing N 2p or Sn 5s orbitals in the valence band of an oxide. We initially designed novel zinc gallium oxy-nitrides, with the spinel structure and band gaps in the visible region of the solar spectrum, by nitridation of a zinc gallate precursor produced by sol-gel synthesis. These spinel oxy-nitrides have band gaps of 2.5 to 2.7 eV, surface areas of 16 to 36 m 2/g, and nitrogen content less than 1.5%. They are active towards degradation of organic molecules in visible light. Density functional theory calculations show that this band gap reduction in part is associated with hybridization between the dopant N 2p states with Zn 3d orbitals at the top of the valence band. While spinel oxy-nitrides are produced under nitridation at 550°C, at higher temperatures they are consumed to form wurzitic oxy-nitrides. The wurzite materials also have band gaps less than 3 eV but their surface areas are 2 to 5 m2/g. The thesis explores in detail the changes associated with the gallium coordination as the spinel zinc gallate precursor transforms into the spinel oxy-nitride at 550°C, and further changes into the wurzite oxy-nitride at 850°C are studied through X-ray diffraction, ultraviolet-visible diffuse reflectance spectroscopy, neutron powder diffraction, X-ray absorption spectroscopy and other techniques. We believe that the protocol developed in this thesis opens an avenue for the synthesis of semiconductors having the spinel crystal structure and band gaps engineered to the visible region with potential applications for opto-electronic devices and photocatalytic processes. Though these spinel oxynitrides are interesting, they suffer from vacancies and low surface areas from the high temperature nitridation step. This could be overcome by synthesizing photocatalysts hydrothermally. We proceeded to explore the interactions of Sn2+ 5s orbitals with O 2p orbitals towards hybridizing the valence band. This led to the development of novel visible-light-active Sn2+ - TiO2 and SnOx -- ZnGa2O4 materials. The former catalysts are prepared from the reaction of titanium butoxide and several tin precursors at 80°C in aqueous solutions. Samples synthesized with SnCl2 have lower band gaps (red-shifted to the visible region) with respect to anatase TiO2. The catalysts are isostructural with anatase TiO2 even at the highest loadings of Sn2+. When the precursor is changed to SnCl4, rutile is the predominant phase obtained but no reduction in the band gap is observed. The experiments also indicate the presence of chlorine in the samples, also influencing the optical and catalytic properties as confirmed by comparison to materials prepared using bromide precursors. These catalysts are photocatalytically active for the degradation of organic molecules with rates higher than the standard (P25 TiO2) and also evidenced from the generation of hydroxyl radicals using visible light. This protocol could be extended to incorporate Sn2+ 5s orbitals into other oxide semiconductors to prepare photocatalysts with interesting electronic properties.

Hybrid sp2+sp3 carbon phases created from carbon nanotubes

NASA Astrophysics Data System (ADS)

Tingaev, M. I.; Belenkov, E. A.

2017-11-01

Using the density functional theory in the gradient approximation (DFT-GGA) methods was calculated the geometrically optimized structure and electronic properties for six new hybrid carbon phases. These hybrid phases consists of atoms in three - and four-coordinated (sp2+sp3-hybridized) states. The initial structure of the carbon phases was constructed by partial cross-linking of (8,0) carbon nanotube bundles. Sublimation energies calculated for hybrid phases above the sublimation energy of cubic diamond, however, fall into the range of values typical for carbon materials, which are stable under normal conditions. The density of electronic states at the Fermi energy for the two phases is non-zero and these phases should have metallic properties. The other hybrid phases should be semiconductors with a band gap from 0.5 to 1.1 eV.

Atomically thin two-dimensional organic-inorganic hybrid perovskites

NASA Astrophysics Data System (ADS)

Dou, Letian; Wong, Andrew B.; Yu, Yi; Lai, Minliang; Kornienko, Nikolay; Eaton, Samuel W.; Fu, Anthony; Bischak, Connor G.; Ma, Jie; Ding, Tina; Ginsberg, Naomi S.; Wang, Lin-Wang; Alivisatos, A. Paul; Yang, Peidong

2015-09-01

Organic-inorganic hybrid perovskites, which have proved to be promising semiconductor materials for photovoltaic applications, have been made into atomically thin two-dimensional (2D) sheets. We report the solution-phase growth of single- and few-unit-cell-thick single-crystalline 2D hybrid perovskites of (C4H9NH3)2PbBr4 with well-defined square shape and large size. In contrast to other 2D materials, the hybrid perovskite sheets exhibit an unusual structural relaxation, and this structural change leads to a band gap shift as compared to the bulk crystal. The high-quality 2D crystals exhibit efficient photoluminescence, and color tuning could be achieved by changing sheet thickness as well as composition via the synthesis of related materials.

Methodological comparison on hybrid nano organic solar cell fabrication

NASA Astrophysics Data System (ADS)

Vairavan, Rajendaran; Hambali, Nor Azura Malini Ahmad; Wahid, Mohamad Halim Abd; Retnasamy, Vithyacharan; Shahimin, Mukhzeer Mohamad

2018-02-01

The development of low cost solar cells has been the main focus in recent years. This has lead to the generation of photovoltaic cells based on hybrid of nanoparticle-organic polymer materials. This type of hybrid photovoltaic cells can overcome the problem of polymeric devices having low optical absorption and carrier mobilities. The hybrid cell has the potential of bridging the efficiency gap, which in present in organic and inorganic semiconductor materials. This project focuses on obtaining an hybrid active layer consisting of nanoparticles and organic polymer, to understand the parameter involved in obtaining this active layer and finally to investigate if the addition of nano particles in to the active layer could enhance the output of the hybrid solar cell. The hybrid active layer have will be deposited using the spin coating technique by using CdTe, CdS nano particles mixed with poly (2-methoxy,5-(2-ethyl-hexyloxy)-p-phenylvinylene)MEH-PPV.

Germanene on single-layer ZnSe substrate: novel electronic and optical properties.

PubMed

Ye, H Y; Hu, F F; Tang, H Y; Yang, L W; Chen, X P; Wang, L G; Zhang, G Q

2018-06-01

In this work, the structural, electronic and optical properties of germanene and ZnSe substrate nanocomposites have been investigated using first-principles calculations. We found that the large direct-gap ZnSe semiconductors and zero-gap germanene form a typical orbital hybridization heterostructure with a strong binding energy, which shows a moderate direct band gap of 0.503 eV in the most stable pattern. Furthermore, the heterostructure undergoes semiconductor-to-metal band gap transition when subjected to external out-of-plane electric field. We also found that applying external strain and compressing the interlayer distance are two simple ways of tuning the electronic structure. An unexpected indirect-direct band gap transition is also observed in the AAII pattern via adjusting the interlayer distance. Quite interestingly, the calculated results exhibit that the germanene/ZnSe heterobilayer structure has perfect optical absorption in the solar spectrum as well as the infrared and UV light zones, which is superior to that of the individual ZnSe substrate and germanene. The staggered interfacial gap and tunability of the energy band structure via interlayer distance and external electric field and strain thus make the germanene/ZnSe heterostructure a promising candidate for field effect transistors (FETs) and nanoelectronic applications.

Optical orientation in ferromagnet/semiconductor hybrids

NASA Astrophysics Data System (ADS)

Korenev, V. L.

2008-11-01

The physics of optical pumping of semiconductor electrons in ferromagnet/semiconductor hybrids is discussed. Optically oriented semiconductor electrons detect the magnetic state of a ferromagnetic film. In turn, the ferromagnetism of the hybrid can be controlled optically with the help of a semiconductor. Spin-spin interactions near the ferromagnet/semiconductor interface play a crucial role in the optical readout and the manipulation of ferromagnetism.

Electronic properties of B and Al doped graphane: A hybrid density functional study

NASA Astrophysics Data System (ADS)

Mapasha, R. E.; Igumbor, E.; Andriambelaza, N. F.; Chetty, N.

2018-04-01

Using a hybrid density functional theory approach parametrized by Heyd, Scuseria and Ernzerhof (HSE06 hybrid functional), we study the energetics, structural and electronic properties of a graphane monolayer substitutionally doped with the B (BCH) and Al (AlCH) atoms. The BCH defect can be integrated within a graphane monolayer at a relative low formation energy, without major structural distortions and symmetry breaking. The AlCH defect relaxes outward of the monolayer and breaks the symmetry. The density of states plots indicate that BCH doped graphane monolayer is a wide band gap semiconductor, whereas the AlCH defect introduces the spin dependent mid gap states at the vicinity of the Fermi level, revealing a metallic character with the pronounced magnetic features. We further examine the response of the Al dependent spin states on the multiple charge states doping. We find that the defect formation energy, structural and electronic properties can be altered via charge state modulation. The +1 charge doping opens an energy band gap of 1.75 eV. This value corresponds to the wavelength in the visible spectrum, suggesting an ideal material for solar cell absorbers. Our study fine tunes the graphane band gap through the foreign atom doping as well as via defect charge state modulation.

Selective CO2 conversion to formate in water using a CZTS photocathode modified with a ruthenium complex polymer.

PubMed

Arai, Takeo; Tajima, Shin; Sato, Shunsuke; Uemura, Keiko; Morikawa, Takeshi; Kajino, Tsutomu

2011-12-21

Highly selective photoelectrochemical CO(2) reduction (>80% selectivity) in water was successfully achieved by combining Cu(2)ZnSnS(4) (CZTS) with a metal-complex electrocatalyst. CZTS, a sulfide semiconductor that possesses a narrow band gap and consists of earth-abundant elements, is demonstrated to be a candidate photoabsorber for a CO(2) reduction hybrid photocatalyst.

Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic-Inorganic Halide Perovskites.

PubMed

Walsh, Aron

2015-03-19

The performance of solar cells based on hybrid halide perovskites has seen an unparalleled rate of progress, while our understanding of the underlying physical chemistry of these materials trails behind. Superficially, CH 3 NH 3 PbI 3 is similar to other thin-film photovoltaic materials: a semiconductor with an optical band gap in the optimal region of the electromagnetic spectrum. Microscopically, the material is more unconventional. Progress in our understanding of the local and long-range chemical bonding of hybrid perovskites is discussed here, drawing from a series of computational studies involving electronic structure, molecular dynamics, and Monte Carlo simulation techniques. The orientational freedom of the dipolar methylammonium ion gives rise to temperature-dependent dielectric screening and the possibility for the formation of polar (ferroelectric) domains. The ability to independently substitute on the A, B, and X lattice sites provides the means to tune the optoelectronic properties. Finally, ten critical challenges and opportunities for physical chemists are highlighted.

Principles of Chemical Bonding and Band Gap Engineering in Hybrid Organic–Inorganic Halide Perovskites

PubMed Central

2015-01-01

The performance of solar cells based on hybrid halide perovskites has seen an unparalleled rate of progress, while our understanding of the underlying physical chemistry of these materials trails behind. Superficially, CH3NH3PbI3 is similar to other thin-film photovoltaic materials: a semiconductor with an optical band gap in the optimal region of the electromagnetic spectrum. Microscopically, the material is more unconventional. Progress in our understanding of the local and long-range chemical bonding of hybrid perovskites is discussed here, drawing from a series of computational studies involving electronic structure, molecular dynamics, and Monte Carlo simulation techniques. The orientational freedom of the dipolar methylammonium ion gives rise to temperature-dependent dielectric screening and the possibility for the formation of polar (ferroelectric) domains. The ability to independently substitute on the A, B, and X lattice sites provides the means to tune the optoelectronic properties. Finally, ten critical challenges and opportunities for physical chemists are highlighted. PMID:25838846

Pure white-light emitting ultrasmall organic-inorganic hybrid perovskite nanoclusters.

PubMed

Teunis, Meghan B; Lawrence, Katie N; Dutta, Poulami; Siegel, Amanda P; Sardar, Rajesh

2016-10-14

Organic-inorganic hybrid perovskites, direct band-gap semiconductors, have shown tremendous promise for optoelectronic device fabrication. We report the first colloidal synthetic approach to prepare ultrasmall (∼1.5 nm diameter), white-light emitting, organic-inorganic hybrid perovskite nanoclusters. The nearly pure white-light emitting ultrasmall nanoclusters were obtained by selectively manipulating the surface chemistry (passivating ligands and surface trap-states) and controlled substitution of halide ions. The nanoclusters displayed a combination of band-edge and broadband photoluminescence properties, covering a major part of the visible region of the solar spectrum with unprecedentedly large quantum yields of ∼12% and photoluminescence lifetime of ∼20 ns. The intrinsic white-light emission of perovskite nanoclusters makes them ideal and low cost hybrid nanomaterials for solid-state lighting applications.

Atomically thin two-dimensional organic-inorganic hybrid perovskites.

PubMed

Dou, Letian; Wong, Andrew B; Yu, Yi; Lai, Minliang; Kornienko, Nikolay; Eaton, Samuel W; Fu, Anthony; Bischak, Connor G; Ma, Jie; Ding, Tina; Ginsberg, Naomi S; Wang, Lin-Wang; Alivisatos, A Paul; Yang, Peidong

2015-09-25

Organic-inorganic hybrid perovskites, which have proved to be promising semiconductor materials for photovoltaic applications, have been made into atomically thin two-dimensional (2D) sheets. We report the solution-phase growth of single- and few-unit-cell-thick single-crystalline 2D hybrid perovskites of (C4H9NH3)2PbBr4 with well-defined square shape and large size. In contrast to other 2D materials, the hybrid perovskite sheets exhibit an unusual structural relaxation, and this structural change leads to a band gap shift as compared to the bulk crystal. The high-quality 2D crystals exhibit efficient photoluminescence, and color tuning could be achieved by changing sheet thickness as well as composition via the synthesis of related materials. Copyright © 2015, American Association for the Advancement of Science.

Epitaxy of advanced nanowire quantum devices

NASA Astrophysics Data System (ADS)

Gazibegovic, Sasa; Car, Diana; Zhang, Hao; Balk, Stijn C.; Logan, John A.; de Moor, Michiel W. A.; Cassidy, Maja C.; Schmits, Rudi; Xu, Di; Wang, Guanzhong; Krogstrup, Peter; Op Het Veld, Roy L. M.; Zuo, Kun; Vos, Yoram; Shen, Jie; Bouman, Daniël; Shojaei, Borzoyeh; Pennachio, Daniel; Lee, Joon Sue; van Veldhoven, Petrus J.; Koelling, Sebastian; Verheijen, Marcel A.; Kouwenhoven, Leo P.; Palmstrøm, Chris J.; Bakkers, Erik P. A. M.

2017-08-01

Semiconductor nanowires are ideal for realizing various low-dimensional quantum devices. In particular, topological phases of matter hosting non-Abelian quasiparticles (such as anyons) can emerge when a semiconductor nanowire with strong spin-orbit coupling is brought into contact with a superconductor. To exploit the potential of non-Abelian anyons—which are key elements of topological quantum computing—fully, they need to be exchanged in a well-controlled braiding operation. Essential hardware for braiding is a network of crystalline nanowires coupled to superconducting islands. Here we demonstrate a technique for generic bottom-up synthesis of complex quantum devices with a special focus on nanowire networks with a predefined number of superconducting islands. Structural analysis confirms the high crystalline quality of the nanowire junctions, as well as an epitaxial superconductor-semiconductor interface. Quantum transport measurements of nanowire ‘hashtags’ reveal Aharonov-Bohm and weak-antilocalization effects, indicating a phase-coherent system with strong spin-orbit coupling. In addition, a proximity-induced hard superconducting gap (with vanishing sub-gap conductance) is demonstrated in these hybrid superconductor-semiconductor nanowires, highlighting the successful materials development necessary for a first braiding experiment. Our approach opens up new avenues for the realization of epitaxial three-dimensional quantum architectures which have the potential to become key components of various quantum devices.

Light-controlled plasmon switching using hybrid metal-semiconductor nanostructures.

PubMed

Paudel, Hari P; Leuenberger, Michael N

2012-06-13

We present a proof of concept for the dynamic control over the plasmon resonance frequencies in a hybrid metal-semiconductor nanoshell structure with Ag core and TiO(2) coating. Our method relies on the temporary change of the dielectric function ε of TiO(2) achieved through temporarily generated electron-hole pairs by means of a pump laser pulse. This change in ε leads to a blue shift of the Ag surface plasmon frequency. We choose TiO(2) as the environment of the Ag core because the band gap energy of TiO(2) is larger than the Ag surface plasmon energy of our nanoparticles, which allows the surface plasmon being excited without generating electron-hole pairs in the environment at the same time. We calculate the magnitude of the plasmon resonance shift as a function of electron-hole pair density and obtain shifts up to 126 nm at wavelengths around 460 nm. Using our results, we develop the model of a light-controlled surface plasmon polariton switch.

The structures and electronic properties of zigzag silicene nanoribbons with periodically embedded with four- and eight-membered rings

NASA Astrophysics Data System (ADS)

Tan, Guiping; Lu, Junzhe; Zhu, Hengjiang; Li, Fangfang; Ma, Miaomiao; Wang, Xiaoning

2018-07-01

Using density functional theory (DFT), we have studied the structure of a zigzag silicene nanoribbons (SiNRs) with periodically embedded with four- and eight-membered rings, and studied their electronic properties by calculating its band structures and density of states (DOS). The results showed that the zigzag SiNRs have a sp2 hybridization, in addition, the band gap gradually decreased with the increase of the width by layer, and gradually changed from semiconductor properties to metal properties. The existence of vacancy defects increased the band gap and energies, but their positions could not change the structure and the electronic properties.

Simulations of defect spin qubits in piezoelectric semiconductors

NASA Astrophysics Data System (ADS)

Seo, Hosung

In recent years, remarkable advances have been reported in the development of defect spin qubits in semiconductors for solid-state quantum information science and quantum metrology. Promising spin qubits include the nitrogen-vacancy center in diamond, dopants in silicon, and the silicon vacancy and divacancy spins in silicon carbide. In this talk, I will highlight some of our recent efforts devoted to defect spin qubits in piezoelectric wide-gap semiconductors for potential applications in mechanical hybrid quantum systems. In particular, I will describe our recent combined theoretical and experimental study on remarkably robust quantum coherence found in the divancancy qubits in silicon carbide. We used a quantum bath model combined with a cluster expansion method to identify the microscopic mechanisms behind the unusually long coherence times of the divacancy spins in SiC. Our study indicates that developing spin qubits in complex crystals with multiple types of atom is a promising route to realize strongly coherent hybrid quantum systems. I will also discuss progress and challenges in computational design of new spin defects for use as qubits in piezoelectric crystals such as AlN and SiC, including a new defect design concept using large metal ion - vacancy complexes. Our first principles calculations include DFT computations using recently developed self-consistent hybrid density functional theory and large-scale many-body GW theory. This work was supported by the National Science Foundation (NSF) through the University of Chicago MRSEC under Award Number DMR-1420709.

Narrow band gap amorphous silicon semiconductors

DOEpatents

Madan, A.; Mahan, A.H.

1985-01-10

Disclosed is a narrow band gap amorphous silicon semiconductor comprising an alloy of amorphous silicon and a band gap narrowing element selected from the group consisting of Sn, Ge, and Pb, with an electron donor dopant selected from the group consisting of P, As, Sb, Bi and N. The process for producing the narrow band gap amorphous silicon semiconductor comprises the steps of forming an alloy comprising amorphous silicon and at least one of the aforesaid band gap narrowing elements in amount sufficient to narrow the band gap of the silicon semiconductor alloy below that of amorphous silicon, and also utilizing sufficient amounts of the aforesaid electron donor dopant to maintain the amorphous silicon alloy as an n-type semiconductor.

Tuning near-gap electronic structure, interface charge transfer and visible light response of hybrid doped graphene and Ag3PO4 composite: Dopant effects

PubMed Central

He, Chao-Ni; Huang, Wei-Qing; Xu, Liang; Yang, Yin-Cai; Zhou, Bing-Xin; Huang, Gui-Fang; Peng, P.; Liu, Wu-Ming

2016-01-01

The enhanced photocatalytic performance of doped graphene (GR)/semiconductor nanocomposites have recently been widely observed, but an understanding of the underlying mechanisms behind it is still out of reach. As a model system to study the dopant effects, we investigate the electronic structures and optical properties of doped GR/Ag3PO4 nanocomposites using the first-principles calculations, demonstrating that the band gap, near-gap electronic structure and interface charge transfer of the doped GR/Ag3PO4(100) composite can be tuned by the dopants. Interestingly, the doping atom and C atoms bonded to dopant become active sites for photocatalysis because they are positively or negatively charged due to the charge redistribution caused by interaction. The dopants can enhance the visible light absorption and photoinduced electron transfer. We propose that the N atom may be one of the most appropriate dopants for the GR/Ag3PO4 photocatalyst. This work can rationalize the available experimental results about N-doped GR-semiconductor composites, and enriches our understanding on the dopant effects in the doped GR-based composites for developing high-performance photocatalysts. PMID:26923338

Surprising stability of neutral interstitial hydrogen in diamond and cubic BN

DOE PAGES

Lyons, J. L.; Van de Walle, C. G.

2016-01-21

We report that in virtually all semiconductors and insulators, hydrogen interstitials (H i) act as negative-U centers, implying that hydrogen is never stable in the neutral charge state. Using hybrid density functional calculations, we find a different behavior for H i in diamond and cubic BN. In diamond, H i is a very strong positive-U center, and the H 0 icharge state is stable over a Fermi-level range of more than 2 eV. In cubic BN, a III-V compound similar to diamond, we also find positive-U behavior, though over a much smaller Fermi-level range. Finally, these results highlight the uniquemore » behavior of Hi in these covalent wide-band-gap semiconductors.« less

Bands dispersion and charge transfer in β-BeH2

NASA Astrophysics Data System (ADS)

Trivedi, D. K.; Galav, K. L.; Joshi, K. B.

2018-04-01

Predictive capabilities of ab-initio method are utilised to explore bands dispersion and charge transfer in β-BeH2. Investigations are carried out using the linear combination of atomic orbitals method at the level of density functional theory. The crystal structure and related parameters are settled by coupling total energy calculations with the Murnaghan equation of state. Electronic bands dispersion from PBE-GGA is reported. The PBE-GGA, and PBE0 hybrid functional, show that β-BeH2 is a direct gap semiconductor with 1.18 and 2.40 eV band gap. The band gap slowly decreases with pressure and beyond l00 GPa overlap of conduction and valence bands at the r point is observed. Charge transfer is studied by means of Mullikan population analysis.

An Exceptionally Narrow Band-Gap (∼4 eV) Silicate Predicted in the Cubic Perovskite Structure: BaSiO3.

PubMed

Hiramatsu, Hidenori; Yusa, Hitoshi; Igarashi, Ryo; Ohishi, Yasuo; Kamiya, Toshio; Hosono, Hideo

2017-09-05

The electronic structures of 35 A 2+ B 4+ O 3 ternary cubic perovskite oxides, including their hypothetical chemical compositions, were calculated by a hybrid functional method with the expectation that peculiar electronic structures and unique carrier transport properties suitable for semiconductor applications would be hidden in high-symmetry cubic perovskite oxides. We found unique electronic structures of Si-based oxides (A = Mg, Ca, Sr, and Ba, and B = Si). In particular, the unreported cubic BaSiO 3 has a very narrow band gap (4.1 eV) compared with conventional nontransition-metal silicates (e.g., ∼9 eV for SiO 2 and the calculated value of 7.3 eV for orthorhombic BaSiO 3 ) and a small electron effective mass (0.3m 0 , where m 0 is the free electron rest mass). The narrow band gap is ascribed to the nonbonding state of Si 3s and the weakened Madelung potential. The existence of the predicted cubic perovskite structure of BaSiO 3 was experimentally verified by applying a high pressure of 141 GPa. The present finding indicates that it could be possible to develop a new transparent oxide semiconductor of earth abundant silicates if the symmetry of its crystal structure is appropriately chosen. Cubic BaSiO 3 is a candidate for high-performance oxide semiconductors if this phase can be stabilized at room temperature and ambient pressure.

Microwave-assisted synthesis of C-doped TiO2 and ZnO hybrid nanostructured materials as quantum-dots sensitized solar cells

NASA Astrophysics Data System (ADS)

Rangel-Mendez, Jose R.; Matos, Juan; Cházaro-Ruiz, Luis F.; González-Castillo, Ana C.; Barrios-Yáñez, Guillermo

2018-03-01

The microwave-assisted solvothermal synthesis of C-doped TiO2 and ZnO hybrid materials was performed. Saccharose, titanium isopropoxide and zinc acetate were used as organic and inorganic sources for the synthesis. The influence of temperature and reaction time on the textural and optoelectronic properties of the hybrid materials was verified. Carbon quantum-dots of TiO2 and ZnO nanostructured spheres were obtained in a second pot by controlled calcination steps of the precursor hybrid materials. A carefully characterization by adsorption-desorption N2 isotherms, XRD, XPS, SEM, UV-vis/DR and electro- and photo-electrochemistry properties of the carbon quantum-dots TiO2 and ZnO spheres was performed. The photoelectrochemical activity of TiO2-C and ZnO-C films proved to be dependent on the conditions of synthesis. It was found a red-shift in the energy band gap of the semiconductors with values of 3.02 eV and 3.13 eV for the TiO2-C and ZnO-C, respectively, clearly lower than those on bare semiconductors, which is associated with the C-doping effect. From the photo-electrochemistry characterization of C-doped TiO2 and ZnO films can be concluded that the present materials have potential applications as photoelectrodes for quantum-dots sensitized solar cells.

Combined hybrid functional and DFT+U calculations for metal chalcogenides

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

Aras, Mehmet; Kılıç, Çetin, E-mail: cetin-kilic@gyte.edu.tr

2014-07-28

In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter U as in the LDA+U method or mixed with a fraction of exactly computed (Fock) exchange energy yielding a hybrid functional. Although some inaccuracies of the semilocal density approximations are thus fixed to a certain extent, the improvements are not sufficient to make the predictions agree with the experimental data. Here, we put forward the perspective that the hybrid functional scheme and the LDA+U method should be treated as complementary, and propose to combine the range-separated Heyd-Scuseria-Ernzerhof (HSE)more » hybrid functional with the Hubbard U. We thus present a variety of HSE+U calculations for a set of II-VI semiconductors, consisting of zinc and cadmium monochalcogenides, along with comparison to the experimental data. Our findings imply that an optimal value U{sup *} of the Hubbard parameter could be determined, which ensures that the HSE+U{sup *} calculation reproduces the experimental band gap. It is shown that an improved description not only of the electronic structure but also of the crystal structure and energetics is obtained by adding the U{sup *} term to the HSE functional, proving the utility of HSE+U{sup *} approach in modeling semiconductors with localized electronic states.« less

Tunable electronic properties of silicene/GaP heterobilayer: Effects of electric field or biaxial tensile strain

NASA Astrophysics Data System (ADS)

Zhang, Peng; Yang, Xibin; Wu, Wei; Tian, Lifen; Cui, Heping; Zheng, Kai; Jiang, Junke; Chen, Xianping; Ye, Huaiyu

2018-05-01

We systematically investigate the electronic properties the two-dimensional (2D) silicene/GaP heterobilayer by using density functional theory calculations. We find the silicene and GaP monolayer are bounded to each other via orbital hybridization, and the charge redistribution occurring at the silicene/GaP interface leads to the opening of a direct energy band gap of about 0.997 eV in silicene. Importantly, by applying external electric field, the band structure of silicene/GaP heterostructure can be effectively modulated, and a semiconductor-metal transition even emerges. These intriguing properties make the silicene/GaP heterobilayer a promising 2D material for future electronics and strain sensors.

Efficient light emission from inorganic and organic semiconductor hybrid structures by energy-level tuning

PubMed Central

Schlesinger, R.; Bianchi, F.; Blumstengel, S.; Christodoulou, C.; Ovsyannikov, R.; Kobin, B.; Moudgil, K.; Barlow, S.; Hecht, S.; Marder, S.R.; Henneberger, F.; Koch, N.

2015-01-01

The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach. PMID:25872919

Efficient light emission from inorganic and organic semiconductor hybrid structures by energy-level tuning.

PubMed

Schlesinger, R; Bianchi, F; Blumstengel, S; Christodoulou, C; Ovsyannikov, R; Kobin, B; Moudgil, K; Barlow, S; Hecht, S; Marder, S R; Henneberger, F; Koch, N

2015-04-15

The fundamental limits of inorganic semiconductors for light emitting applications, such as holographic displays, biomedical imaging and ultrafast data processing and communication, might be overcome by hybridization with their organic counterparts, which feature enhanced frequency response and colour range. Innovative hybrid inorganic/organic structures exploit efficient electrical injection and high excitation density of inorganic semiconductors and subsequent energy transfer to the organic semiconductor, provided that the radiative emission yield is high. An inherent obstacle to that end is the unfavourable energy level offset at hybrid inorganic/organic structures, which rather facilitates charge transfer that quenches light emission. Here, we introduce a technologically relevant method to optimize the hybrid structure's energy levels, here comprising ZnO and a tailored ladder-type oligophenylene. The ZnO work function is substantially lowered with an organometallic donor monolayer, aligning the frontier levels of the inorganic and organic semiconductors. This increases the hybrid structure's radiative emission yield sevenfold, validating the relevance of our approach.

Preparation and characterization of a poly (1, 4-phenylenevinylene) derivative-based hybrid thin film nanocomposites with enhanced performance

NASA Astrophysics Data System (ADS)

Belhaj, Marwa; Jemmeli, Dhouha; Dridi, Cherif; Ben Salem, Balkiss; Jaballah, Najmeddine; Majdoub, Mustapha; Yatskiv, Roman; Grym, Jan

2018-05-01

In this study, a poly (1, 4-phenylenevinylene) derivative (PPV-C6) was synthesized via Gilch polycondensation, and its electrochemical and optical characteristics were determined by cyclic voltammetry analysis, ultraviolet-visible, and photoluminescence spectroscopy. The polymer exhibited semiconductor behavior with an optical band gap of about 2.02 eV. Thin-film hybrid nanocomposites were prepared based on PPV-C6 with a large range of concentrations of sol-gel synthesized surfactant-free ZnO nanoparticles (n-ZnO). We investigated the photophysical properties of nanocomposites with different weight ratios of n-ZnO. The optical absorption spectra of PPV-C6: n-ZnO nanocomposites exhibited moderate variation in terms of the optical band gap energy with respect to the pristine polymer. Photoluminescence spectra indicated that the optimum n-ZnO concentration was about 50 wt% to achieve photoluminescence quenching, which corresponded to the most homogeneous surface and efficient charge transfer due to optimal exciton dissociation. We established good correlations between the investigated properties.

Robustness of Topological Superconductivity in Solid State Hybrid Structures

NASA Astrophysics Data System (ADS)

Sitthison, Piyapong

The non-Abelian statistics of Majorana fermions (MFs) makes them an ideal platform for implementing topological quantum computation. In addition to the fascinating fundamental physics underlying the emergence of MFs, this potential for applications makes the study of these quasiparticles an extremely popular subject in condensed matter physics. The commonly called `Majorana fermions' are zero-energy bound states that emerge near boundaries and defects in topological superconducting phases, which can be engineered, for example, by proximity coupling strong spin-orbit coupling semiconductor nanowires and ordinary s-wave superconductors. The stability of these bound states is determined by the stability of the underlying topological superconducting phase. Hence, understanding their stability (which is critical for quantum computation), involves studying the robustness of the engineered topological superconductors. This work addresses this important problem in the context of two types of hybrid structures that have been proposed for realizing topological superconductivity: topological insulator - superconductor (TI-SC) and semiconductor - superconductor (SM-SC) nanostructures. In both structures, electrostatic effects due to applied external potentials and interface-induced potentials are significant. This work focuses on developing a theoretical framework for understanding these effects, to facilitate the optimization of the nanostructures studied in the laboratory. The approach presented in this thesis is based on describing the low-energy physics of the hybrid structure using effective tight-binding models that explicitly incorporate the proximity effects emerging at interfaces. Generically, as a result of the proximity coupling to the superconductor, an induced gap emerges in the semiconductor (topological insulator) sub-system. The strength of the proximity-induced gap is determined by the transparency of the interface and by the amplitude of the low- energy SM (TI) states at the interface. In turn, this amplitude is strongly impacted by electrostatic effects. In addition, these effects control the value of the chemical potential in the nanowire (nanoribbon), as well as the strength of the Rashba-type spin-orbit coupling - two key parameters that determine the stability of the topological superconducting phase. To account for these critical effects, a numerically efficient Poisson-Schrodinger scheme is developed.

Continuously controlled optical band gap in oxide semiconductor thin films

DOE PAGES

Herklotz, Andreas; Rus, Stefania Florina; Ward, Thomas Zac

2016-02-02

The optical band gap of the prototypical semiconducting oxide SnO 2 is shown to be continuously controlled through single axis lattice expansion of nanometric films induced by low-energy helium implantation. While traditional epitaxy-induced strain results in Poisson driven multidirectional lattice changes shown to only allow discrete increases in bandgap, we find that a downward shift in the band gap can be linearly dictated as a function of out-of-plane lattice expansion. Our experimental observations closely match density functional theory that demonstrates that uniaxial strain provides a fundamentally different effect on the band structure than traditional epitaxy-induced multiaxes strain effects. In conclusion,more » charge density calculations further support these findings and provide evidence that uniaxial strain can be used to drive orbital hybridization inaccessible with traditional strain engineering techniques.« less

Near-band-edge optical responses of solution-processed organic-inorganic hybrid perovskite CH3NH3PbI3 on mesoporous TiO2 electrodes

NASA Astrophysics Data System (ADS)

Yamada, Yasuhiro; Nakamura, Toru; Endo, Masaru; Wakamiya, Atsushi; Kanemitsu, Yoshihiko

2014-03-01

We studied the near-band-edge optical responses of solution-processed CH3NH3PbI3 on mesoporous TiO2 electrodes, which is utilized in mesoscopic heterojunction solar cells. Photoluminescence (PL) and PL excitation spectra peaks appear at 1.60 and 1.64 eV, respectively. The transient absorption spectrum shows a negative peak at 1.61 eV owing to photobleaching at the band-gap energy, indicating a direct band-gap semiconductor. On the basis of the temperature-dependent PL and diffuse reflectance spectra, we clarified that the absorption tail at room temperature is explained in terms of an Urbach tail and consistently determined the band-gap energy to be ˜1.61 eV at room temperature.

AuNPs Hybrid Black ZnO Nanorods Made by a Sol-Gel Method for Highly Sensitive Humidity Sensing

PubMed Central

Zhang, Min; Lin, Cunchong; Zhang, Jun

2018-01-01

A highly sensitive self-powered humidity sensor has been realized from AuNPs hybrid black zinc oxide (ZnO) nanorods prepared through a sol-gel method. XRD pattern reveals that both ZnO and ZnO/AuNPs exhibit a wurtzite structure. ZnO/AuNPs nanorods grow in a vertical alignment, which possesses high uniformity and forms dense arrays with a smaller diameter than that of ZnO nanoparticles. All ZnO/AuNPs and pure black ZnO show lower band gap energy than the typically reported 3.34 eV of pure ZnO. Furthermore, the band gap of ZnO/AuNPs nanocomposites is effectively influenced by the amount of AuNPs. The humidity sensing tests clearly prove that all the ZnO/AuNPs humidity sensors exhibit much higher response than that of ZnO sensors, and the sensitivity of such ZnO/AuNPs nanorods (6 mL AuNPs) display a change three orders higher than that of pure ZnO with relative humidity (RH) ranging from 11% to 95% at room temperature. The response and recovery time of the ZnO/AuNPs are 5.6 s and 32.4 s, respectively. This study of the construction of semiconductor/noble metal sensors provides a rational way to control the morphology of semiconductor nanomaterials and to design a humidity sensor with high performance. PMID:29342860

AuNPs Hybrid Black ZnO Nanorods Made by a Sol-Gel Method for Highly Sensitive Humidity Sensing.

PubMed

Zhang, Hongyan; Zhang, Min; Lin, Cunchong; Zhang, Jun

2018-01-13

A highly sensitive self-powered humidity sensor has been realized from AuNPs hybrid black zinc oxide (ZnO) nanorods prepared through a sol-gel method. XRD pattern reveals that both ZnO and ZnO/AuNPs exhibit a wurtzite structure. ZnO/AuNPs nanorods grow in a vertical alignment, which possesses high uniformity and forms dense arrays with a smaller diameter than that of ZnO nanoparticles. All ZnO/AuNPs and pure black ZnO show lower band gap energy than the typically reported 3.34 eV of pure ZnO. Furthermore, the band gap of ZnO/AuNPs nanocomposites is effectively influenced by the amount of AuNPs. The humidity sensing tests clearly prove that all the ZnO/AuNPs humidity sensors exhibit much higher response than that of ZnO sensors, and the sensitivity of such ZnO/AuNPs nanorods (6 mL AuNPs) display a change three orders higher than that of pure ZnO with relative humidity (RH) ranging from 11% to 95% at room temperature. The response and recovery time of the ZnO/AuNPs are 5.6 s and 32.4 s, respectively. This study of the construction of semiconductor/noble metal sensors provides a rational way to control the morphology of semiconductor nanomaterials and to design a humidity sensor with high performance.

P and n-type microcrystalline semiconductor alloy material including band gap widening elements, devices utilizing same

DOEpatents

Guha, Subhendu; Ovshinsky, Stanford R.

1988-10-04

An n-type microcrystalline semiconductor alloy material including a band gap widening element; a method of fabricating p-type microcrystalline semiconductor alloy material including a band gap widening element; and electronic and photovoltaic devices incorporating said n-type and p-type materials.

Graphene-diamond interface: Gap opening and electronic spin injection

NASA Astrophysics Data System (ADS)

Ma, Yandong; Dai, Ying; Guo, Meng; Huang, Baibiao

2012-06-01

Creating a finite band gap, injecting electronic spin, and finding a suitable substrate are the three important challenges for building graphene-based devices. Here, first-principles calculations are performed to investigate the electronic and magnetic properties of graphene adsorbed on the (111) surface of diamond, which is synthesized experimentally [Nature10.1038/nature09979 472, 74 (2011); J. Appl. Phys.10.1063/1.3627370 110, 044324 (2011); Nano Lett.10.1021/nl204545q 12, 1603 (2012); ACS Nano10.1021/nn204362p 6, 1018 (2012)]. Our results reveal that the graphene adsorbed on the diamond surface is a semiconductor with a finite gap depending on the adsorption arrangements due to the variation of on-site energy induced by the diamond surface, with the extra advantage of maintaining main characters of the linear band dispersion of graphene. More interestingly, different from typical graphene/semiconductor hybrid systems, we find that electronic spin can arise ``intrinsically'' in graphene owing to the exchange proximity interaction between electrons in graphene and localized electrons in the diamond surface rather than the characteristic graphene states. These predications strongly revive this new synthesized system as a viable candidate to overcome all the aforementioned challenges, providing an ideal platform for future graphene-based electronics.

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

Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.

PubMed

Brandenburg, Jan Gerit; Caldeweyher, Eike; Grimme, Stefan

2016-06-21

We extend the recently introduced PBEh-3c global hybrid density functional [S. Grimme et al., J. Chem. Phys., 2015, 143, 054107] by a screened Fock exchange variant based on the Henderson-Janesko-Scuseria exchange hole model. While the excellent performance of the global hybrid is maintained for small covalently bound molecules, its performance for computed condensed phase mass densities is further improved. Most importantly, a speed up of 30 to 50% can be achieved and especially for small orbital energy gap cases, the method is numerically much more robust. The latter point is important for many applications, e.g., for metal-organic frameworks, organic semiconductors, or protein structures. This enables an accurate density functional based electronic structure calculation of a full DNA helix structure on a single core desktop computer which is presented as an example in addition to comprehensive benchmark results.

Absorption properties of metal-semiconductor hybrid nanoparticles.

PubMed

Shaviv, Ehud; Schubert, Olaf; Alves-Santos, Marcelo; Goldoni, Guido; Di Felice, Rosa; Vallée, Fabrice; Del Fatti, Natalia; Banin, Uri; Sönnichsen, Carsten

2011-06-28

The optical response of hybrid metal-semiconductor nanoparticles exhibits different behaviors due to the proximity between the disparate materials. For some hybrid systems, such as CdS-Au matchstick-shaped hybrids, the particles essentially retain the optical properties of their original components, with minor changes. Other systems, such as CdSe-Au dumbbell-shaped nanoparticles, exhibit significant change in the optical properties due to strong coupling between the two materials. Here, we study the absorption of these hybrids by comparing experimental results with simulations using the discrete dipole approximation method (DDA) employing dielectric functions of the bare components as inputs. For CdS-Au nanoparticles, the DDA simulation provides insights on the gold tip shape and its interface with the semiconductor, information that is difficult to acquire by experimental means alone. Furthermore, the qualitative agreement between DDA simulations and experimental data for CdS-Au implies that most effects influencing the absorption of this hybrid system are well described by local dielectric functions obtained separately for bare gold and CdS nanoparticles. For dumbbell shaped CdSe-Au, we find a shortcoming of the electrodynamic model, as it does not predict the "washing out" of the optical features of the semiconductor and the metal observed experimentally. The difference between experiment and theory is ascribed to strong interaction of the metal and semiconductor excitations, which spectrally overlap in the CdSe case. The present study exemplifies the employment of theoretical approaches used to describe the optical properties of semiconductors and metal nanoparticles, to achieve better understanding of the behavior of metal-semiconductor hybrid nanoparticles.

Semiconductor/High-Tc-Superconductor Hybrid ICs

NASA Technical Reports Server (NTRS)

Burns, Michael J.

1995-01-01

Hybrid integrated circuits (ICs) containing both Si-based semiconducting and YBa(2)Cu(3)O(7-x) superconducting circuit elements on sapphire substrates developed. Help to prevent diffusion of Cu from superconductors into semiconductors. These hybrid ICs combine superconducting and semiconducting features unavailable in superconducting or semiconducting circuitry alone. For example, complementary metal oxide/semiconductor (CMOS) readout and memory devices integrated with fast-switching Josephson-junction super-conducting logic devices and zero-resistance interconnections.

High thermoelectric performances of monolayer SnSe allotropes.

PubMed

Hu, Zi-Yu; Li, Kai-Yue; Lu, Yong; Huang, Yan; Shao, Xiao-Hong

2017-10-26

α-SnSe is one of the most promising thermoelectric materials with low thermal conductivity and a high power factor. Since the thermoelectric properties of a material have a strong dependence on its crystal structure, we study the energetic and thermoelectric properties of four new monolayer phases of SnSe (β, γ, δ and ε) together with α-SnSe using the ab initio density functional theory method. The calculated electronic structures show that all five phases are semiconductors with different band gaps. The α, β, γ, and δ phases have an indirect band gap with the hybridization of sp 2 orbitals, whereas the ε phase has a direct band with the hybridization of sp 3 orbitals. The thermoelectric transport properties and coefficients are obtained from the electronic structure using semi-classical Boltzmann theory, and the results indicate that the four new phases of SnSe (β, γ, δ and ε) all have better thermoelectric properties compared with the reported α phase. The predicted ZT value for the β-SnSe phase is 2.06 at 300 K, suggesting that it has great potential for novel thermoelectric applications.

Hybrid anode for semiconductor radiation detectors

DOEpatents

Yang, Ge; Bolotnikov, Aleksey E; Camarda, Guiseppe; Cui, Yonggang; Hossain, Anwar; Kim, Ki Hyun; James, Ralph B

2013-11-19

The present invention relates to a novel hybrid anode configuration for a radiation detector that effectively reduces the edge effect of surface defects on the internal electric field in compound semiconductor detectors by focusing the internal electric field of the detector and redirecting drifting carriers away from the side surfaces of the semiconductor toward the collection electrode(s).

Electronic and structural properties of M3(HITP)2 (M = Ni, Cu and Co) metal-organic frameworks

NASA Astrophysics Data System (ADS)

Silveira, Orlando; Chacham, Helio; Alexandre, Simone

Theoretical and experimental works have demonstrated that electrical and structural properties of metal-organic frameworks (MOF) can be significantly changed by the identity of the metal center, leading to a potential strategy for tuning the selectivity of the material toward different types of technological applications. In this work, we use first principle calculations to investigate the electronic properties of 2D MOF M3(HITP)2 (M is Ni, Cu and Co and HITP = 2,3,6,7,10,11 - hexaiminotriphenylene). Our results show that for M=Ni and Co, the structures are perfect planar and there is a full charge delocalization in the 2D plane of stacking due to the predominance of π - π bonding. The band structure for M = Ni shows that this material is a semiconductor with an indirect band gap of 132 meV, whilst for M = Co the band structure shows that this material is a ferromagnetic semiconductor with a direct band gap of 386 meV for spin down and a indirect band gap of 246 meV for spin up. For M=Cu, the material is a metal and adopts a distorted structure due to a different hybridization of the metal atom in comparison with its counterparts. We also propose a tight binding model that can represent the electronic structure near the Fermi level of this family of MOF.

Universal features underlying the magnetism in diluted magnetic semiconductors

NASA Astrophysics Data System (ADS)

Andriotis, Antonis N.; Menon, Madhu

2018-04-01

Investigation of a diverse variety of wide band gap semiconductors and metal oxides that exhibit magnetism on substitutional doping has revealed the existence of universal features that relate the magnetic moment of the dopant to a number of physical properties inherent to the dopants and the hosts. The investigated materials consist of ZnO, GaN, GaP, TiO2, SnO2, Sn3N4, MoS2, ZnS and CdS doped with 3d-transition metal atoms. The primary physical properties contributing to magnetism include the orbital hybridization and charge distribution, the d-band filling, d-band center, crystal field splitting, electron pairing energy and electronegativity. These features specify the strength of the spin-polarization induced by the dopants on their first nearest neighboring anions which in turn specify the long range magnetic coupling among the dopants through successively induced spin polarizations (SSP) on neighboring dopants. The proposed local SSP process for the establishment of the magnetic coupling among the TM-dopants appears as a competitor to other classical processes (superexchange, double exchange, etc). Furthermore, these properties can be used as a set of descriptors suitable for developing statistical predictive theories for a much larger class of magnetic materials.

Conjugated polymers/semiconductor nanocrystals hybrid materials--preparation, electrical transport properties and applications.

PubMed

Reiss, Peter; Couderc, Elsa; De Girolamo, Julia; Pron, Adam

2011-02-01

This critical review discusses specific preparation and characterization methods applied to hybrid materials consisting of π-conjugated polymers (or oligomers) and semiconductor nanocrystals. These materials are of great importance in the quickly growing field of hybrid organic/inorganic electronics since they can serve as active components of photovoltaic cells, light emitting diodes, photodetectors and other devices. The electronic energy levels of the organic and inorganic components of the hybrid can be tuned individually and thin hybrid films can be processed using low cost solution based techniques. However, the interface between the hybrid components and the morphology of the hybrid directly influences the generation, separation and transport of charge carriers and those parameters are not easy to control. Therefore a large variety of different approaches for assembling the building blocks--conjugated polymers and semiconductor nanocrystals--has been developed. They range from their simple blending through various grafting procedures to methods exploiting specific non-covalent interactions between both components, induced by their tailor-made functionalization. In the first part of this review, we discuss the preparation of the building blocks (nanocrystals and polymers) and the strategies for their assembly into hybrid materials' thin films. In the second part, we focus on the charge carriers' generation and their transport within the hybrids. Finally, we summarize the performances of solar cells using conjugated polymer/semiconductor nanocrystals hybrids and give perspectives for future developments.

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

Seña, N.; Dussan, A.; Mesa, F.

We have carried out first-principles spin polarized calculations to obtain comprehensive information regarding the structural, magnetic, and electronic properties of the Mn-doped GaSb compound with dopant concentrations: x = 0.062, 0.083, 0.125, 0.25, and 0.50. The plane-wave pseudopotential method was used in order to calculate total energies and electronic structures. It was found that the Mn{sub Ga} substitution is the most stable configuration with a formation energy of ∼1.60 eV/Mn-atom. The calculated density of states shows that the half-metallic ferromagnetism is energetically stable for all dopant concentrations with a total magnetization of about 4.0 μ{sub B}/Mn-atom. The results indicate that the magnetic ground statemore » originates from the strong hybridization between Mn-d and Sb-p states, which agree with previous studies on Mn-doped wide gap semiconductors. This study gives new clues to the fabrication of diluted magnetic semiconductors.« less

Multinary I-III-VI2 and I2-II-IV-VI4 Semiconductor Nanostructures for Photocatalytic Applications.

PubMed

Regulacio, Michelle D; Han, Ming-Yong

2016-03-15

Semiconductor nanostructures that can effectively serve as light-responsive photocatalysts have been of considerable interest over the past decade. This is because their use in light-induced photocatalysis can potentially address some of the most serious environmental and energy-related concerns facing the world today. One important application is photocatalytic hydrogen production from water under solar radiation. It is regarded as a clean and sustainable approach to hydrogen fuel generation because it makes use of renewable resources (i.e., sunlight and water), does not involve fossil fuel consumption, and does not result in environmental pollution or greenhouse gas emission. Another notable application is the photocatalytic degradation of nonbiodegradable dyes, which offers an effective way of ridding industrial wastewater of toxic organic pollutants prior to its release into the environment. Metal oxide semiconductors (e.g., TiO2) are the most widely studied class of semiconductor photocatalysts. Their nanostructured forms have been reported to efficiently generate hydrogen from water and effectively degrade organic dyes under ultraviolet-light irradiation. However, the wide band gap characteristic of most metal oxides precludes absorption of light in the visible region, which makes up a considerable portion of the solar radiation spectrum. Meanwhile, nanostructures of cadmium chalcogenide semiconductors (e.g., CdS), with their relatively narrow band gap that can be easily adjusted through size control and alloying, have displayed immense potential as visible-light-responsive photocatalysts, but the intrinsic toxicity of cadmium poses potential risks to human health and the environment. In developing new nanostructured semiconductors for light-driven photocatalysis, it is important to choose a semiconducting material that has a high absorption coefficient over a wide spectral range and is safe for use in real-world settings. Among the most promising candidates are the multinary chalcogenide semiconductors (MCSs), which include the ternary I-III-VI2 semiconductors (e.g., AgGaS2, CuInS2, and CuInSe2) and the quaternary I2-II-IV-VI4 semiconductors (e.g., Cu2ZnGeS4, Cu2ZnSnS4, and Ag2ZnSnS4). These inorganic compounds consist of environmentally benign elemental components, exhibit excellent light-harvesting properties, and possess band gap energies that are well-suited for solar photon absorption. Moreover, the band structures of these materials can be conveniently modified through alloying to boost their ability to harvest visible photons. In this Account, we provide a summary of recent research on the use of ternary I-III-VI2 and quaternary I2-II-IV-VI4 semiconductor nanostructures for light-induced photocatalytic applications, with focus on hydrogen production and organic dye degradation. We include a review of the solution-based methods that have been employed to prepare multinary chalcogenide semiconductor nanostructures of varying compositions, sizes, shapes, and crystal structures, which are factors that are known to have significant influence on the photocatalytic activity of semiconductor photocatalysts. The enhancement of photocatalytic performance through creation of hybrid nanoscale architectures is also presented. Lastly, views on the current challenges and future directions are discussed in the concluding section.

Controlled fabrication of semiconductor-metal hybrid nano-heterostructures via site-selective metal photodeposition

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

Vela Becerra, Javier; Ruberu, T. Purnima A.

A method of synthesizing colloidal semiconductor-metal hybrid heterostructures is disclosed. The method includes dissolving semiconductor nanorods in a solvent to form a nanorod solution, and adding a precursor solution to the nanorod solution. The precursor solution contains a metal. The method further includes illuminating the combined precursor and nanorod solutions with light of a specific wavelength. The illumination causes the deposition of the metal in the precursor solution onto the surface of the semiconductor nanorods.

Surface passivation for tight-binding calculations of covalent solids.

PubMed

Bernstein, N

2007-07-04

Simulation of a cluster representing a finite portion of a larger covalently bonded system requires the passivation of the cluster surface. We compute the effects of an explicit hybrid orbital passivation (EHOP) on the atomic structure in a model bulk, three-dimensional, narrow gap semiconductor, which is very different from the wide gap, quasi-one-dimensional organic molecules where most passivation schemes have been studied in detail. The EHOP approach is directly applicable to minimal atomic orbital basis methods such as tight-binding. Each broken bond is passivated by a hybrid created from an explicitly expressed linear combination of basis orbitals, chosen to represent the contribution of the missing neighbour, e.g. a sp(3) hybrid for a single bond. The method is tested by computing the forces on atoms near a point defect as a function of cluster geometry. We show that, compared to alternatives such as pseudo-hydrogen passivation, the force on an atom converges to the correct bulk limit more quickly as a function of cluster radius, and that the force is more stable with respect to perturbations in the position of the cluster centre. The EHOP method also obviates the need for parameterizing the interactions between the system atoms and the passivating atoms. The method is useful for cluster calculations of non-periodic defects in large systems and for hybrid schemes that simulate large systems by treating finite regions with a quantum-mechanical model, coupled to an interatomic potential description of the rest of the system.

Surface passivation for tight-binding calculations of covalent solids

NASA Astrophysics Data System (ADS)

Bernstein, N.

2007-07-01

Simulation of a cluster representing a finite portion of a larger covalently bonded system requires the passivation of the cluster surface. We compute the effects of an explicit hybrid orbital passivation (EHOP) on the atomic structure in a model bulk, three-dimensional, narrow gap semiconductor, which is very different from the wide gap, quasi-one-dimensional organic molecules where most passivation schemes have been studied in detail. The EHOP approach is directly applicable to minimal atomic orbital basis methods such as tight-binding. Each broken bond is passivated by a hybrid created from an explicitly expressed linear combination of basis orbitals, chosen to represent the contribution of the missing neighbour, e.g. a sp3 hybrid for a single bond. The method is tested by computing the forces on atoms near a point defect as a function of cluster geometry. We show that, compared to alternatives such as pseudo-hydrogen passivation, the force on an atom converges to the correct bulk limit more quickly as a function of cluster radius, and that the force is more stable with respect to perturbations in the position of the cluster centre. The EHOP method also obviates the need for parameterizing the interactions between the system atoms and the passivating atoms. The method is useful for cluster calculations of non-periodic defects in large systems and for hybrid schemes that simulate large systems by treating finite regions with a quantum-mechanical model, coupled to an interatomic potential description of the rest of the system.

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.

Heterojunctions of silver-iron oxide on graphene for laser-coupled oxygen reduction reactions.

PubMed

Chen, Wei-Quan; Chung, Min-Chuan; Valinton, Joey Andrew A; Penaloza, David P; Chuang, Shiow-Huey; Chen, Chun-Hu

2018-05-30

We report a two-step hybridization of N-doped graphene and Ag-decorated Fe2O3 hematite to realize a balanced oxygen adsorption/desorption equilibrium and a laser-coupled ORR (LORR). The stable plateau currents with n values of 3.9 in a wide potential range (0.2-0.7 V) and 7.5% peroxide inhibition of the LORR are found to be directly associated with the Ag/Fe2O3 heterojunction, where interactions of semiconductor band gap excitation and plasmonic resonance-induced hot electrons are proposed to occur.

A low-threshold nanolaser based on hybrid plasmonic waveguides at the deep subwavelength scale

NASA Astrophysics Data System (ADS)

Li, Zhi-Quan; Piao, Rui-Qi; Zhao, Jing-Jing; Meng, Xiao-Yun; Tong, Kai

2015-07-01

A novel nanolaser structure based on a hybrid plasmonic waveguide is proposed and investigated. The coupling between the metal nanowire and the high-index semiconductor nanowire with optical gain leads to a strong field enhancement in the air gap region and low propagation loss, which enables the realization of lasing at the deep subwavelength scale. By optimizing the geometric parameters of the structure, a minimal lasing threshold is achieved while maintaining the capacity of ultra-deep subwavelength mode confinement. Compared with the previous coupled nanowire pair based hybrid plasmonic structure, a lower threshold can be obtained with the same geometric parameters. The proposed nanolaser can be integrated into a miniature chip as a nanoscale light source and has the potential to be widely used in optical communication and optical sensing technology. Project supported by the National Natural Science Foundation of China (Grant No. 61172044) and the Natural Science Foundation of Hebei Province, China (Grant No. F2014501150).

Visible light photoreduction of CO.sub.2 using heterostructured catalysts

DOEpatents

Matranga, Christopher; Thompson, Robert L; Wang, Congjun

2015-03-24

The method provides for use of sensitized photocatalyst for the photocatalytic reduction of CO.sub.2 under visible light illumination. The photosensitized catalyst is comprised of a wide band gap semiconductor material, a transition metal co-catalyst, and a semiconductor sensitizer. The semiconductor sensitizer is photoexcited by visible light and forms a Type II band alignment with the wide band gap semiconductor material. The wide band gap semiconductor material and the semiconductor sensitizer may be a plurality of particles, and the particle diameters may be selected to accomplish desired band widths and optimize charge injection under visible light illumination by utilizing quantum size effects. In a particular embodiment, CO.sub.2 is reduced under visible light illumination using a CdSe/Pt/TiO2 sensitized photocatalyst with H.sub.2O as a hydrogen source.

N-Doped Hybrid Graphene and Boron Nitride Armchair Nanoribbons As Nonmagnetic Semiconductors with Widely Tunable Electronic Properties

NASA Astrophysics Data System (ADS)

Habibpour, Razieh; Kashi, Eslam; Vazirib, Raheleh

2018-03-01

The electronic and chemical properties of N-doped hybrid graphene and boron nitride armchair nanoribbons (N-doped a-GBNNRs) in comparison with graphene armchair nanoribbon (pristine a-GNR) and hybrid graphene and boron nitride armchair nanoribbon (C-3BN) are investigated using the density functional theory method. The results show that all the mentioned nanoribbons are nonmagnetic direct semiconductors and all the graphitic N-doped a-GBNNRs are n-type semiconductors while the rest are p-type semiconductors. The N-doped graphitic 2 and N-doped graphitic 3 structures have the lowest work function and the highest number of valence electrons (Lowdin charges) which confirms that they are effective for use in electronic device applications.

The possibility of chemically inert, graphene-based all-carbon electronic devices with 0.8 eV gap.

PubMed

Qi, Jing Shan; Huang, Jian Yu; Feng, Ji; Shi, Da Ning; Li, Ju

2011-05-24

Graphene is an interesting electronic material. However, flat monolayer graphene does not have significant gap in the electronic density of states, required for a large on-off ratio in logic applications. We propose here a novel device architecture, composed of self-folded carbon nanotube-graphene hybrids, which have been recently observed experimentally in Joule-heated graphene. These experiments demonstrated the feasibility of cutting, folding, and welding few-layer graphene in situ to form all-carbon nanostructures with complex topologies. The electronic gap of self-folded nanotubes can be combined with the semimetallicity of graphene electrodes to form a "metal-semiconductor-metal" junction. By ab initio calculations we demonstrate large energy gaps in the transmission spectra of such junctions, which preserve the intrinsic transport characteristics of the semiconducting nanotubes despite topologically necessary disinclinations at the flat graphene-curved nanotube interface. These all-carbon devices are proposed to be constructed by contact probe cutting and high-temperature annealing and, if produced, would be chemically stable at room temperature under normal gas environments.

A comparative study of thermoelectric properties of CuGaTe2 by using PBE and MBJ potentials

NASA Astrophysics Data System (ADS)

Sharma, Sonu; Singh, Birender; Kumar, Pradeep

2018-04-01

We have investigated the electronic and thermoelectric properties of CuGaTe2 by combining the first principle calculations with Boltzmann transport theory. The electronic properties show that CuGaTe2 is a direct band semiconductor with large band gap at r-point. The band gaps are computed by using PBE and mBJ potentials and value obtained with mBJ is much closer to the experimental value. Partial density of states plots show that the band gap is formed by the hybridization between 3d states of Cu atom, 4s and 4p states of Ga atom and 5p states of Te atom. Very large value (˜300 µVK-1) of Seebeck coefficient is obtained for this compound. Figure-of-merit calculated by using transport coefficients is also found to be very large for the entire temperature range and CuGaTe2 is a good thermoelectric material.

High pressure structural stability of the Na-Te system

NASA Astrophysics Data System (ADS)

Wang, Youchun; Tian, Fubo; Li, Da; Duan, Defang; Xie, Hui; Liu, Bingbing; Zhou, Qiang; Cui, Tian

2018-03-01

The ab initio evolutionary algorithm is used to search for all thermodynamically stable Na-Te compounds at extreme pressure. In our calculations, several new structures are discovered at high pressure, namely, Imma Na2Te, Pmmm NaTe, Imma Na8Te2 and P4/mmm NaTe3. Like the known structures of Na2Te (Fm-3m, Pnma and P63/mmc), the Pmmm NaTe, Imma Na8Te2 and P4/mmm NaTe3 structures also show semiconductor properties with band-gap decreases when pressure increased. However, we find that the band-gap of Imma Na2Te structure increases with pressure. We presume that the result may be caused by the increasing of splitting between Te p states and Na s, Na p and Te d states. Furthermore, we think that the strong hybridization between Na p state and Te d state result in the band gap increasing with pressure.

Codoped direct-gap semiconductor scintillators

DOEpatents

Derenzo, Stephen Edward [Pinole, CA; Bourret-Courchesne, Edith [Berkeley, CA; Weber, Marvin J [Danville, CA; Klintenberg, Mattias K [Berkeley, CA

2008-07-29

Fast, bright inorganic scintillators at room temperature are based on radiative electron-hole recombination in direct-gap semiconductors, e.g. CdS and ZnO. The direct-gap semiconductor is codoped with two different impurity atoms to convert the semiconductor to a fast, high luminosity scintillator. The codopant scheme is based on dopant band to dopant trap recombination. One dopant provides a significant concentration of carriers of one type (electrons or holes) and the other dopant traps carriers of the other type. Examples include CdS:In,Te; CdS:In,Ag; CdS:In,Na; ZnO:Ga,P; ZnO:Ga,N; ZnO:Ga,S; and GaN:Ge,Mg.

Codoped direct-gap semiconductor scintillators

DOEpatents

Derenzo, Stephen E.; Bourret-Courchesne, Edith; Weber, Marvin J.; Klintenberg, Mattias K.

2006-05-23

Fast, bright inorganic scintillators at room temperature are based on radiative electron-hole recombination in direct-gap semiconductors, e.g. CdS and ZnO. The direct-gap semiconductor is codoped with two different impurity atoms to convert the semiconductor to a fast, high luminosity scintillator. The codopant scheme is based on dopant band to dopant trap recombination. One dopant provides a significant concentration of carriers of one type (electrons or holes) and the other dopant traps carriers of the other type. Examples include CdS:In,Te; CdS:In,Ag; CdS:In,Na; ZnO:Ga,P; ZnO:Ga,N; ZnO:Ga,S; and GaN:Ge,Mg.

Diluted magnetic semiconductors with narrow band gaps

NASA Astrophysics Data System (ADS)

Gu, Bo; Maekawa, Sadamichi

2016-10-01

We propose a method to realize diluted magnetic semiconductors (DMSs) with p - and n -type carriers by choosing host semiconductors with a narrow band gap. By employing a combination of the density function theory and quantum Monte Carlo simulation, we demonstrate such semiconductors using Mn-doped BaZn2As2 , which has a band gap of 0.2 eV. In addition, we found a nontoxic DMS Mn-doped BaZn2Sb2 , of which the Curie temperature Tc is predicted to be higher than that of Mn-doped BaZn2As2 , the Tc of which was up to 230 K in a recent experiment.

Reflection technique for thermal mapping of semiconductors

DOEpatents

Walter, Martin J.

1989-06-20

Semiconductors may be optically tested for their temperatures by illuminating them with tunable monochromatic electromagnetic radiation and observing the light reflected off of them. A transition point will occur when the wavelength of the light corresponds with the actual band gap energy of the semiconductor. At the transition point, the image of the semiconductor will appreciably darken as the light is transmitted through it, rather than being reflected off of it. The wavelength of the light at the transition point corresponds to the actual band gap energy and the actual temperature of the semiconductor.

Matildite versus schapbachite: First-principles investigation of the origin of photoactivity in AgBi S2

NASA Astrophysics Data System (ADS)

Viñes, Francesc; Bernechea, María; Konstantatos, Gerasimos; Illas, Francesc

2016-12-01

Recent experiments motivated by solar light harvesting applications have brought a renewed interest in AgBi S2 as an environmentally friendly material with appealing photovoltaic properties. The lack of detailed knowledge on its bulk structural and electronic structure however inhibits further development of this material. Here we have investigated by first-principles quantum mechanical methods models of the two most commonly reported AgBi S2 crystal structures, the room temperature matildite structure, and the metastable schapbachite. Density functional theory (DFT) based calculations using the Perdew-Burke-Ernzerhof exchange-correlation (xc) functional reveal that matildite can be 0.37 eV per AgBi S2 stoichiometry unit more stable than a schapbachite structure in bulk, and that the latter, in its ordered form, may display a metallic electronic structure, precluding its use for solar light harvesting. This points out the fact that AgBi S2 nanocrystals used in solar cells should present a structure based on matildite. Matildite is found to be an indirect gap semiconductor, with an estimated band gap of ˜1.5 eV according to DFT based calculations using the more accurate hybrid xc functionals. These reveal that hole effective mass is twice that of electron effective mass, with concomitant consequences for the generated exciton. Hybrid DFT calculations also show that matildite has a high dielectric constant pertinent to that of an ionic semiconductor and slightly higher than that of PbS, a material that has been extensively used in solar cells in its nanocrystalline form. The calculated Bohr exciton radius of 4.6 nm and the estimated absorption coefficient of 105c m-1 within the solar light spectrum are well in line with those experimentally reported in the literature.

Tunable multifunctional topological insulators in ternary Heusler and related compounds

NASA Astrophysics Data System (ADS)

Felser, Claudia

2011-03-01

Recently the quantum spin Hall effect was theoretically predicted and experimentally realized in quantum wells based on the binary semiconductor HgTe. The quantum spin Hall state and topological insulators are new states of quantum matter interesting for both fundamental condensed-matter physics and material science. Many Heusler compounds with C1b structure are ternary semiconductors that are structurally and electronically related to the binary semiconductors. The diversity of Heusler materials opens wide possibilities for tuning the bandgap and setting the desired band inversion by choosing compounds with appropriate hybridization strength (by the lattice parameter) and magnitude of spin--orbit coupling (by the atomic charge). Based on first-principle calculations we demonstrate that around 50 Heusler compounds show band inversion similar to that of HgTe. The topological state in these zero-gap semiconductors can be created by applying strain or by designing an appropriate quantumwell structure, similar to the case of HgTe. Many of these ternary zero-gap semiconductors (LnAuPb, LnPdBi, LnPtSb and LnPtBi) contain the rare-earth element Ln, which can realize additional properties ranging from superconductivity (for example LaPtBi) to magnetism (for example GdPtBi) and heavy fermion behaviour (for example YbPtBi). These properties can open new research directions in realizing the quantized anomalous Hall effect and topological superconductors. Heusler compounds are similar to a stuffed diamond, correspondingly, it should be possible to find the ``high Z'' equivalent of graphene in a graphite-like structure with 18 valence electrons and with inverted bands. Indeed the ternary compounds, such as LiAuSe and KHgSb with a honeycomb structure of their Au-Se and Hg-Sb layers feature band inversion very similar to HgTe which is a strong precondition for existence of the topological surface states. These materials have a gap at the Fermi energy and are therefore candidates for 3D-topological insulators. Additionally they are centro-symmetric, therefore, it is possible to determine the parity of their wave functions, and hence, their topological character. Surprisingly, the compound KHgSb with the strong SOC is topologically trivial, whereas LiAuSe is found to be a topological non-trivial insulator.

Electronic characterization of defects in narrow gap semiconductors

NASA Technical Reports Server (NTRS)

Patterson, James D.

1993-01-01

The study of point defects in semiconductors has a long and honorable history. In particular, the detailed understanding of shallow defects in common semiconductors traces back to the classic work of Kohn and Luttinger. However, the study of defects in narrow gap semiconductors represents a much less clear story. Here, both shallow defects (caused by long range potentials) and deep defects (from short range potentials) are far from being completely understood. In this study, all results are calculational and our focus is on the chemical trend of deep levels in narrow gap semiconductors. We study substitutional (including antisite), interstitial and ideal vacancy defects. For substitutional and interstitial impurities, the efects of relaxation are included. For materials like Hg(1-x)Cd(x)Te, we study how the deep levels vary with x, of particular interest is what substitutional and interstitial atoms yield energy levels in the gap i.e. actually produce deep ionized levels. Also, since the main technique utilized is Green's functions, we include some summary of that method.

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.

Electron band structure of the high pressure cubic phase of AlH3

NASA Astrophysics Data System (ADS)

Shi, Hongliang; Zarifi, Niliffar; Yim, Wai-Leung; Tse, J. S.

2012-07-01

The electronic band structure of the cubic Pm3n phase of AlH3 stable above 100 GPa is examined with semi-local, Tran-Blaha modified Becke-Johnson local density approximation (TB-mBJLDA), screened hybrid density functionals and GW methods. The shift of the conduction band to higher energy with increasing pressure is predicted by all methods. However, there are significant differences in detail band structure. In the pressure range from 90 to160 GPa, semi-local, hybrid functional and TB-mBJLDA calculations predicted that AlH3 is a poor metal. In comparison, GW calculations show a gap opening at 160 GPa and AlH3 becomes a small gap semi-conductor. From the trends of the calculated band shifts, it can be concluded that the favourable conditions leading to the nesting of Fermi surfaces predicted by semi-local calculation have disappeared if the exchange term is included. The results highlight the importance of the correction to the exchange energy on the band structure of hydrogen dominant dense metal hydrides at high pressure hydrides and may help to rationalize the absence of superconductivity in AlH3 from experimental measurements.

Ab-Initio Investigations of Magnetic Properties and Induced Half-Metallicity in Ga1-xMnxP (x = 0.03, 0.25, 0.5, and 0.75) Alloys.

PubMed

Laref, Amel; AlMudlej, Abeer; Laref, Slimane; Yang, Jun Tao; Xiong, Yong-Chen; Luo, Shi Jun

2017-07-07

Ab-initio calculations are performed to examine the electronic structures and magnetic properties of spin-polarized Ga 1- x Mn x P ( x = 0.03, 0.25, 0.5, and 0.75) ternary alloys. In order to perceive viable half-metallic (HM) states and unprecedented diluted magnetic semiconductors (DMSs) such as spintronic materials, the full potential linearized augmented plane wave method is utilized within the generalized gradient approximation (GGA). In order to tackle the correlation effects on 3d states of Mn atoms, we also employ the Hubbard U (GGA + U) technique to compute the magnetic properties of an Mn-doped GaP compound. We discuss the emerged global magnetic moments and the robustness of half-metallicity by varying the Mn composition in the GaP compound. Using GGA + U, the results of the density of states demonstrate that the incorporation of Mn develops a half-metallic state in the GaP compound with an engendered band gap at the Fermi level ( E F ) in the spin-down state. Accordingly, the half-metallic feature is produced through the hybridization of Mn-d and P-p orbitals. However, the half-metallic character is present at a low x composition with the GGA procedure. The produced magnetic state occurs in these materials, which is a consequence of the exchange interactions between the Mn-element and the host GaP system. For the considered alloys, we estimated the X-ray absorption spectra at the K edge of Mn. A thorough clarification of the pre-edge peaks is provided via the results of the theoretical absorption spectra. It is inferred that the valence state of Mn in Ga 1- x Mn x P alloys is +3. The predicted theoretical determinations surmise that the Mn-incorporated GaP semiconductor could inevitably be employed in spintronic devices.

First principles investigation of half-metallicity and spin gapless semiconductor in CH3NH3Cr x Pb1- x I3 mixed perovskites

NASA Astrophysics Data System (ADS)

Huang, H. M.; Zhu, Z. W.; Zhang, C. K.; He, Z. D.; Luo, S. J.

2018-04-01

The structural, electronic and magnetic properties of organic-inorganic hybrid mixed perovskites CH3NH3Cr x Pb1- x I3 ( x = 0.25, 0.50, 0.75, 1.00) in cubic, tetragonal and orthorhombic phases have been investigated by first-principles calculation. The results indicate that the tetragonal CH3NH3Cr0.75Pb0.25I3 is a spin gapless semiconductor with Curie temperature of 663 K estimated using mean field approximation. All other CH3NH3Cr x Pb1- x I3 mixed perovskites are half-metallic ferromagnets together with 100% spin polarization, and their total magnetic moment are 4.00, 8.00, 12.00 and 16.00 µB per unit cell for x = 0.25, 0.50, 0.75 and 1.00, respectively. The effect of <100>, <110> and <111> orientation of organic cation CH3NH3 + on the electronic properties of CH3NH3Cr0.50Pb0.50I3 was investigated. The results show that the CH3NH3 + in different orientations have a slight effect on the lattice constants, the energy gap in minority-spin states, half-metallic gap, local magnetic moment, and Curie temperature.

Molecular organic crystalline matrix for hybrid organic-inorganic (nano) composite materials

NASA Astrophysics Data System (ADS)

Stanculescu, A.; Tugulea, L.; Alexandru, H. V.; Stanculescu, F.; Socol, M.

2005-02-01

Metal-doped benzil crystals have been grown by thermal gradient solidification in a vertical transparent growth configuration to investigate the effect of metallic guest on the ordered organic host. We have identified the conditions for growing homogeneous, optically good crystals of benzil doped with sodium and silver, limiting the effect of supercooling, low thermal conductivity and anisotropy of the growth speed (temperature gradient at the liquid-solid interface: 10-25 °C, moving speed of the growth interface 2.0 mm/h). The nature and concentration of the dopant are parameters affecting, through the growth process, the crystalline perfection and the optical properties of the organic matrix. Bulk optical characterisation, by spectrophotometrical methods, has offered details on some intrinsic properties of the system metal particles/benzil crystalline matrix. Analytical processing of the experimental data emphasised that benzil is a wide optical band gap organic semiconductor Eg=2.65 eV. We also have investigated the effect of sodium and silver on the properties of benzil crystal as potential transparent semiconductor matrix for (nano)composite metal/molecular organic material. With the increase of sodium concentration from c=1 to 6 wt%, a small narrowing of the band gap has been remarked. The same behaviour has been found for benzil doped with silver (c=2 wt%) compared to pure benzil.

Growth of Wide Band Gap II-VI Compound Semiconductors by Physical Vapor Transport

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Sha, Yi-Gao

1995-01-01

The studies on the crystal growth and characterization of II-VI wide band gap compound semiconductors, such as ZnTe, CdS, ZnSe and ZnS, have been conducted over the past three decades. The research was not quite as extensive as that on Si, III-V, or even narrow band gap II-VI semiconductors because of the high melting temperatures as well as the specialized applications associated with these wide band gap semiconductors. In the past several years, major advances in the thin film technology such as Molecular Beam Epitaxy (MBE) and Metal Organic Chemical Vapor Deposition (MOCVD) have demonstrated the applications of these materials for the important devices such as light-emitting diode, laser and ultraviolet detectors and the tunability of energy band gap by employing ternary or even quaternary systems of these compounds. At the same time, the development in the crystal growth of bulk materials has not advanced far enough to provide low price, high quality substrates needed for the thin film growth technology.

Multi-harmonic quantum dot optomechanics in fused LiNbO3-(Al)GaAs hybrids

NASA Astrophysics Data System (ADS)

Nysten, Emeline D. S.; Huo, Yong Heng; Yu, Hailong; Song, Guo Feng; Rastelli, Armando; Krenner, Hubert J.

2017-11-01

We fabricated an acousto-optic semiconductor hybrid device for strong optomechanical coupling of individual quantum emitters and a surface acoustic wave. Our device comprises of a surface acoustic wave chip made from highly piezoelectric LiNbO3 and a GaAs-based semiconductor membrane with an embedded layer of quantum dots. Employing multi-harmonic transducers, we generated sound waves on LiNbO3 over a wide range of radio frequencies. We monitored their coupling to and propagation across the semiconductor membrane, both in the electrical and optical domain. We demonstrate the enhanced optomechanical tuning of the embedded quantum dots with increasing frequencies. This effect was verified by finite element modelling of our device geometry and attributed to an increased localization of the acoustic field within the semiconductor membrane. For moderately high acoustic frequencies, our simulations predict strong optomechanical coupling, making our hybrid device ideally suited for applications in semiconductor based quantum acoustics.

High Temperature Superconductor/Semiconductor Hybrid Microwave Devices and Circuits

NASA Technical Reports Server (NTRS)

Romanofsky, Robert R.; Miranda, Felix A.

1999-01-01

Contents include following: film deposition technique; laser ablation; magnetron sputtering; sequential evaporation; microwave substrates; film characterization at microwave frequencies; complex conductivity; magnetic penetration depth; surface impedance; planar single-mode filters; small antennas; antenna arrays phase noise; tunable oscillations; hybrid superconductor/semiconductor receiver front ends; and noise modeling.

Theoretical Prediction of an Antimony-Silicon Monolayer (penta-Sb2Si): Band Gap Engineering by Strain Effect

NASA Astrophysics Data System (ADS)

Morshedi, Hosein; Naseri, Mosayeb; Hantehzadeh, Mohammad Reza; Elahi, Seyed Mohammad

2018-04-01

In this paper, using a first principles calculation, a two-dimensional structure of silicon-antimony named penta-Sb2Si is predicted. The structural, kinetic, and thermal stabilities of the predicted monolayer are confirmed by the cohesive energy calculation, phonon dispersion analysis, and first principles molecular dynamic simulation, respectively. The electronic properties investigation shows that the pentagonal Sb2Si monolayer is a semiconductor with an indirect band gap of about 1.53 eV (2.1 eV) from GGA-PBE (PBE0 hybrid functional) calculations which can be effectively engineered by employing external biaxial compressive and tensile strain. Furthermore, the optical characteristics calculation indicates that the predicted monolayer has considerable optical absorption and reflectivity in the ultraviolet region. The results suggest that a Sb2Si monolayer has very good potential applications in new nano-optoelectronic devices.

Band positions of Rutile surfaces and the possibility of water splitting

NASA Astrophysics Data System (ADS)

Esch, Tobit R.; Bredow, Thomas

2017-11-01

It is well known that both the band gap and the band edge positions of oxide semiconductors are important for the photocatalytic water splitting. In this study, we show that different surface terminations of the same crystalline solid lead to considerable variations of the band gaps and band edges. As an example, we investigate the low-index surfaces of rutile TiO2. A series of hybrid methods based on the PBE exchange-correlation functional, PBE0, HSE06 and HISS, are employed to study the effect of long-range exchange on the electronic properties. In aqueous solution, the oxide particles employed in photocatalysis are fully covered with water molecules. We therefore study the influence of molecularly and dissociatively adsorbed water on the band positions. It is found that water adsorption leads to significant shifts of the band edge positions due to changes of the electrostatic potential at the surface atom positions.

A survey of acceptor dopants for β-Ga2O3

NASA Astrophysics Data System (ADS)

Lyons, John L.

2018-05-01

With a wide band gap, high critical breakdown voltage and commercially available substrates, Ga2O3 is a promising material for next-generation power electronics. Like most wide-band-gap semiconductors, obtaining better control over its electrical conductivity is critically important, but has proven difficult to achieve. Although efficient p-type doping in Ga2O3 is not expected, since theory and experiment indicate the self-trapping of holes, the full development of this material will require a better understanding of acceptor dopants. Here the properties of group 2, group 5 and group 12 acceptor impurities in β-Ga2O3 are explored using hybrid density functional calculations. All impurities are found to exhibit acceptor transition levels above 1.3 eV. After examining formation energies as a function of chemical potential, Mg (followed closely by Be) is determined to be the most stable acceptor species.

Piezoelectric and optoelectronic properties of electrospinning hybrid PVDF and ZnO nanofibers

NASA Astrophysics Data System (ADS)

Ma, Jian; Zhang, Qian; Lin, Kabin; Zhou, Lei; Ni, Zhonghua

2018-03-01

Polyvinylidene fluoride (PVDF) is a unique ferroelectric polymer with significant promise for energy harvesting, data storage, and sensing applications. ZnO is a wide direct band gap semiconductor (3.37 eV), commonly used as ultraviolet photodetectors, nanoelectronics, photonicsand piezoelectric generators. In this study, we produced high output piezoelectric energy harvesting materials using hybrid PVDF/ZnO nanofibers deposited via electrospinning. The strong electric fields and stretching forces during the electrospinning process helps to align dipoles in the nanofiber crystal such that the nonpolar α-phase (random orientation of dipoles) is transformed into polar β-phase in produced nanofibers. The effect of the additional ZnO nanowires on the nanofiber β-phase composition and output voltage are investigated. The maximum output voltage generated by a single hybrid PVDF and ZnO nanofiber (33 wt% ZnO nanowires) is over 300% of the voltage produced by a single nanofiber made of pure PVDF. The ZnO NWs served not only as a piezoelectric material, but also as a semiconducting material. The electrical conductivity of the hybrid PVDF/ZnO nanofibers increased by more than a factor of 4 when exposed under ultraviolet (UV) light.

Molecular Electrical Doping of Organic Semiconductors: Fundamental Mechanisms and Emerging Dopant Design Rules.

PubMed

Salzmann, Ingo; Heimel, Georg; Oehzelt, Martin; Winkler, Stefanie; Koch, Norbert

2016-03-15

Today's information society depends on our ability to controllably dope inorganic semiconductors, such as silicon, thereby tuning their electrical properties to application-specific demands. For optoelectronic devices, organic semiconductors, that is, conjugated polymers and molecules, have emerged as superior alternative owing to the ease of tuning their optical gap through chemical variability and their potential for low-cost, large-area processing on flexible substrates. There, the potential of molecular electrical doping for improving the performance of, for example, organic light-emitting devices or organic solar cells has only recently been established. The doping efficiency, however, remains conspicuously low, highlighting the fact that the underlying mechanisms of molecular doping in organic semiconductors are only little understood compared with their inorganic counterparts. Here, we review the broad range of phenomena observed upon molecularly doping organic semiconductors and identify two distinctly different scenarios: the pairwise formation of both organic semiconductor and dopant ions on one hand and the emergence of ground state charge transfer complexes between organic semiconductor and dopant through supramolecular hybridization of their respective frontier molecular orbitals on the other hand. Evidence for the occurrence of these two scenarios is subsequently discussed on the basis of the characteristic and strikingly different signatures of the individual species involved in the respective doping processes in a variety of spectroscopic techniques. The critical importance of a statistical view of doping, rather than a bimolecular picture, is then highlighted by employing numerical simulations, which reveal one of the main differences between inorganic and organic semiconductors to be their respective density of electronic states and the doping induced changes thereof. Engineering the density of states of doped organic semiconductors, the Fermi-Dirac occupation of which ultimately determines the doping efficiency, thus emerges as key challenge. As a first step, the formation of charge transfer complexes is identified as being detrimental to the doping efficiency, which suggests sterically shielding the functional core of dopant molecules as an additional design rule to complement the requirement of low ionization energies or high electron affinities in efficient n-type or p-type dopants, respectively. In an extended outlook, we finally argue that, to fully meet this challenge, an improved understanding is required of just how the admixture of dopant molecules to organic semiconductors does affect the density of states: compared with their inorganic counterparts, traps for charge carriers are omnipresent in organic semiconductors due to structural and chemical imperfections, and Coulomb attraction between ionized dopants and free charge carriers is typically stronger in organic semiconductors owing to their lower dielectric constant. Nevertheless, encouraging progress is being made toward developing a unifying picture that captures the entire range of doping induced phenomena, from ion-pair to complex formation, in both conjugated polymers and molecules. Once completed, such a picture will provide viable guidelines for synthetic and supramolecular chemistry that will enable further technological advances in organic and hybrid organic/inorganic devices.

Holistic electronic response underlying the development of magnetism in co-doped diluted magnetic semiconductors

NASA Astrophysics Data System (ADS)

Andriotis, Antonis N.; Menon, Madhu

2018-05-01

A systematic analysis of the properties of codoped diluted magnetic semiconductors (DMSs) reveals the role and the effect of the codopants in dictating the magnetic features of the DMSs. Our results indicate that the magnetic features of a codoped DMS is the outcome of synergistic electronic processes of the whole system rather than a local hybridization process isolated from the rest of the system. Specifically, the d-orbital hybridization of the (co)dopants and the introduction of their impurity bands lead to the readjustment of the position of the p-band center of the host’s anions and that of the valence band maximum (VBM). The overall effect of these is to pull the hybridized d-bands of the (co)dopants relative to the Fermi energy, E F , which in turn dictate the value of the magnetic moment of both the dopant as well as the codopant. More precisely, the magnetic moment of a dopant shows an almost linearly increasing (decreasing) variation as the dopant’s d-band center (the latter dictated by the codopant) moves away from (gets closer to) E F . Our results thus suggest a completely new approach in the investigation and understanding of the origin of the defect induced magnetism and support previous reports suggesting the Fermi-energy engineering as a mean for developing high T C DMSs. These trends are demonstrated with results obtained for GaN, GaP, and CdS doped with one of the V, Mn, Co and Cu dopants and codoped with the transition metals of the 3d-series.

Computational discovery of ferromagnetic semiconducting single-layer CrSnTe 3

DOE PAGES

Zhuang, Houlong L.; Xie, Yu; Kent, P. R. C.; ...

2015-07-06

Despite many single-layer materials being reported in the past decade, few of them exhibit magnetism. Here we perform first-principles calculations using accurate hybrid density functional methods (HSE06) to predict that single-layer CrSnTe 3 (CST) is a ferromagnetic semiconductor, with band gaps of 0.9 and 1.2 eV for the majority and minority spin channels, respectively. We determine the Curie temperature as 170 K, significantly higher than that of single-layer CrSiTe 3 (90K) and CrGeTe 3 (130 K). This is due to the enhanced ionicity of the Sn-Te bond, which in turn increases the superexchange coupling between the magnetic Cr atoms. Wemore » further explore the mechanical and dynamical stability and strain response of this single-layer material for possible epitaxial growth. Lastly, our study provides an intuitive approach to understand and design novel single-layer magnetic semiconductors for a wide range of spintronics and energy applications.« less

Dynamic spin polarization by orientation-dependent separation in a ferromagnet-semiconductor hybrid

NASA Astrophysics Data System (ADS)

Korenev, V. L.; Akimov, I. A.; Zaitsev, S. V.; Sapega, V. F.; Langer, L.; Yakovlev, D. R.; Danilov, Yu. A.; Bayer, M.

2012-07-01

Integration of magnetism into semiconductor electronics would facilitate an all-in-one-chip computer. Ferromagnet/bulk semiconductor hybrids have been, so far, mainly considered as key devices to read out the ferromagnetism by means of spin injection. Here we demonstrate that a Mn-based ferromagnetic layer acts as an orientation-dependent separator for carrier spins confined in a semiconductor quantum well that is set apart from the ferromagnet by a barrier only a few nanometers thick. By this spin-separation effect, a non-equilibrium electron-spin polarization is accumulated in the quantum well due to spin-dependent electron transfer to the ferromagnet. The significant advance of this hybrid design is that the excellent optical properties of the quantum well are maintained. This opens up the possibility of optical readout of the ferromagnet's magnetization and control of the non-equilibrium spin polarization in non-magnetic quantum wells.

Dynamic spin polarization by orientation-dependent separation in a ferromagnet-semiconductor hybrid.

PubMed

Korenev, V L; Akimov, I A; Zaitsev, S V; Sapega, V F; Langer, L; Yakovlev, D R; Danilov, Yu A; Bayer, M

2012-07-17

Integration of magnetism into semiconductor electronics would facilitate an all-in-one-chip computer. Ferromagnet/bulk semiconductor hybrids have been, so far, mainly considered as key devices to read out the ferromagnetism by means of spin injection. Here we demonstrate that a Mn-based ferromagnetic layer acts as an orientation-dependent separator for carrier spins confined in a semiconductor quantum well that is set apart from the ferromagnet by a barrier only a few nanometers thick. By this spin-separation effect, a non-equilibrium electron-spin polarization is accumulated in the quantum well due to spin-dependent electron transfer to the ferromagnet. The significant advance of this hybrid design is that the excellent optical properties of the quantum well are maintained. This opens up the possibility of optical readout of the ferromagnet's magnetization and control of the non-equilibrium spin polarization in non-magnetic quantum wells.

Structural, optical and morphological studies of Cd2+ doping in CH3NH3PbI3 perovskite semiconductor at Pb2+ site for photovoltaic applications

NASA Astrophysics Data System (ADS)

Parrey, Khursheed; Warish, Mohd.; Devi, Nisha; Niazi, A.; Aziz, A.; Ansari, S. G.

2018-05-01

Doping of semiconductors in a controlled mannner have paramount technological importance as far as the optical and electronic properties of the devices are concerned. Hybrid organic-inorganic perovskites (HOPs) as intrinsic semiconductors have sensational properties required for both the solar photovoltaics and perovskite light emitting diodes. However, undoped and complexity in the dpoing process of HOPs have limited their exploitation in the field of elcronics. In this papper we present the synthesis of HOP semiconductor (CH3NH3PbI3) doped in Pb2+ position by Cd2+. We studied the effect of the incorporation of Cd2+ into the crystalline structure and analysed the changes in the properties like crystal structure, optical absorption and the surface morphology. The structure of HOPs confirmed by X-ray diffraction analysis is tetragonal perovskite type. It can be found that the crystallinity of the samples was enhanced with the doping concentration as the intensity of diffraction peaks were observed to increase with doping. The absorption spectra as obtained from UV-Visible spectrophotometry and Tauc plot analysis indicated that the band gap observed (1.73 eV) is direct type and gets reduced to 1.67 eV with the doping concentration. The red shift may be due to the increase in the size of nanocrystalline material with doping.

Polymer/metal oxide hybrid dielectrics for low voltage field-effect transistors with solution-processed, high-mobility semiconductors

NASA Astrophysics Data System (ADS)

Held, Martin; Schießl, Stefan P.; Miehler, Dominik; Gannott, Florentina; Zaumseil, Jana

2015-08-01

Transistors for future flexible organic light-emitting diode (OLED) display backplanes should operate at low voltages and be able to sustain high currents over long times without degradation. Hence, high capacitance dielectrics with low surface trap densities are required that are compatible with solution-processable high-mobility semiconductors. Here, we combine poly(methyl methacrylate) (PMMA) and atomic layer deposition hafnium oxide (HfOx) into a bilayer hybrid dielectric for field-effect transistors with a donor-acceptor polymer (DPPT-TT) or single-walled carbon nanotubes (SWNTs) as the semiconductor and demonstrate substantially improved device performances for both. The ultra-thin PMMA layer ensures a low density of trap states at the semiconductor-dielectric interface while the metal oxide layer provides high capacitance, low gate leakage and superior barrier properties. Transistors with these thin (≤70 nm), high capacitance (100-300 nF/cm2) hybrid dielectrics enable low operating voltages (<5 V), balanced charge carrier mobilities and low threshold voltages. Moreover, the hybrid layers substantially improve the bias stress stability of the transistors compared to those with pure PMMA and HfOx dielectrics.

Design and exploration of semiconductors from first principles: A review of recent advances

NASA Astrophysics Data System (ADS)

Oba, Fumiyasu; Kumagai, Yu

2018-06-01

Recent first-principles approaches to semiconductors are reviewed, with an emphasis on theoretical insight into emerging materials and in silico exploration of as-yet-unreported materials. As relevant theory and methodologies have developed, along with computer performance, it is now feasible to predict a variety of material properties ab initio at the practical level of accuracy required for detailed understanding and elaborate design of semiconductors; these material properties include (i) fundamental bulk properties such as band gaps, effective masses, dielectric constants, and optical absorption coefficients; (ii) the properties of point defects, including native defects, residual impurities, and dopants, such as donor, acceptor, and deep-trap levels, and formation energies, which determine the carrier type and density; and (iii) absolute and relative band positions, including ionization potentials and electron affinities at semiconductor surfaces, band offsets at heterointerfaces between dissimilar semiconductors, and Schottky barrier heights at metal–semiconductor interfaces, which are often discussed systematically using band alignment or lineup diagrams. These predictions from first principles have made it possible to elucidate the characteristics of semiconductors used in industry, including group III–V compounds such as GaN, GaP, and GaAs and their alloys with related Al and In compounds; amorphous oxides, represented by In–Ga–Zn–O transparent conductive oxides (TCOs), represented by In2O3, SnO2, and ZnO; and photovoltaic absorber and buffer layer materials such as CdTe and CdS among group II–VI compounds and chalcopyrite CuInSe2, CuGaSe2, and CuIn1‑ x Ga x Se2 (CIGS) alloys, in addition to the prototypical elemental semiconductors Si and Ge. Semiconductors attracting renewed or emerging interest have also been investigated, for instance, divalent tin compounds, including SnO and SnS; wurtzite-derived ternary compounds such as ZnSnN2 and CuGaO2; perovskite oxides such as SrTiO3 and BaSnO3; and organic–inorganic hybrid perovskites, represented by CH3NH3PbI3. Moreover, the deployment of first-principles calculations allows us to predict the crystal structure, stability, and properties of as-yet-unreported materials. Promising materials have been explored via high-throughput screening within either publicly available computational databases or unexplored composition and structure space. Reported examples include the identification of nitride semiconductors, TCOs, solar cell photoabsorber materials, and photocatalysts, some of which have been experimentally verified. Machine learning in combination with first-principles calculations has emerged recently as a technique to accelerate and enhance in silico screening. A blend of computation and experimentation with data science toward the development of materials is often referred to as materials informatics and is currently attracting growing interest.

Ternary semiconductors NiZrSn and CoZrBi with half-Heusler structure: A first-principles study

NASA Astrophysics Data System (ADS)

Fiedler, Gregor; Kratzer, Peter

2016-08-01

The ternary semiconductors NiZrSn and CoZrBi with C 1b crystal structure are introduced by calculating their basic structural, electronic, and phononic properties using density functional theory. Both the gradient-corrected PBE functional and the hybrid functional HSE06 are employed. While NiZrSn is found to be a small-band-gap semiconductor (Eg=0.46 eV in PBE and 0.60 eV in HSE06), CoZrBi has a band gap of 1.01 eV in PBE (1.34 eV in HSE06). Moreover, effective masses and deformation potentials are reported. In both materials A B C , the intrinsic point defects introduced by species A (Ni or Co) are calculated. The Co-induced defects in CoZrBi are found to have a higher formation energy compared to Ni-induced defects in NiZrSn. The interstitial Ni atom (Nii) as well as the VNiNii complex introduce defect states in the band gap, whereas the Ni vacancy (VNi) only reduces the size of the band gap. While Nii is electrically active and may act as a donor, the other two types of defects may compensate extrinsic doping. In CoZrBi, only the VCoCoi complex introduces a defect state in the band gap. Motivated by the reported use of NiZrSn for thermoelectric applications, the Seebeck coefficient of both materials, both in the p -type and the n -type regimes, is calculated. We find that CoZrBi displays a rather large thermopower of up to 500 μ V /K when p doped, whereas NiZrSn possesses its maximum thermopower in the n -type regime. The reported difficulties in achieving p -type doping in NiZrSn could be rationalized by the unintended formation of Nii2 + in conjunction with extrinsic acceptors, resulting in their compensation. Moreover, it is found that all types of defects considered, when present in concentrations as large as 3%, tend to reduce the thermopower compared to ideal bulk crystals at T =600 K. For NiZrSn, the calculated thermodynamic data suggest that additional Ni impurities could be removed by annealing, leading to precipitation of a metallic Ni2ZrSn phase.

Multiple gap photovoltaic device

DOEpatents

Dalal, Vikram L.

1981-01-01

A multiple gap photovoltaic device having a transparent electrical contact adjacent a first cell which in turn is adjacent a second cell on an opaque electrical contact, includes utilizing an amorphous semiconductor as the first cell and a crystalline semiconductor as the second cell.

Effect of point defects on the electronic density states of SnC nanosheets: First-principles calculations

NASA Astrophysics Data System (ADS)

Majidi, Soleyman; Achour, Amine; Rai, D. P.; Nayebi, Payman; Solaymani, Shahram; Beryani Nezafat, Negin; Elahi, Seyed Mohammad

In this work, we investigated the electronic and structural properties of various defects including single Sn and C vacancies, double vacancy of the Sn and C atoms, anti-sites, position exchange and the Stone-Wales (SW) defects in SnC nanosheets by using density-functional theory (DFT). We found that various vacancy defects in the SnC monolayer can change the electronic and structural properties. Our results show that the SnC is an indirect band gap compound, with the band gap of 2.10 eV. The system turns into metal for both structure of the single Sn and C vacancies. However, for the double vacancy contained Sn and C atoms, the structure remains semiconductor with the direct band gap of 0.37 eV at the G point. We also found that for anti-site defects, the structure remains semiconductor and for the exchange defect, the structure becomes indirect semiconductor with the K-G point and the band gap of 0.74 eV. Finally, the structure of SW defect remains semiconductor with the direct band gap at K point with band gap of 0.54 eV.

Biomolecule/nanomaterial hybrid systems for nanobiotechnology.

PubMed

Tel-Vered, Ran; Yehezkeli, Omer; Willner, Itamar

2012-01-01

The integration of biomolecules with metallic or semiconductor nanoparticles or carbon nanotubes yields new hybrid nanostructures of unique features that combine the properties of the biomolecules and of the nano-elements. These unique features of the hybrid biomolecule/nanoparticle systems provide the basis for the rapid development of the area of nanobiotechnology. Recent advances in the implementation of hybrid materials consisting of biomolecules and metallic nanoparticles or semiconductor quantum dots will be discussed. The following topics will be exemplified: (i) The electrical wiring of redox enzymes with electrodes by means of metallic nanoparticles or carbon nanotubes, and the application of the modified electrodes as amperometric biosensors or for the construction of biofuel cells. (ii) The biocatalytic growth of metallic nanoparticles as a means to construct optical or electrical sensors. (iii) The functionalization of semiconductor quantum dots with biomolecules and the application of the hybrid nanostructures for developing different optical sensors, including intracellular sensor systems. (iv) The use of biomolecule-metallic nanoparticle nanostructures as templates for growing metallic nanowires, and the construction of fuel-driven nano-transporters.

Nonlinear Optical Interactions in Semiconductors.

DTIC Science & Technology

1985-12-10

Physique du Solide et Energie Solaire We had on-going interaction with Dr. Christian Verie on the growth of high quality narrow-gap semiconductor crystals...The band gap energy of the semiconductor decreases with increasing temperature. Consequently, the absorption of light in the energy region of the...gas and, more importantly, will modulate the electron energy at the difference frequency, wI - 02" Under ordinary circumstances such an energy (or

Nonlinear Optical Interactions in Semiconductors

DTIC Science & Technology

1984-10-01

TACAN Aerospace Corporation. 6 V. Coupling A. C.N.R.S., Physique du Solide et Energie Solaire We have an on-going interaction with Dr. Christian...optical fiber to the semiconductor sample and back to the analyzing electronics. The band-gap energy of the semiconductor decreases with increasing...temperature. Consequently, the absorption of light in the energy region of the band-gap changes with temperature. From the measured light absorption, the

Nonlinear Optical Interactions in Semiconductors

DTIC Science & Technology

1984-03-16

aU internal audits for TACAN Corporation. 7 V. Coupling A, C. N. R. S., Physique du Solide et Energie Solaire We have an ongoing interaction with Dr...fiber to the semiconductor sample and back to the analyzing electronics. The band gap energy of the semiconductor decreases with increasing tem- perature...Consequently, the absorption of light in the energy region of the band gap changes with temperature. From the measured light absorp- tion, the

A note on anomalous band-gap variations in semiconductors with temperature

NASA Astrophysics Data System (ADS)

Chakraborty, P. K.; Mondal, B. N.

2018-03-01

An attempt is made to theoretically study the band-gap variations (ΔEg) in semiconductors with temperature following the works, did by Fan and O'Donnell et al. based on thermodynamic functions. The semiconductor band-gap reflects the bonding energy. An increase in temperature changes the chemical bondings, and electrons are promoted from valence band to conduction band. In their analyses, they made several approximations with respect to temperature and other fitting parameters leading to real values of band-gap variations with linear temperature dependences. In the present communication, we have tried to re-analyse the works, specially did by Fan, and derived an analytical model for ΔEg(T). Because, it was based on the second-order perturbation technique of thermodynamic functions. Our analyses are made without any approximations with respect to temperatures and other fitting parameters mentioned in the text, leading to a complex functions followed by an oscillating nature of the variations of ΔEg. In support of the existence of the oscillating energy band-gap variations with temperature in a semiconductor, possible physical explanations are provided to justify the experimental observation for various materials.

Optical band gaps of organic semiconductor materials

NASA Astrophysics Data System (ADS)

Costa, José C. S.; Taveira, Ricardo J. S.; Lima, Carlos F. R. A. C.; Mendes, Adélio; Santos, Luís M. N. B. F.

2016-08-01

UV-Vis can be used as an easy and forthright technique to accurately estimate the band gap energy of organic π-conjugated materials, widely used as thin films/composites in organic and hybrid electronic devices such as OLEDs, OPVs and OFETs. The electronic and optical properties, including HOMO-LUMO energy gaps of π-conjugated systems were evaluated by UV-Vis spectroscopy in CHCl3 solution for a large number of relevant π-conjugated systems: tris-8-hydroxyquinolinatos (Alq3, Gaq3, Inq3, Al(qNO2)3, Al(qCl)3, Al(qBr)3, In(qNO2)3, In(qCl)3 and In(qBr)3); triphenylamine derivatives (DDP, p-TTP, TPB, TPD, TDAB, m-MTDAB, NPB, α-NPD); oligoacenes (naphthalene, anthracene, tetracene and rubrene); oligothiophenes (α-2T, β-2T, α-3T, β-3T, α-4T and α-5T). Additionally, some electronic properties were also explored by quantum chemical calculations. The experimental UV-Vis data are in accordance with the DFT predictions and indicate that the band gap energies of the OSCs dissolved in CHCl3 solution are consistent with the values presented for thin films.

Possibility to Use Hydrothermally Synthesized CuFeS2 Nanocomposite as an Acceptor in Hybrid Solar Cell

NASA Astrophysics Data System (ADS)

Sil, Sayantan; Dey, Arka; Halder, Soumi; Datta, Joydeep; Ray, Partha Pratim

2018-01-01

Here we have approached the plausible use of CuFeS2 nanocomposite as an acceptor in organic-inorganic hybrid solar cell. To produce CuFeS2 nanocomposite, hydrothermal strategy was employed. The room-temperature XRD pattern approves the synthesized material as CuFeS2 with no phase impurity (JCPDS Card no: 37-0471). The elemental composition of the material was analyzed from the TEM-EDX data. The obtained selected area electron diffraction (SAED) planes harmonized with the XRD pattern of the synthesized product. Optical band gap (4.14 eV) of the composite from UV-Vis analysis depicts that the synthesized material is belonging to wide band gap semiconductor family. The HOMO (- 6.97 eV) and LUMO (- 2.93 eV) positions from electrochemical study reveal that there is a possibility of electron transfer from MEH-PPV to CuFeS2. The optical absorption and photoluminescence spectra of MEH-PPV:CuFeS2 (donor:acceptor) composite were recorded sequentially by varying weight ratios. The monotonic blue shifting of the absorption peak position indicated the interaction between donor and acceptor materials. The possibility of electron transfer from donor (MEH-PPV) to acceptor (CuFeS2) was approved with photoluminescence analysis. Subsequently, we have fabricated a hybrid solar cell by incorporating CuFeS2 nanocomposite with MEH-PPV in open atmosphere and obtained 0.3% power conversion efficiency.

Optical bistability and optical response of an infrared quantum dot hybridized to VO2 nanoparticle

NASA Astrophysics Data System (ADS)

Zamani, Naser; Hatef, Ali; Nadgaran, Hamid; Keshavarz, Alireza

2017-08-01

In this work, we theoretically investigate optical bistability and optical response of a hybrid system consisting of semiconductor quantum dot (SQD) coupled with a vanadium dioxide nanoparticle (VO2NP) in the infrared (IR) regime. The VO2 material exists in semiconductor and metallic phases below and above the critical temperature, respectively where the particle optical properties dramatically change during this phase transition. In our calculations a filling fraction factor controls the VO2NP phase transition when the hybrid system interacts with a laser field. We demonstrate that the switch-up threshold for optical bistability is strongly controlled by filling fraction without changing the structure of the hybrid system. Also, it is shown that, the threshold of optical bistability increases when the VO2NP phases changes from semiconductor to metallic phase. The presented results have the potential to be applied in designing optical switching and optical storage.

Quantum theory of the electronic and optical properties of low-dimensional semiconductor systems

NASA Astrophysics Data System (ADS)

Lau, Wayne Heung

This thesis examines the electronic and optical properties of low-dimensional semiconductor systems. A theory is developed to study the electron-hole generation-recombination process of type-II semimetallic semiconductor heterojunctions based on a 3 x 3 k·p matrix Hamiltonian (three-band model) and an 8 x 8 k·p matrix Hamiltonian (eight-band model). A novel electron-hole generation and recombination process, which is called activationless generation-recombination process, is predicted. It is demonstrated that the current through the type-II semimetallic semiconductor heterojunctions is governed by the activationless electron-hole generation-recombination process at the heterointerfaces, and that the current-voltage characteristics are essentially linear. A qualitative agreement between theory and experiments is observed. The numerical results of the eight-band model are compared with those of the threeband model. Based on a lattice gas model, a theory is developed to study the influence of a random potential on the ionization equilibrium conditions for bound electron-hole pairs (excitons) in III--V semiconductor heterostructures. It is demonstrated that ionization equilibrium conditions for bound electron-hole pairs change drastically in the presence of strong disorder. It is predicted that strong disorder promotes dissociation of excitons in III--V semiconductor heterostructures. A theory of polariton (photon dressed by phonon) spontaneous emission in a III--V semiconductor doped with semiconductor quantum dots (QDs) or quantum wells (QWs) is developed. For the first time, superradiant and subradiant polariton spontaneous emission phenomena in a polariton-QD (QW) coupled system are predicted when the resonance energies of the two identical QDs (QWs) lie outside the polaritonic energy gap. It is also predicted that when the resonance energies of the two identical QDs (QWs) lie inside the polaritonic energy gap, spontaneous emission of polariton in the polariton-QD (QW) coupled system is inhibited and polariton bound states are formed within the polaritonic energy gap. A theory is also developed to study the polariton eigenenergy spectrum, polariton effective mass, and polariton spectral density of N identical semiconductor QDs (QWs) or a superlattice (SL) placed inside a III--V semiconductor. A polariton-impurity band lying within the polaritonic energy gap of the III--V semiconductor is predicted when the resonance energies of the QDs (QWs) lie inside the polaritonic energy gap. Hole-like polariton effective mass of the polariton-impurity band is predicted. It is also predicted that the spectral density of the polariton has a Lorentzian shape if the resonance energies of the QDs (QWs) lie outside the polaritonic gap.

METHODOLOGICAL NOTES: Integrating magnetism into semiconductor electronics

NASA Astrophysics Data System (ADS)

Zakharchenya, Boris P.; Korenev, Vladimir L.

2005-06-01

The view of a ferromagnetic-semiconducting hybrid structure as a single tunable system is presented. Based on an analysis of existing experiments it is shown that, contrary to a 'common sense', a nonmagnetic semiconductor is capable of playing an important role in controlling ferromagnetism. Magnetic properties of a hybrid (the hysteresis loop and the spatial orientation of magnetization) can be tuned both optically and electrically by utilizing semiconductor—making the hybrid an electronic-write-in and electronic-read-out elementary storage unit.

Calculating the optical properties of defects and surfaces in wide band gap materials

NASA Astrophysics Data System (ADS)

Deák, Peter

2018-04-01

The optical properties of a material critically depend on its defects, and understanding that requires substantial and accurate input from theory. This paper describes recent developments in the electronic structure theory of defects in wide band gap materials, where the standard local or semi-local approximations of density functional theory fail. The success of the HSE06 screened hybrid functional is analyzed in case of Group-IV semiconductors and TiO2, and shown that it is the consequence of error compensation between semi-local and non-local exchange, resulting in a proper derivative discontinuity (reproduction of the band gap) and a total energy which is a linear function of the fractional occupation numbers (removing most of the electron self-interaction). This allows the calculation of electronic transitions with accuracy unseen before, as demonstrated on the single-photon emitter NV(-) center in diamond and on polaronic states in TiO2. Having a reliable tool for electronic structure calculations, theory can contribute to the understanding of complicated cases of light-matter interaction. Two examples are considered here: surface termination effects on the blinking and bleaching of the light-emission of the NV(-) center in diamond, and on the efficiency of photocatalytic water-splitting by TiO2. Finally, an outlook is presented for the application of hybrid functionals in other materials, as, e.g., ZnO, Ga2O3 or CuGaS2.

Influence of chromium hyperdoping on the electronic structure of CH3NH3PbI3 perovskite: a first-principles insight.

PubMed

García, Gregorio; Palacios, Pablo; Menéndez-Proupin, Eduardo; Montero-Alejo, Ana L; Conesa, José C; Wahnón, Perla

2018-02-06

Organic-inorganic hybrid halide perovskites compounds are emerging as new materials with great potential for efficient solar cells. This paper explores the possibility of increasing their photovoltaic efficiency through sub-bandgap absorption by way of the in gap band (IGB) concept. Thus, we assess the formation of an in gap band as well as its effect on the absorption features of Organic-inorganic hybrid halide perovskites CH 3 NH 3 PbI 3 (MAPI). For this task, we use density functional theory (DFT) as well as many-body perturbation methods along to spin-orbit coupling (SOC) to study structural, energetic and electronic properties of partially Cr-substituted MAPI perovskites (CH 3 NH 3 Pb 1-x Cr x I 3 ). Our results reveal that Cr replacement does not lead to an important cell distortion, while the energetic of the substitution process evidences the possibility of obtaining Cr-substituted perovskite. The analysis of the electronic structure shows that Cr 3d-orbitals induce new electronic states in the host semiconductor bandgap, which fulfill the requirements to be considered as an IGB. Precise many-body perturbation methods in G 0 W 0 approach provided an accurate description on the electronic structures as well as the position of the IGB. In short, Pb replacement by Cr could be useful for improved absorption features through new sub-bandgap transitions across the in gap band.

Electronic materials with a wide band gap: recent developments

PubMed Central

Klimm, Detlef

2014-01-01

The development of semiconductor electronics is reviewed briefly, beginning with the development of germanium devices (band gap E g = 0.66 eV) after World War II. A tendency towards alternative materials with wider band gaps quickly became apparent, starting with silicon (E g = 1.12 eV). This improved the signal-to-noise ratio for classical electronic applications. Both semiconductors have a tetrahedral coordination, and by isoelectronic alternative replacement of Ge or Si with carbon or various anions and cations, other semiconductors with wider E g were obtained. These are transparent to visible light and belong to the group of wide band gap semiconductors. Nowadays, some nitrides, especially GaN and AlN, are the most important materials for optical emission in the ultraviolet and blue regions. Oxide crystals, such as ZnO and β-Ga2O3, offer similarly good electronic properties but still suffer from significant difficulties in obtaining stable and technologically adequate p-type conductivity. PMID:25295170

Multi-junction, monolithic solar cell using low-band-gap materials lattice matched to GaAs or Ge

DOEpatents

Olson, Jerry M.; Kurtz, Sarah R.; Friedman, Daniel J.

2001-01-01

A multi-junction, monolithic, photovoltaic solar cell device is provided for converting solar radiation to photocurrent and photovoltage with improved efficiency. The solar cell device comprises a plurality of semiconductor cells, i.e., active p/n junctions, connected in tandem and deposited on a substrate fabricated from GaAs or Ge. To increase efficiency, each semiconductor cell is fabricated from a crystalline material with a lattice constant substantially equivalent to the lattice constant of the substrate material. Additionally, the semiconductor cells are selected with appropriate band gaps to efficiently create photovoltage from a larger portion of the solar spectrum. In this regard, one semiconductor cell in each embodiment of the solar cell device has a band gap between that of Ge and GaAs. To achieve desired band gaps and lattice constants, the semiconductor cells may be fabricated from a number of materials including Ge, GaInP, GaAs, GaInAsP, GaInAsN, GaAsGe, BGaInAs, (GaAs)Ge, CuInSSe, CuAsSSe, and GaInAsNP. To further increase efficiency, the thickness of each semiconductor cell is controlled to match the photocurrent generated in each cell. To facilitate photocurrent flow, a plurality of tunnel junctions of low-resistivity material are included between each adjacent semiconductor cell. The conductivity or direction of photocurrent in the solar cell device may be selected by controlling the specific p-type or n-type characteristics for each active junction.

Thermovoltaic semiconductor device including a plasma filter

DOEpatents

Baldasaro, Paul F.

1999-01-01

A thermovoltaic energy conversion device and related method for converting thermal energy into an electrical potential. An interference filter is provided on a semiconductor thermovoltaic cell to pre-filter black body radiation. The semiconductor thermovoltaic cell includes a P/N junction supported on a substrate which converts incident thermal energy below the semiconductor junction band gap into electrical potential. The semiconductor substrate is doped to provide a plasma filter which reflects back energy having a wavelength which is above the band gap and which is ineffectively filtered by the interference filter, through the P/N junction to the source of radiation thereby avoiding parasitic absorption of the unusable portion of the thermal radiation energy.

Nonresonant Faraday rotation in glassy semiconductors

NASA Astrophysics Data System (ADS)

van den Keybus, P.; Grevendonk, W.

1986-06-01

Nonresonant interband Faraday rotation in amorphous semiconductors, as a function of photon energy, may be described by an equation derived for direct transitions in crystalline semiconductors. In this paper it is shown how this equation may be obtained for the former case also, assuming a parabolic density of states function N(E) and a correlation between valence- and conduction-band states. The analysis of experiments on chalcogenide glasses reveals a Faraday-rotation energy gap EFRg that is significantly larger than the optical gap Eoptg. The effect is attributed to transitions between extended states, so that it is meaningful to compare EFRg with the mobility gap Eμg. For oxide glasses both gaps are comparable but for chalcogenide glasses EFRg is too large by a few tenths of 1 eV.

Selective CO2 reduction conjugated with H2O oxidation utilizing semiconductor/metal-complex hybrid photocatalysts

NASA Astrophysics Data System (ADS)

Morikawa, T.; Sato, S.; Arai, T.; Uemura, K.; Yamanaka, K. I.; Suzuki, T. M.; Kajino, T.; Motohiro, T.

2013-12-01

We developed a new hybrid photocatalyst for CO2 reduction, which is composed of a semiconductor and a metal complex. In the hybrid photocatalyst, ΔG between the position of conduction band minimum (ECBM) of the semiconductor and the CO2 reduction potential of the complex is an essential factor for realizing fast electron transfer from the conduction band of semiconductor to metal complex leading to high photocatalytic activity. On the basis of this concept, the hybrid photocatalyst InP/Ru-complex, which functions in aqueous media, was developed. The photoreduction of CO2 to formate using water as an electron donor and a proton source was successfully achieved as a Z-scheme system by functionally conjugating the InP/Ru-complex photocatalyst for CO2 reduction with a TiO2 photocatalyst for water oxidation. The conversion efficiency from solar energy to chemical energy was ca. 0.04%, which approaches that for photosynthesis in a plant. Because this system can be applied to many other inorganic semiconductors and metal-complex catalysts, the efficiency and reaction selectivity can be enhanced by optimization of the electron transfer process including the energy-band configurations, conjugation conformations, and catalyst structures. This electrical-bias-free reaction is a huge leap forward for future practical applications of artificial photosynthesis under solar irradiation to produce organic species.

Engineering of band gap states of amorphous SiZnSnO semiconductor as a function of Si doping concentration.

PubMed

Choi, Jun Young; Heo, Keun; Cho, Kyung-Sang; Hwang, Sung Woo; Kim, Sangsig; Lee, Sang Yeol

2016-11-04

We investigated the band gap of SiZnSnO (SZTO) with different Si contents. Band gap engineering of SZTO is explained by the evolution of the electronic structure, such as changes in the band edge states and band gap. Using ultraviolet photoelectron spectroscopy (UPS), it was verified that Si atoms can modify the band gap of SZTO thin films. Carrier generation originating from oxygen vacancies can modify the band-gap states of oxide films with the addition of Si. Since it is not easy to directly derive changes in the band gap states of amorphous oxide semiconductors, no reports of the relationship between the Fermi energy level of oxide semiconductor and the device stability of oxide thin film transistors (TFTs) have been presented. The addition of Si can reduce the total density of trap states and change the band-gap properties. When 0.5 wt% Si was used to fabricate SZTO TFTs, they showed superior stability under negative bias temperature stress. We derived the band gap and Fermi energy level directly using data from UPS, Kelvin probe, and high-resolution electron energy loss spectroscopy analyses.

Engineering of band gap states of amorphous SiZnSnO semiconductor as a function of Si doping concentration

PubMed Central

Choi, Jun Young; Heo, Keun; Cho, Kyung-Sang; Hwang, Sung Woo; Kim, Sangsig; Lee, Sang Yeol

2016-01-01

We investigated the band gap of SiZnSnO (SZTO) with different Si contents. Band gap engineering of SZTO is explained by the evolution of the electronic structure, such as changes in the band edge states and band gap. Using ultraviolet photoelectron spectroscopy (UPS), it was verified that Si atoms can modify the band gap of SZTO thin films. Carrier generation originating from oxygen vacancies can modify the band-gap states of oxide films with the addition of Si. Since it is not easy to directly derive changes in the band gap states of amorphous oxide semiconductors, no reports of the relationship between the Fermi energy level of oxide semiconductor and the device stability of oxide thin film transistors (TFTs) have been presented. The addition of Si can reduce the total density of trap states and change the band-gap properties. When 0.5 wt% Si was used to fabricate SZTO TFTs, they showed superior stability under negative bias temperature stress. We derived the band gap and Fermi energy level directly using data from UPS, Kelvin probe, and high-resolution electron energy loss spectroscopy analyses. PMID:27812035

Inter-band optoelectronic properties in quantum dot structure of low band gap III-V semiconductors

NASA Astrophysics Data System (ADS)

Dey, Anup; Maiti, Biswajit; Chanda Sarkar, Debasree

2014-04-01

A generalized theory is developed to study inter-band optical absorption coefficient (IOAC) and material gain (MG) in quantum dot structures of narrow gap III-V compound semiconductor considering the wave-vector (k→) dependence of the optical transition matrix element. The band structures of these low band gap semiconducting materials with sufficiently separated split-off valance band are frequently described by the three energy band model of Kane. This has been adopted for analysis of the IOAC and MG taking InAs, InSb, Hg1-xCdxTe, and In1-xGaxAsyP1-y lattice matched to InP, as example of III-V compound semiconductors, having varied split-off energy band compared to their bulk band gap energy. It has been found that magnitude of the IOAC for quantum dots increases with increasing incident photon energy and the lines of absorption are more closely spaced in the three band model of Kane than those with parabolic energy band approximations reflecting the direct the influence of energy band parameters. The results show a significant deviation to the MG spectrum of narrow-gap materials having band nonparabolicity compared to the parabolic band model approximations. The results reflect the important role of valence band split-off energies in these narrow gap semiconductors.

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.

Effect of Thermal and Structural Disorder on the Electronic Structure of Hybrid Perovskite Semiconductor CH3NH3PbI3.

PubMed

Singh, Shivam; Li, Cheng; Panzer, Fabian; Narasimhan, K L; Graeser, Anna; Gujar, Tanaji P; Köhler, Anna; Thelakkat, Mukundan; Huettner, Sven; Kabra, Dinesh

2016-08-04

In this Letter, we investigate the temperature dependence of the optical properties of methylammonium lead iodide (MAPbI3 = CH3NH3PbI3) from room temperature to 6 K. In both the tetragonal (T > 163 K) and the orthorhombic (T < 163 K) phases of MAPbI3, the band gap (from both absorption and photoluminescence (PL) measurements) decreases with decrease in temperature, in contrast to what is normally seen for many inorganic semiconductors, such as Si, GaAs, GaN, etc. We show that in the perovskites reported here, the temperature coefficient of thermal expansion is large and accounts for the positive temperature coefficient of the band gap. A detailed analysis of the exciton line width allows us to distinguish between static and dynamic disorder. The low-energy tail of the exciton absorption is reminiscent of Urbach absorption. The Urbach energy is a measure of the disorder, which is modeled using thermal and static disorder for both the phases separately. The static disorder component, manifested in the exciton line width at low temperature, is small. Above 60 K, thermal disorder increases the line width. Both these features are a measure of the high crystal quality and low disorder of the perovskite films even though they are produced from solution.

Graphene-based hybrid structures combined with functional materials of ferroelectrics and semiconductors.

PubMed

Jie, Wenjing; Hao, Jianhua

2014-06-21

Fundamental studies and applications of 2-dimensional (2D) graphene may be deepened and broadened via combining graphene sheets with various functional materials, which have been extended from the traditional insulator of SiO2 to a versatile range of dielectrics, semiconductors and metals, as well as organic compounds. Among them, ferroelectric materials have received much attention due to their unique ferroelectric polarization. As a result, many attractive characteristics can be shown in graphene/ferroelectric hybrid systems. On the other hand, graphene can be integrated with conventional semiconductors and some newly-discovered 2D layered materials to form distinct Schottky junctions, yielding fascinating behaviours and exhibiting the potential for various applications in future functional devices. This review article is an attempt to illustrate the most recent progress in the fabrication, operation principle, characterization, and promising applications of graphene-based hybrid structures combined with various functional materials, ranging from ferroelectrics to semiconductors. We focus on mechanically exfoliated and chemical-vapor-deposited graphene sheets integrated in numerous advanced devices. Some typical hybrid structures have been highlighted, aiming at potential applications in non-volatile memories, transparent flexible electrodes, solar cells, photodetectors, and so on.

Graphene-based hybrid structures combined with functional materials of ferroelectrics and semiconductors

NASA Astrophysics Data System (ADS)

Jie, Wenjing; Hao, Jianhua

2014-05-01

Fundamental studies and applications of 2-dimensional (2D) graphene may be deepened and broadened via combining graphene sheets with various functional materials, which have been extended from the traditional insulator of SiO2 to a versatile range of dielectrics, semiconductors and metals, as well as organic compounds. Among them, ferroelectric materials have received much attention due to their unique ferroelectric polarization. As a result, many attractive characteristics can be shown in graphene/ferroelectric hybrid systems. On the other hand, graphene can be integrated with conventional semiconductors and some newly-discovered 2D layered materials to form distinct Schottky junctions, yielding fascinating behaviours and exhibiting the potential for various applications in future functional devices. This review article is an attempt to illustrate the most recent progress in the fabrication, operation principle, characterization, and promising applications of graphene-based hybrid structures combined with various functional materials, ranging from ferroelectrics to semiconductors. We focus on mechanically exfoliated and chemical-vapor-deposited graphene sheets integrated in numerous advanced devices. Some typical hybrid structures have been highlighted, aiming at potential applications in non-volatile memories, transparent flexible electrodes, solar cells, photodetectors, and so on.

Polymer/metal oxide hybrid dielectrics for low voltage field-effect transistors with solution-processed, high-mobility semiconductors

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

Held, Martin; Schießl, Stefan P.; Gannott, Florentina

Transistors for future flexible organic light-emitting diode (OLED) display backplanes should operate at low voltages and be able to sustain high currents over long times without degradation. Hence, high capacitance dielectrics with low surface trap densities are required that are compatible with solution-processable high-mobility semiconductors. Here, we combine poly(methyl methacrylate) (PMMA) and atomic layer deposition hafnium oxide (HfO{sub x}) into a bilayer hybrid dielectric for field-effect transistors with a donor-acceptor polymer (DPPT-TT) or single-walled carbon nanotubes (SWNTs) as the semiconductor and demonstrate substantially improved device performances for both. The ultra-thin PMMA layer ensures a low density of trap states atmore » the semiconductor-dielectric interface while the metal oxide layer provides high capacitance, low gate leakage and superior barrier properties. Transistors with these thin (≤70 nm), high capacitance (100–300 nF/cm{sup 2}) hybrid dielectrics enable low operating voltages (<5 V), balanced charge carrier mobilities and low threshold voltages. Moreover, the hybrid layers substantially improve the bias stress stability of the transistors compared to those with pure PMMA and HfO{sub x} dielectrics.« less

Decoration of wide bandgap semiconducting materials for enhancing photoelectrochemical efficiency of PEC systems.

NASA Astrophysics Data System (ADS)

Bakranov, N.; Zhabaikhanov, A.; Kudaibergenov, S.; Ibraev, N.

2018-03-01

The production of photoanodes based on wide-band gap materials such as TiO2 is economically viable because of the low cost of synthesis methods. Contrary to economic aspects, wide-band gap semiconductor materials have a significant disadvantage due to low sensitivity to photons of visible light. To increase the photoactive parameters of the material of the electrodes in the visible range, the methods for decorating nanomasses of titanium dioxide by narrow-gap semiconductors are used. One of the most suitable narrow-gap semiconductor materials are CdS and Fe2O3. Controlled deposition of such materials on wide-gap semiconductors allows to regulate both the diffusion time of charge carriers and the band structure of TiO2/Fe2O3 and TiO2/CdS composites. The dimensions of the structure of the photoelectrode material of the cell have a large influence on the characteristics of the photocatalyst created. Thus, in the hematite structures of nanometre dimension, the rate of recombination of charge carriers fades away in comparison with bulk structures. Reducing the size of CdS structures also positively affects the nature of the photocatalytic reaction.

Ordered porous mesostructured materials from nanoparticle-block copolymer self-assembly

DOEpatents

Warren, Scott; Wiesner, Ulrich; DiSalvo, Jr., Francis J

2013-10-29

The invention provides mesostructured materials and methods of preparing mesostructured materials including metal-rich mesostructured nanoparticle-block copolymer hybrids, porous metal-nonmetal nanocomposite mesostructures, and ordered metal mesostructures with uniform pores. The nanoparticles can be metal, metal alloy, metal mixture, intermetallic, metal-carbon, metal-ceramic, semiconductor-carbon, semiconductor-ceramic, insulator-carbon or insulator-ceramic nanoparticles, or combinations thereof. A block copolymer/ligand-stabilized nanoparticle solution is cast, resulting in the formation of a metal-rich (or semiconductor-rich or insulator-rich) mesostructured nanoparticle-block copolymer hybrid. The hybrid is heated to an elevated temperature, resulting in the formation of an ordered porous nanocomposite mesostructure. A nonmetal component (e.g., carbon or ceramic) is then removed to produce an ordered mesostructure with ordered and large uniform pores.

Density functional theory calculations of III-N based semiconductors with mBJLDA

NASA Astrophysics Data System (ADS)

Gürel, Hikmet Hakan; Akıncı, Özden; Ünlü, Hilmi

2017-02-01

In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of III-V based nitrides such as GaN, AlN, InN in a zinc-blende cubic structure. First principles calculation using the local density approximation (LDA) and generalized gradient approximation (GGA) underestimate the band gap. We proposed a new potential called modified Becke-Johnson local density approximation (MBJLDA) that combines modified Becke-Johnson exchange potential and the LDA correlation potential to get better band gap results compared to experiment. We compared various exchange-correlation potentials (LSDA, GGA, HSE, and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using MBJLDA density potential gives a better agreement with experimental data for band gaps III-V nitrides based semiconductors.

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

Ünlü, Hilmi, E-mail: hunlu@itu.edu.tr

We propose a non-orthogonal sp{sup 3} hybrid bond orbital model to determine the electronic properties of semiconductor heterostructures. The model considers the non-orthogonality of sp{sup 3} hybrid states of nearest neighboring adjacent atoms using the intra-atomic Coulomb interactions corrected Hartree-Fock atomic energies and metallic contribution to calculate the valence band width energies of group IV elemental and group III-V and II-VI compound semiconductors without any adjustable parameter.

Engineering hybrid epitaxial InAsSb/Al nanowires for stronger topological protection

NASA Astrophysics Data System (ADS)

Sestoft, Joachim E.; Kanne, Thomas; Gejl, Aske Nørskov; von Soosten, Merlin; Yodh, Jeremy S.; Sherman, Daniel; Tarasinski, Brian; Wimmer, Michael; Johnson, Erik; Deng, Mingtang; Nygârd, Jesper; Jespersen, Thomas Sand; Marcus, Charles M.; Krogstrup, Peter

2018-04-01

The combination of strong spin-orbit coupling, large g factors, and the coupling to a superconductor can be used to create a topologically protected state in a semiconductor nanowire. Here we report on growth and characterization of hybrid epitaxial InAsSb/Al nanowires, with varying composition and crystal structure. We find the strongest spin-orbit interaction at intermediate compositions in zinc-blende InAs1 -xSbx nanowires, exceeding that of both InAs and InSb materials, confirming recent theoretical studies. We show that the epitaxial InAsSb/Al interface allows for a hard induced superconducting gap and 2 e transport in Coulomb charging experiments, similarly to experiments on InAs/Al and InSb/Al materials, and find measurements consistent with topological phase transitions at low magnetic fields due to large effective g factors. Finally we present a method to grow pure wurtzite InAsSb nanowires which are predicted to exhibit even stronger spin-orbit coupling than the zinc-blende structure.

Three-dimensional carbon allotropes comprising phenyl rings and acetylenic chains in sp+ sp 2 hybrid networks

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

Wang, Jian -Tao; Chen, Changfeng; Li, Han -Dong

Here, we here identify by ab initio calculations a new type of three-dimensional (3D) carbon allotropes that consist of phenyl rings connected by linear acetylenic chains in sp+ sp 2 bonding networks. These structures are constructed by inserting acetylenic or diacetylenic bonds into an all sp 2-hybridized rhombohedral polybenzene lattice, and the resulting 3D phenylacetylene and phenyldiacetylene nets comprise a 12-atom and 18-atom rhombohedral primitive unit cells R - 3m symmetry, which are characterized as the 3D chiral crystalline modification of 2D graphyne and graphdiyne, respectively. Simulated phonon spectra reveal that these structures are dynamically stable. Electronic band calculations indicatemore » that phenylacetylene is metallic, while phenyldiacetylene is a semiconductor with an indirect band gap of 0.58 eV. The present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties.« less

Three-dimensional carbon allotropes comprising phenyl rings and acetylenic chains in sp+ sp 2 hybrid networks

DOE PAGES

Wang, Jian -Tao; Chen, Changfeng; Li, Han -Dong; ...

2016-04-18

Here, we here identify by ab initio calculations a new type of three-dimensional (3D) carbon allotropes that consist of phenyl rings connected by linear acetylenic chains in sp+ sp 2 bonding networks. These structures are constructed by inserting acetylenic or diacetylenic bonds into an all sp 2-hybridized rhombohedral polybenzene lattice, and the resulting 3D phenylacetylene and phenyldiacetylene nets comprise a 12-atom and 18-atom rhombohedral primitive unit cells R - 3m symmetry, which are characterized as the 3D chiral crystalline modification of 2D graphyne and graphdiyne, respectively. Simulated phonon spectra reveal that these structures are dynamically stable. Electronic band calculations indicatemore » that phenylacetylene is metallic, while phenyldiacetylene is a semiconductor with an indirect band gap of 0.58 eV. The present results establish a new type of carbon phases and offer insights into their outstanding structural and electronic properties.« less

Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet.

PubMed

Warren, Joshua A; Riddle, Matthew E; Graziano, Diane J; Das, Sujit; Upadhyayula, Venkata K K; Masanet, Eric; Cresko, Joe

2015-09-01

Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of silicon carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015-2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2-20 billion GJ depending on market adoption dynamics.

Enhanced thermoelectric performance in the Rashba semiconductor BiTeI through band gap engineering.

PubMed

Wu, Lihua; Yang, Jiong; Zhang, Tiansong; Wang, Shanyu; Wei, Ping; Zhang, Wenqing; Chen, Lidong; Yang, Jihui

2016-03-02

Rashba semiconductors are of great interest in spintronics, superconducting electronics and thermoelectrics. Bulk BiTeI is a new Rashba system with a giant spin-split band structure. 2D-like thermoelectric response has been found in BiTeI. However, as optimizing the carrier concentration, the bipolar effect occurs at elevated temperature and deteriorates the thermoelectric performance of BiTeI. In this paper, band gap engineering in Rashba semiconductor BiTeI through Br-substitution successfully reduces the bipolar effect and improves the thermoelectric properties. By utilizing the optical absorption and Burstein-Moss-effect analysis, we find that the band gap in Rashba semiconductor BiTeI increases upon bromine substitution, which is consistent with theoretical predictions. Bipolar transport is mitigated due to the larger band gap, as the thermally-activated minority carriers diminish. Consequently, the Seebeck coefficient keeps increasing with a corresponding rise in temperature, and thermoelectric performance can thus be enhanced with a ZT  =  0.5 at 570 K for BiTeI0.88Br0.12.

Bipolar doping and band-gap anomalies in delafossite transparent conductive oxides.

PubMed

Nie, Xiliang; Wei, Su-Huai; Zhang, S B

2002-02-11

Doping wide-gap materials p type is highly desirable but often difficult. This makes the recent discovery of p-type delafossite oxides, CuM(III)O2, very attractive. The CuM(III)O2 also show unique and unexplained physical properties: Increasing band gap from M(III) = Al,Ga, to In, not seen in conventional semiconductors. The largest gap CuInO2 can be mysteriously doped both n and p type but not the smaller gaps CuAlO2 and CuGaO2. Here, we show that both properties are results of a large disparity between the fundamental gap and the apparent optical gap, a finding that could lead to a breakthrough in the study of bipolarly dopable wide-gap semiconductor oxides.

Control of electromagnetically induced transparency via a hybrid semiconductor quantum dot-vanadium dioxide nanoparticle system

NASA Astrophysics Data System (ADS)

Zamani, Naser; Hatef, Ali; Nadgaran, Hamid; Keshavarz, Alireza

2017-07-01

We numerically investigate the electromagnetically induced transparency (EIT) of a hybrid system consisting of a three-level quantum dot (QD) in the vicinity of vanadium dioxide nanoparticle (VO2NP). VO2NP has semiconductor and metallic phases where the transition between the two phases occurs around a critical temperature. When the QD-VO2NP hybrid system interacts with continuous wave laser fields in an infrared regime, it supports a coherent coupling of exciton-polariton and exciton-plasmon polariton in semiconductor and metal phases of VO2NP, respectively. In our calculations a filling fraction factor controls the VO2NP phase transition. A probe and control laser field configuration is studied for the hybrid system to measure the absorption of QD through the filling fraction factor manipulations. We show that for the VO2NP semiconductor phase and proper geometrical configuration, the absorption spectrum profile of the QD represents an EIT with two peaks and a clear minimum. These two peaks merge to one through the VO2NP phase transition to metal. We also show that the absorption spectrum profile is modified by different orientations of the laser fields with the axis of the QD-VO2NP hybrid system. The innovation in comparison to other research in the field is that robust variation in the absorption profile through EIT is due to the phase transition in VO2NP without any structural change in the QD-VO2NP hybrid system. Our results can be employed to design nanothermal sensors, optical nanoswitches, and energy transfer devices.

Selective CO{sub 2} reduction conjugated with H{sub 2}O oxidation utilizing semiconductor/metal-complex hybrid photocatalysts

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

Morikawa, T., E-mail: morikawa@mosk.tytlabs.co.jp; Sato, S., E-mail: morikawa@mosk.tytlabs.co.jp; Arai, T., E-mail: morikawa@mosk.tytlabs.co.jp

2013-12-10

We developed a new hybrid photocatalyst for CO{sub 2} reduction, which is composed of a semiconductor and a metal complex. In the hybrid photocatalyst, ΔG between the position of conduction band minimum (E{sub CBM}) of the semiconductor and the CO{sub 2} reduction potential of the complex is an essential factor for realizing fast electron transfer from the conduction band of semiconductor to metal complex leading to high photocatalytic activity. On the basis of this concept, the hybrid photocatalyst InP/Ru-complex, which functions in aqueous media, was developed. The photoreduction of CO{sub 2} to formate using water as an electron donor andmore » a proton source was successfully achieved as a Z-scheme system by functionally conjugating the InP/Ru-complex photocatalyst for CO{sub 2} reduction with a TiO{sub 2} photocatalyst for water oxidation. The conversion efficiency from solar energy to chemical energy was ca. 0.04%, which approaches that for photosynthesis in a plant. Because this system can be applied to many other inorganic semiconductors and metal-complex catalysts, the efficiency and reaction selectivity can be enhanced by optimization of the electron transfer process including the energy-band configurations, conjugation conformations, and catalyst structures. This electrical-bias-free reaction is a huge leap forward for future practical applications of artificial photosynthesis under solar irradiation to produce organic species.« less

Direct optical band gap measurement in polycrystalline semiconductors: A critical look at the Tauc method

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

Dolgonos, Alex; Mason, Thomas O.; Poeppelmeier, Kenneth R., E-mail: krp@northwestern.edu

2016-08-15

The direct optical band gap of semiconductors is traditionally measured by extrapolating the linear region of the square of the absorption curve to the x-axis, and a variation of this method, developed by Tauc, has also been widely used. The application of the Tauc method to crystalline materials is rooted in misconception–and traditional linear extrapolation methods are inappropriate for use on degenerate semiconductors, where the occupation of conduction band energy states cannot be ignored. A new method is proposed for extracting a direct optical band gap from absorption spectra of degenerately-doped bulk semiconductors. This method was applied to pseudo-absorption spectramore » of Sn-doped In{sub 2}O{sub 3} (ITO)—converted from diffuse-reflectance measurements on bulk specimens. The results of this analysis were corroborated by room-temperature photoluminescence excitation measurements, which yielded values of optical band gap and Burstein–Moss shift that are consistent with previous studies on In{sub 2}O{sub 3} single crystals and thin films. - Highlights: • The Tauc method of band gap measurement is re-evaluated for crystalline materials. • Graphical method proposed for extracting optical band gaps from absorption spectra. • The proposed method incorporates an energy broadening term for energy transitions. • Values for ITO were self-consistent between two different measurement methods.« less

76 FR 65751 - Notice of intent to grant exclusive license

Federal Register 2010, 2011, 2012, 2013, 2014

2011-10-24

... Crystalline Semiconductor Alloys on Basal Plane of Trigonal or Hexagonal Crystal,'' U.S. Patent Application No. 12/254,134 entitled ``Hybrid Bandgap Engineering for Super-Hetero- Epitaxial Semiconductor Materials... Semiconductor Materials on Trigonal Substrate with Single Crystal Properties and Devices Based on Such Materials...

Observation of conductance doubling in an Andreev quantum point contact

NASA Astrophysics Data System (ADS)

Kjaergaard, M.; Nichele, F.; Suominen, H.; Nowak, M.; Wimmer, M.; Akhmerov, A.; Folk, J.; Flensberg, K.; Shabani, J.; Palmstrom, C.; Marcus, C.

One route to study the non-Abelian nature of excitations in topological superconductors is to realise gateable two dimensional (2D) semiconducting systems, with spin-orbit coupling in proximity to an s-wave superconductor. Previous work on coupling 2D electron gases (2DEG) with superconductors has been hindered by a non-ideal interface and unstable gateability. We report measurements on a gateable 2DEG coupled to superconductors through a pristine interface, and use aluminum grown in situ epitaxially on an InGaAs/InAs electron gas. We demonstrate quantization in units of 4e2 / h in a quantum point contact (QPC) in such hybrid systems. Operating the QPC as a tunnel probe, we observe a hard superconducting gap, overcoming the soft-gap problem in 2D superconductor/semiconductor systems. Our work paves way for a new and highly scalable system in which to pursue topological quantum information processing. Research supported by Microsoft Project Q and the Danish National Research Foundation.

First-principles study of bandgap tuning in Ge1-xPbxSe

NASA Astrophysics Data System (ADS)

Lohani, Himanshu

2018-03-01

Narrow bandgap and its tuning are important aspects of materials for their technological applications. In this context group IV-VI semiconductors are one of the interesting candidates. In this paper, we explore the possibility of bandgap tuning in one of the family member of this family GeSe by using isoelectronic Pb doping. Our study is first-principles based electronic structure calculations of Ge1-xPbxSe. This study reveals that the Ge-p and Se-p states are strongly hybridized in GeSe and shows a gap in the DOS at Ef in GeSe. This gap reduces systematically with simultaneous enhancement of the states in the near Ef region as a function of Pb doping. This leads tuning of the indirect bandgap in GeSe via Pb doping. The results of the indirect bandgap decrement are consistent with the experimental findings. We propose a mechanism where the electrostatic effect of dopant Pb cation could be responsible for these changes in the electronic structure of GeSe.

Period-doubling reconstructions of semiconductor partial dislocations

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

Park, Ji -Sang; Huang, Bing; Wei, Su -Huai

2015-09-18

Atomic-scale understanding and control of dislocation cores is of great technological importance, because they act as recombination centers for charge carriers in optoelectronic devices. Using hybrid density-functional calculations, we present period-doubling reconstructions of a 90 degrees partial dislocation in GaAs, for which the periodicity of like-atom dimers along the dislocation line varies from one to two, to four dimers. The electronic properties of a dislocation change drastically with each period doubling. The dimers in the single-period dislocation are able to interact, to form a dispersive one-dimensional band with deep-gap states. However, the inter-dimer interaction for the double-period dislocation becomes significantlymore » reduced; hence, it is free of mid-gap states. The Ga core undergoes a further period-doubling transition to a quadruple-period reconstruction induced by the formation of small hole polarons. In conclusion, the competition between these dislocation phases suggests a new passivation strategy via population manipulation of the detrimental single-period phase.« less

Influence of nitrogen-doping concentration on the electronic structure of CuAlO2 by first-principles studies

NASA Astrophysics Data System (ADS)

Liu, Wei-wei; Chen, Hong-xia; Liu, Cheng-lin; Wang, Rong

2017-02-01

Effect of N doping concentration on the electronic structure of N-doped CuAlO2 was investigated by density functional theory based on generalized-gradient approximation plus orbital potential. Lattice parameters a and c both increase with increasing N-doping concentration. Formation energies increase with increasing N doping concentration and all N-doped CuAlO2 were structurally stable. The calculated band gaps for N-doped CuAlO2 narrowed compared to pure CuAlO2, which was attributed to the stronger hybridization between Cu-3d and N-2p states and the downward shift of Cu-3p states in conduction bands. The higher the N-doping concentration is, the narrower the band gap. N-doped CuAlO2 shows a typical p-type semiconductor. The band structure changed from indirect to direct after N doping which will benefit the application of the CuAlO2 materials in optoelectronic and electronic devices.

Andreev rectifier: A nonlocal conductance signature of topological phase transitions

NASA Astrophysics Data System (ADS)

Rosdahl, T. Ö.; Vuik, A.; Kjaergaard, M.; Akhmerov, A. R.

2018-01-01

The proximity effect in hybrid superconductor-semiconductor structures, crucial for realizing Majorana edge modes, is complicated to control due to its dependence on many unknown microscopic parameters. In addition, defects can spoil the induced superconductivity locally in the proximitized system, which complicates measuring global properties with a local probe. We show how to use the nonlocal conductance between two spatially separated leads to probe three global properties of a proximitized system: the bulk superconducting gap, the induced gap, and the induced coherence length. Unlike local conductance spectroscopy, nonlocal conductance measurements distinguish between nontopological zero-energy modes localized around potential inhomogeneities, and true Majorana edge modes that emerge in the topological phase. In addition, we find that the nonlocal conductance is an odd function of bias at the topological phase transition, acting as a current rectifier in the low-bias limit. More generally, we identify conditions for crossed Andreev reflection to dominate the nonlocal conductance and show how to design a Cooper pair splitter in the open regime.

Dynamic quadrupole interactions in semiconductors

NASA Astrophysics Data System (ADS)

Dang, Thien Thanh; Schell, Juliana; Lupascu, Doru C.; Vianden, Reiner

2018-04-01

The time differential perturbed angular correlation, TDPAC, technique has been used for several decades to study electric quadrupole hyperfine interactions in semiconductors such as dynamic quadrupole interactions (DQI) resulting from after-effects of the nuclear decay as well as static quadrupole interactions originating from static defects around the probe nuclei such as interstitial ions, stresses in the crystalline structure, and impurities. Nowadays, the quality of the available semiconductor materials is much better, allowing us to study purely dynamic interactions. We present TDPAC measurements on pure Si, Ge, GaAs, and InP as a function of temperature between 12 K and 110 K. The probe 111In (111Cd) was used. Implantation damage was recovered by thermal annealing. Si experienced the strongest DQI with lifetime, τg, increasing with rising temperature, followed by Ge. In contrast, InP and GaAs, which have larger band gaps and less electron concentration than Si and Ge in the same temperature range, presented no DQI. The results obtained also allow us to conclude that indirect band gap semiconductors showed the dynamic interaction, whereas the direct band gap semiconductors, restricted to GaAs and InP, did not.

Performance analysis of boron nitride embedded armchair graphene nanoribbon metal-oxide-semiconductor field effect transistor with Stone Wales defects

NASA Astrophysics Data System (ADS)

Chanana, Anuja; Sengupta, Amretashis; Mahapatra, Santanu

2014-01-01

We study the performance of a hybrid Graphene-Boron Nitride armchair nanoribbon (a-GNR-BN) n-MOSFET at its ballistic transport limit. We consider three geometric configurations 3p, 3p + 1, and 3p + 2 of a-GNR-BN with BN atoms embedded on either side (2, 4, and 6 BN) on the GNR. Material properties like band gap, effective mass, and density of states of these H-passivated structures are evaluated using the Density Functional Theory. Using these material parameters, self-consistent Poisson-Schrodinger simulations are carried out under the Non Equilibrium Green's Function formalism to calculate the ballistic n-MOSFET device characteristics. For a hybrid nanoribbon of width ˜5 nm, the simulated ON current is found to be in the range of 265 μA-280 μA with an ON/OFF ratio 7.1 × 106-7.4 × 106 for a VDD = 0.68 V corresponding to 10 nm technology node. We further study the impact of randomly distributed Stone Wales (SW) defects in these hybrid structures and only 2.5% degradation of ON current is observed for SW defect density of 3.18%.

Structural, Electronic, and Thermodynamic Properties of Tetragonal t-SixGe3−xN4

PubMed Central

Han, Chenxi; Chai, Changchun; Fan, Qingyang; Yang, Jionghao; Yang, Yintang

2018-01-01

The structural, mechanical, anisotropic, electronic, and thermal properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 in the tetragonal phase are systematically investigated in the present work. The mechanical stability is proved by the elastic constants of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4. Moreover, they all demonstrate brittleness, because B/G < 1.75, and v < 0.26. The elastic anisotropy of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 is characterized by Poisson’s ratio, Young’s modulus, the percentage of elastic anisotropy for bulk modulus AB, the percentage of elastic anisotropy for shear modulus AG, and the universal anisotropic index AU. The electronic structures of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are all wide band gap semiconductor materials, with band gaps of 4.26 eV, 3.94 eV, 3.83 eV, and 3.25 eV, respectively, when using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional. Moreover, t-Ge3N4 is a quasi-direct gap semiconductor material. The thermodynamic properties of t-Si3N4, t-Si2GeN4, t-SiGe2N4, and t-Ge3N4 are investigated utilizing the quasi-harmonic Debye model. The effects of temperature and pressure on the thermal expansion coefficient, heat capacity, Debye temperature, and Grüneisen parameters are discussed in detail. PMID:29518943

Interplay of Phonon and Exciton-Mediated Superconductivity in Hybrid Semiconductor-Superconductor Structures.

PubMed

Skopelitis, Petros; Cherotchenko, Evgenia D; Kavokin, Alexey V; Posazhennikova, Anna

2018-03-09

We predict a strong enhancement of the critical temperature in a conventional Bardeen-Cooper-Schrieffer (BCS) superconductor in the presence of a bosonic condensate of exciton polaritons. The effect depends strongly on the ratio of the cutoff frequencies for phonon and exciton-polariton mediated BCS superconductivity, respectively. We also discuss a possible design of hybrid semiconductor-superconductor structures suitable for the experimental observation of such an effect.

Interplay of Phonon and Exciton-Mediated Superconductivity in Hybrid Semiconductor-Superconductor Structures

NASA Astrophysics Data System (ADS)

Skopelitis, Petros; Cherotchenko, Evgenia D.; Kavokin, Alexey V.; Posazhennikova, Anna

2018-03-01

We predict a strong enhancement of the critical temperature in a conventional Bardeen-Cooper-Schrieffer (BCS) superconductor in the presence of a bosonic condensate of exciton polaritons. The effect depends strongly on the ratio of the cutoff frequencies for phonon and exciton-polariton mediated BCS superconductivity, respectively. We also discuss a possible design of hybrid semiconductor-superconductor structures suitable for the experimental observation of such an effect.

Hybrid Molecular and Spin-Semiconductor Based Research

DTIC Science & Technology

2005-02-02

thick layers of low- temperature-grown (LTG) GaAs, i.e. GaAs grown at lower than normal substrate temperatures in a molecular beam epitaxy system...1999 – Oct.31, 2004 4. TITLE AND SUBTITLE Hybrid Molecular and Spin-Semiconductor Based research 5. FUNDING NUMBERS DAAD19-99-1-0198...spintronic devices. Thrust III is entitled “ Molecular Electronics” and its objective is to develop, characterize and model organic/inorganic

Density functional theory study of bulk and single-layer magnetic semiconductor CrPS4

NASA Astrophysics Data System (ADS)

Zhuang, Houlong L.; Zhou, Jia

2016-11-01

Searching for two-dimensional (2D) materials with multifunctionality is one of the main goals of current research in 2D materials. Magnetism and semiconducting are certainly two desirable functional properties for a single 2D material. In line with this goal, here we report a density functional theory (DFT) study of bulk and single-layer magnetic semiconductor CrPS4. We find that the ground-state magnetic structure of bulk CrPS4 exhibits the A-type antiferromagnetic ordering, which transforms to ferromagnetic (FM) ordering in single-layer CrPS4. The calculated formation energy and phonon spectrum confirm the stability of single-layer CrPS4. The band gaps of FM single-layer CrPS4 calculated with a hybrid density functional are within the visible-light range. We also study the effects of FM ordering on the optical absorption spectra and band alignments for water splitting, indicating that single-layer CrPS4 could be a potential photocatalyst. Our work opens up ample opportunities of energy-related applications of single-layer CrPS4.

Transferable tight binding model for strained group IV and III-V heterostructures

NASA Astrophysics Data System (ADS)

Tan, Yaohua; Povolotskyi, Micheal; Kubis, Tillmann; Boykin, Timothy; Klimeck, Gerhard

Modern semiconductor devices have reached critical device dimensions in the range of several nanometers. For reliable prediction of device performance, it is critical to have a numerical efficient model that are transferable to material interfaces. In this work, we present an empirical tight binding (ETB) model with transferable parameters for strained IV and III-V group semiconductors. The ETB model is numerically highly efficient as it make use of an orthogonal sp3d5s* basis set with nearest neighbor inter-atomic interactions. The ETB parameters are generated from HSE06 hybrid functional calculations. Band structures of strained group IV and III-V materials by ETB model are in good agreement with corresponding HSE06 calculations. Furthermore, the ETB model is applied to strained superlattices which consist of group IV and III-V elements. The ETB model turns out to be transferable to nano-scale hetero-structure. The ETB band structures agree with the corresponding HSE06 results in the whole Brillouin zone. The ETB band gaps of superlattices with common cations or common anions have discrepancies within 0.05eV.

Reconfigurable exciton-plasmon interconversion for nanophotonic circuits

PubMed Central

Lee, Hyun Seok; Luong, Dinh Hoa; Kim, Min Su; Jin, Youngjo; Kim, Hyun; Yun, Seokjoon; Lee, Young Hee

2016-01-01

The recent challenges for improving the operation speed of nanoelectronics have motivated research on manipulating light in on-chip integrated circuits. Hybrid plasmonic waveguides with low-dimensional semiconductors, including quantum dots and quantum wells, are a promising platform for realizing sub-diffraction limited optical components. Meanwhile, two-dimensional transition metal dichalcogenides (TMDs) have received broad interest in optoelectronics owing to tightly bound excitons at room temperature, strong light-matter and exciton-plasmon interactions, available top-down wafer-scale integration, and band-gap tunability. Here, we demonstrate principal functionalities for on-chip optical communications via reconfigurable exciton-plasmon interconversions in ∼200-nm-diameter Ag-nanowires overlapping onto TMD transistors. By varying device configurations for each operation purpose, three active components for optical communications are realized: field-effect exciton transistors with a channel length of ∼32 μm, field-effect exciton multiplexers transmitting multiple signals through a single NW and electrical detectors of propagating plasmons with a high On/Off ratio of∼190. Our results illustrate the unique merits of two-dimensional semiconductors for constructing reconfigurable device architectures in integrated nanophotonic circuits. PMID:27892463

Work Function Engineering of Graphene

PubMed Central

Garg, Rajni; Dutta, Naba K.; Roy Choudhury, Namita

2014-01-01

Graphene is a two dimensional one atom thick allotrope of carbon that displays unusual crystal structure, electronic characteristics, charge transport behavior, optical clarity, physical & mechanical properties, thermal conductivity and much more that is yet to be discovered. Consequently, it has generated unprecedented excitement in the scientific community; and is of great interest to wide ranging industries including semiconductor, optoelectronics and printed electronics. Graphene is considered to be a next-generation conducting material with a remarkable band-gap structure, and has the potential to replace traditional electrode materials in optoelectronic devices. It has also been identified as one of the most promising materials for post-silicon electronics. For many such applications, modulation of the electrical and optical properties, together with tuning the band gap and the resulting work function of zero band gap graphene are critical in achieving the desired properties and outcome. In understanding the importance, a number of strategies including various functionalization, doping and hybridization have recently been identified and explored to successfully alter the work function of graphene. In this review we primarily highlight the different ways of surface modification, which have been used to specifically modify the band gap of graphene and its work function. This article focuses on the most recent perspectives, current trends and gives some indication of future challenges and possibilities. PMID:28344223

A simplified approach to the band gap correction of defect formation energies: Al, Ga, and In-doped ZnO

NASA Astrophysics Data System (ADS)

Saniz, R.; Xu, Y.; Matsubara, M.; Amini, M. N.; Dixit, H.; Lamoen, D.; Partoens, B.

2013-01-01

The calculation of defect levels in semiconductors within a density functional theory approach suffers greatly from the band gap problem. We propose a band gap correction scheme that is based on the separation of energy differences in electron addition and relaxation energies. We show that it can predict defect levels with a reasonable accuracy, particularly in the case of defects with conduction band character, and yet is simple and computationally economical. We apply this method to ZnO doped with group III elements (Al, Ga, In). As expected from experiment, the results indicate that Zn substitutional doping is preferred over interstitial doping in Al, Ga, and In-doped ZnO, under both zinc-rich and oxygen-rich conditions. Further, all three dopants act as shallow donors, with the +1 charge state having the most advantageous formation energy. Also, doping effects on the electronic structure of ZnO are sufficiently mild so as to affect little the fundamental band gap and lowest conduction bands dispersion, which secures their n-type transparent conducting behavior. A comparison with the extrapolation method based on LDA+U calculations and with the Heyd-Scuseria-Ernzerhof hybrid functional (HSE) shows the reliability of the proposed scheme in predicting the thermodynamic transition levels in shallow donor systems.

Work Function Engineering of Graphene.

PubMed

Garg, Rajni; Dutta, Naba K; Choudhury, Namita Roy

2014-04-03

Graphene is a two dimensional one atom thick allotrope of carbon that displays unusual crystal structure, electronic characteristics, charge transport behavior, optical clarity, physical & mechanical properties, thermal conductivity and much more that is yet to be discovered. Consequently, it has generated unprecedented excitement in the scientific community; and is of great interest to wide ranging industries including semiconductor, optoelectronics and printed electronics. Graphene is considered to be a next-generation conducting material with a remarkable band-gap structure, and has the potential to replace traditional electrode materials in optoelectronic devices. It has also been identified as one of the most promising materials for post-silicon electronics. For many such applications, modulation of the electrical and optical properties, together with tuning the band gap and the resulting work function of zero band gap graphene are critical in achieving the desired properties and outcome. In understanding the importance, a number of strategies including various functionalization, doping and hybridization have recently been identified and explored to successfully alter the work function of graphene. In this review we primarily highlight the different ways of surface modification, which have been used to specifically modify the band gap of graphene and its work function. This article focuses on the most recent perspectives, current trends and gives some indication of future challenges and possibilities.

A Quasi-Classical Model of the Hubbard Gap in Lightly Compensated Semiconductors

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

Poklonski, N. A.; Vyrko, S. A.; Kovalev, A. I.

2016-03-15

A quasi-classical method for calculating the narrowing of the Hubbard gap between the A{sup 0} and A{sup +} acceptor bands in a hole semiconductor or the D{sup 0} and D{sup –} donor bands in an electron semiconductor is suggested. This narrowing gives rise to the phenomenon of a semiconductor transition from the insulator to metal state with an increase in doping level. The major (doping) impurity can be in one of three charge states (–1, 0, or +1), while the compensating impurity can be in states (+1) or (–1). The impurity distribution over the crystal is assumed to be randommore » and the width of Hubbard bands (levels), to be much smaller than the gap between them. It is shown that narrowing of the Hubbard gap is due to the formation of electrically neutral acceptor (donor) states of the quasicontinuous band of allowed energies for holes (electrons) from excited states. This quasicontinuous band merges with the top of the valence band (v band) for acceptors or with the bottom of the conduction band (c band) for donors. In other words, the top of the v band for a p-type semiconductor or the bottom of the c band for an n-type semiconductor is shifted into the band gap. The value of this shift is determined by the maximum radius of the Bohr orbit of the excited state of an electrically neutral major impurity atom, which is no larger than half the average distance between nearest impurity atoms. As a result of the increasing dopant concentration, the both Hubbard energy levels become shallower and the gap between them narrows. Analytical formulas are derived to describe the thermally activated hopping transition of holes (electrons) between Hubbard bands. The calculated gap narrowing with increasing doping level, which manifests itself in a reduction in the activation energy ε{sub 2} is consistent with available experimental data for lightly compensated p-Si crystals doped with boron and n-Ge crystals doped with antimony.« less

Two-dimensional wide-band-gap nitride semiconductors: Single-layer 1 T -X N2 (X =S ,Se , and Te )

NASA Astrophysics Data System (ADS)

Lin, Jia-He; Zhang, Hong; Cheng, Xin-Lu; Miyamoto, Yoshiyuki

2016-11-01

Recently, the two-dimensional (2D) semiconductors arsenene and antimonene, with band gaps larger than 2.0 eV, have attracted tremendous interest, especially for potential applications in optoelectronic devices with a photoresponse in the blue and UV range. Motivated by this exciting discovery, types of highly stable wide-band-gap 2D nitride semiconductors were theoretically designed. We propose single-layer 1 T -X N2 (X =S , Se, and Te) via first-principles simulations. We compute 1 T -X N2 (X =S , Se, and Te) with indirect band gaps of 2.825, 2.351, and 2.336 eV, respectively. By applying biaxial strain, they are able to induce the transition from a wide-band-gap semiconductor to a metal, and the range of absorption spectra of 1 T -X N2 (X =S , Se, and Te) obviously extend from the ultraviolet region to the blue-purple light region. With an underlying graphene, we find that 1 T -X N2 can completely shield the light absorption of graphene in the range of 1-1.6 eV. Our research paves the way for optoelectronic devices working under blue or UV light, and mechanical sensors based on these 2D crystals.

Interface Energetics and Chemical Doping of Organic Electronic Materials

NASA Astrophysics Data System (ADS)

Kahn, Antoine

2014-03-01

The energetics of organic semiconductors and their interfaces are central to the performance of organic thin film devices. The relative positions of charge transport states across the many interfaces of multi-layer OLEDs, OPV cells and OFETs determine in great part the efficiency and lifetime of these devices. New experiments are presented here, that look in detail at the position of these transport states and associated gap states and electronic traps that tail into the energy gap of organic molecular (e.g. pentacene) or polymer (P3HT, PBDTTT-C) semiconductors, and which directly affect carrier mobility in these materials. Disorder, sometime caused by simple exposure to an inert gas, impurities and defects are at the origin of these electronic gap states. Recent efforts in chemical doping in organic semiconductors aimed at mitigating the impact of electronic gap states are described. An overview of the reducing or oxidizing power of several n- and p-type dopants for vacuum- or solution-processed films, and their effect on the electronic structure and conductivity of both vacuum- and solution-processed organic semiconductor films is given. Finally, the filling (compensation) of active gap states via doping is investigated on the electron-transport materials C60 and P(NDI2OD-T2) , and the hole-transport polymer PBDTTT-C.

Semiconducting tin and lead iodide perovskites with organic cations: phase transitions, high mobilities, and near-infrared photoluminescent properties.

PubMed

Stoumpos, Constantinos C; Malliakas, Christos D; Kanatzidis, Mercouri G

2013-08-05

A broad organic-inorganic series of hybrid metal iodide perovskites with the general formulation AMI3, where A is the methylammonium (CH3NH3(+)) or formamidinium (HC(NH2)2(+)) cation and M is Sn (1 and 2) or Pb (3 and 4) are reported. The compounds have been prepared through a variety of synthetic approaches, and the nature of the resulting materials is discussed in terms of their thermal stability and optical and electronic properties. We find that the chemical and physical properties of these materials strongly depend on the preparation method. Single crystal X-ray diffraction analysis of 1-4 classifies the compounds in the perovskite structural family. Structural phase transitions were observed and investigated by temperature-dependent single crystal X-ray diffraction in the 100-400 K range. The charge transport properties of the materials are discussed in conjunction with diffuse reflectance studies in the mid-IR region that display characteristic absorption features. Temperature-dependent studies show a strong dependence of the resistivity as a function of the crystal structure. Optical absorption measurements indicate that 1-4 behave as direct-gap semiconductors with energy band gaps distributed in the range of 1.25-1.75 eV. The compounds exhibit an intense near-IR photoluminescence (PL) emission in the 700-1000 nm range (1.1-1.7 eV) at room temperature. We show that solid solutions between the Sn and Pb compounds are readily accessible throughout the composition range. The optical properties such as energy band gap, emission intensity, and wavelength can be readily controlled as we show for the isostructural series of solid solutions CH3NH3Sn(1-x)Pb(x)I3 (5). The charge transport type in these materials was characterized by Seebeck coefficient and Hall-effect measurements. The compounds behave as p- or n-type semiconductors depending on the preparation method. The samples with the lowest carrier concentration are prepared from solution and are n-type; p-type samples can be obtained through solid state reactions exposed in air in a controllable manner. In the case of Sn compounds, there is a facile tendency toward oxidation which causes the materials to be doped with Sn(4+) and thus behave as p-type semiconductors displaying metal-like conductivity. The compounds appear to possess very high estimated electron and hole mobilities that exceed 2000 cm(2)/(V s) and 300 cm(2)/(V s), respectively, as shown in the case of CH3NH3SnI3 (1). We also compare the properties of the title hybrid materials with those of the "all-inorganic" CsSnI3 and CsPbI3 prepared using identical synthetic methods.

Graphene-based half-metal and spin-semiconductor for spintronic applications.

PubMed

Qi, Jingshan; Chen, Xiaofang; Hu, Kaige; Feng, Ji

2016-03-31

In this letter we propose a strategy to make graphene become a half-metal or spin-semiconductor by combining the magnetic proximity effects and sublattice symmetry breaking in graphone/graphene and graphone/graphene/BN heterostructures. Exchange interactions lift the spin degeneracy and sublattice symmetry breaking opens a band gap in graphene. More interestingly, the gap opening depends on the spin direction and the competition between the sublattice asymmetry and exchange field determines the system is a half-metal or a spin-semiconductor. By first-principles calculations and a low-energy effective model analysis, we elucidate the underlying physical mechanism of spin-dependent gap opening and spin degeneracy splitting. This offers an alternative practical platform for graphene-based spintronics.

Voltage-matched, monolithic, multi-band-gap devices

DOEpatents

Wanlass, Mark W.; Mascarenhas, Angelo

2006-08-22

Monolithic, tandem, photonic cells include at least a first semiconductor layer and a second semiconductor layer, wherein each semiconductor layer includes an n-type region, a p-type region, and a given band-gap energy. Formed within each semiconductor layer is a sting of electrically connected photonic sub-cells. By carefully selecting the numbers of photonic sub-cells in the first and second layer photonic sub-cell string(s), and by carefully selecting the manner in which the sub-cells in a first and second layer photonic sub-cell string(s) are electrically connected, each of the first and second layer sub-cell strings may be made to achieve one or more substantially identical electrical characteristics.

Voltage-Matched, Monolithic, Multi-Band-Gap Devices

DOEpatents

Wanlass, M. W.; Mascarenhas, A.

2006-08-22

Monolithic, tandem, photonic cells include at least a first semiconductor layer and a second semiconductor layer, wherein each semiconductor layer includes an n-type region, a p-type region, and a given band-gap energy. Formed within each semiconductor layer is a string of electrically connected photonic sub-cells. By carefully selecting the numbers of photonic sub-cells in the first and second layer photonic sub-cell string(s), and by carefully selecting the manner in which the sub-cells in a first and second layer photonic sub-cell string(s) are electrically connected, each of the first and second layer sub-cell strings may be made to achieve one or more substantially identical electrical characteristics.

Field-Induced-Gap Infrared Detectors

NASA Technical Reports Server (NTRS)

Elliott, C. Thomas

1990-01-01

Semimetals become semiconductors under applied magnetic fields. New detectors require less cooling equipment because they operate at temperatures higher than liquid-helium temperatures required by extrinsic-semiconductor detectors. Magnetic fields for detectors provided by electromagnets based on recently-discovered high-transition-temperature superconducting materials. Detector material has to be semiconductor, in which photon absorbed by exciting electron/hole pair across gap Eg of forbidden energies between valence and conduction energy bands. Magnetic- and compositional-tuning effects combined to obtain two-absorber detector having narrow passband. By variation of applied magnetic field, passband swept through spectrum of interest.

Semiconductor sensors

NASA Technical Reports Server (NTRS)

Gatos, Harry C. (Inventor); Lagowski, Jacek (Inventor)

1977-01-01

A semiconductor sensor adapted to detect with a high degree of sensitivity small magnitudes of a mechanical force, presence of traces of a gas or light. The sensor includes a high energy gap (i.e., .about. 1.0 electron volts) semiconductor wafer. Mechanical force is measured by employing a non-centrosymmetric material for the semiconductor. Distortion of the semiconductor by the force creates a contact potential difference (cpd) at the semiconductor surface, and this cpd is determined to give a measure of the force. When such a semiconductor is subjected to illumination with an energy less than the energy gap of the semiconductors, such illumination also creates a cpd at the surface. Detection of this cpd is employed to sense the illumination itself or, in a variation of the system, to detect a gas. When either a gas or light is to be detected and a crystal of a non-centrosymmetric material is employed, the presence of gas or light, in appropriate circumstances, results in a strain within the crystal which distorts the same and the distortion provides a mechanism for qualitative and quantitative evaluation of the gas or the light, as the case may be.

Survey Analysis of Materials Processing Experiments Aboard STS-47: Spacelab J

NASA Technical Reports Server (NTRS)

Sharpe, R. J.; Wright, M. D.

2009-01-01

This Technical Memorandum (TM) is a survey outline of materials processing experiments aboard Space Shuttle Mission STS-47: Spacelab J, a joint venture between NASA and the National Space Development Agency of Japan. The mission explored materials processing experiments including electronics and crystal growth materials, metals and alloys, glasses and ceramics, and fluids. Experiments covered include Growth of Silicone Spherical Crystals and Surface Oxidation, Growth Experiment of Narrow Band-Gap Semiconductor Lead-Tin-Tellurium Crystals in Space, Study on Solidification of Immiscible Alloys, Fabrication of Very-Low-Density, High-Stiffness Carbon Fiber/Aluminum Hybridized Composites, High Temperature Behavior of Glass, and Study of Bubble Behavior. The TM underscores the historical significance of these experiments in the context of materials processing in space.

Controllably Inducing and Modeling Optical Response from Graphene Oxide

NASA Astrophysics Data System (ADS)

Lombardo, Nicholas; Naumov, Anton

Graphene, a novel 2-dimensional sp2-hybridized allotrope of Carbon, has unique electrical and mechanical properties. While it is naturally a highly conductive zero band gap semiconductor, graphene does not exhibit optical emission. It has been shown that functionalization with oxygen-containing groups elicits an opening of band gap in graphene. In this work, we aim to induce an optical response in graphene via controlled oxidation, and then explore potential origins of its photoluminescence through mathematical modeling. We employ timed ozone treatment of initially non-fluorescent reduced graphene oxide (RGO) to produce graphene oxide (GO) with specific optical properties. Oxidized material exhibits substantial changes in the absorption spectra and a broad photoluminescence feature, centered at 532 nm, which suggests the appearance of a band gap. We then explore a number of possible mechanisms for the origin of GO photoluminescence via PM3 and ab initio calculations on a functionalized single sheet of graphene. By adjusting modeling parameters to fit experimentally obtained optical transition energies we estimate the size of the sp2 graphitic regions in GO and the arrangement of functional groups that could be responsible for the observed emission.

Electromagnetic Properties Analysis on Hybrid-driven System of Electromagnetic Motor

NASA Astrophysics Data System (ADS)

Zhao, Jingbo; Han, Bingyuan; Bei, Shaoyi

2018-01-01

The hybrid-driven system made of permanent-and electromagnets applied in the electromagnetic motor was analyzed, equivalent magnetic circuit was used to establish the mathematical models of hybrid-driven system, based on the models of hybrid-driven system, the air gap flux, air-gap magnetic flux density, electromagnetic force was proposed. Taking the air-gap magnetic flux density and electromagnetic force as main research object, the hybrid-driven system was researched. Electromagnetic properties of hybrid-driven system with different working current modes is studied preliminary. The results shown that analysis based on hybrid-driven system can improve the air-gap magnetic flux density and electromagnetic force more effectively and can also guarantee the output stability, the effectiveness and feasibility of the hybrid-driven system are verified, which proved theoretical basis for the design of hybrid-driven system.

Experimental observation of Fano effect in Ag nanoparticle-CdTe quantum dot hybrid system

NASA Astrophysics Data System (ADS)

Gurung, Sabina; Jayabalan, J.; Singh, Asha; Khan, Salahuddin; Chari, Rama

2018-04-01

We have experimentally measured the optical properties of Ag nanoparticle-CdTe quantum dot hybrid system and compared it with that of bare CdTe quantum dot colloid. It has been shown that the photoluminescence line shape of CdTe quantum dots becomes asymmetric in presence of Ag nanoparticles. The observed changes in the PL spectrum closely match the expected changes in the line shape due to Fano interaction between discrete level and continuum levels. Our experiment shows that a very small fraction of metal nanoparticles in the metal-semiconductor hybrid is sufficient to induce such changes in line shape which is in contrary to the earlier reported theoretical prediction on metal-semiconductor hybrid.

Method of fabricating n-type and p-type microcrystalline semiconductor alloy material including band gap widening elements

DOEpatents

Guha, Subhendu; Ovshinsky, Stanford R.

1990-02-02

A method of fabricating doped microcrystalline semiconductor alloy material which includes a band gap widening element through a glow discharge deposition process by subjecting a precursor mixture which includes a diluent gas to an a.c. glow discharge in the absence of a magnetic field of sufficient strength to induce electron cyclotron resonance.

Energy Impacts of Wide Band Gap Semiconductors in U.S. Light-Duty Electric Vehicle Fleet

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

Warren, Joshua A.; Riddle, Matthew E.; Graziano, Diane J.

2015-08-12

Silicon carbide and gallium nitride, two leading wide band gap semiconductors with significant potential in electric vehicle power electronics, are examined from a life cycle energy perspective and compared with incumbent silicon in U.S. light-duty electric vehicle fleet. Cradle-to-gate, silicon carbide is estimated to require more than twice the energy as silicon. However, the magnitude of vehicle use phase fuel savings potential is comparatively several orders of magnitude higher than the marginal increase in cradle-to-gate energy. Gallium nitride cradle-to-gate energy requirements are estimated to be similar to silicon, with use phase savings potential similar to or exceeding that of siliconmore » carbide. Potential energy reductions in the United States vehicle fleet are examined through several scenarios that consider the market adoption potential of electric vehicles themselves, as well as the market adoption potential of wide band gap semiconductors in electric vehicles. For the 2015–2050 time frame, cumulative energy savings associated with the deployment of wide band gap semiconductors are estimated to range from 2–20 billion GJ depending on market adoption dynamics.« less

Quantized conductance doubling and hard gap in a two-dimensional semiconductor-superconductor heterostructure.

PubMed

Kjaergaard, M; Nichele, F; Suominen, H J; Nowak, M P; Wimmer, M; Akhmerov, A R; Folk, J A; Flensberg, K; Shabani, J; Palmstrøm, C J; Marcus, C M

2016-09-29

Coupling a two-dimensional (2D) semiconductor heterostructure to a superconductor opens new research and technology opportunities, including fundamental problems in mesoscopic superconductivity, scalable superconducting electronics, and new topological states of matter. One route towards topological matter is by coupling a 2D electron gas with strong spin-orbit interaction to an s-wave superconductor. Previous efforts along these lines have been adversely affected by interface disorder and unstable gating. Here we show measurements on a gateable InGaAs/InAs 2DEG with patterned epitaxial Al, yielding devices with atomically pristine interfaces between semiconductor and superconductor. Using surface gates to form a quantum point contact (QPC), we find a hard superconducting gap in the tunnelling regime. When the QPC is in the open regime, we observe a first conductance plateau at 4e 2 /h, consistent with theory. The hard-gap semiconductor-superconductor system demonstrated here is amenable to top-down processing and provides a new avenue towards low-dissipation electronics and topological quantum systems.

Surface hole gas enabled transparent deep ultraviolet light-emitting diode

NASA Astrophysics Data System (ADS)

Zhang, Jianping; Gao, Ying; Zhou, Ling; Gil, Young-Un; Kim, Kyoung-Min

2018-07-01

The inherent deep-level nature of acceptors in wide-band-gap semiconductors makes p-ohmic contact formation and hole supply difficult, impeding progress for short-wavelength optoelectronics and high-power high-temperature bipolar electronics. We provide a general solution by demonstrating an ultrathin rather than a bulk wide-band-gap semiconductor to be a successful hole supplier and ohmic contact layer. Free holes in this ultrathin semiconductor are assisted to activate from deep acceptors and swept to surface to form hole gases by a large electric field, which can be provided by engineered spontaneous and piezoelectric polarizations. Experimentally, a 6 nm thick AlN layer with surface hole gas had formed p-ohmic contact to metals and provided sufficient hole injection to a 280 nm light-emitting diode, demonstrating a record electrical-optical conversion efficiency exceeding 8.5% at 20 mA (55 A cm‑2). Our approach of forming p-type wide-band-gap semiconductor ohmic contact is critical to realizing high-efficiency ultraviolet optoelectronic devices.

Photoelectrochemical cell including Ga(Sb.sub.x)N.sub.1-x semiconductor electrode

DOEpatents

Menon, Madhu; Sheetz, Michael; Sunkara, Mahendra Kumar; Pendyala, Chandrashekhar; Sunkara, Swathi; Jasinski, Jacek B.

2017-09-05

The composition of matter comprising Ga(Sb.sub.x)N.sub.1-x where x=0.01 to 0.06 is characterized by a band gap between 2.4 and 1.7 eV. A semiconductor device includes a semiconductor layer of that composition. A photoelectric cell includes that semiconductor device.

A new class of tunable hypersonic phononic crystals based on polymer-tethered colloids.

PubMed

Alonso-Redondo, E; Schmitt, M; Urbach, Z; Hui, C M; Sainidou, R; Rembert, P; Matyjaszewski, K; Bockstaller, M R; Fytas, G

2015-09-22

The design and engineering of hybrid materials exhibiting tailored phononic band gaps are fundamentally relevant to innovative material technologies in areas ranging from acoustics to thermo-optic devices. Phononic hybridization gaps, originating from the anti-crossing between local resonant and propagating modes, have attracted particular interest because of their relative robustness to structural disorder and the associated benefit to 'manufacturability'. Although hybridization gap materials are well known, their economic fabrication and efficient control of the gap frequency have remained elusive because of the limited property variability and expensive fabrication methodologies. Here we report a new strategy to realize hybridization gap materials by harnessing the 'anisotropic elasticity' across the particle-polymer interface in densely polymer-tethered colloidal particles. Theoretical and Brillouin scattering analysis confirm both the robustness to disorder and the tunability of the resulting hybridization gap and provide guidelines for the economic synthesis of new materials with deliberately controlled gap position and width frequencies.

Solid state radiative heat pump

DOEpatents

Berdahl, P.H.

1984-09-28

A solid state radiative heat pump operable at room temperature (300 K) utilizes a semiconductor having a gap energy in the range of 0.03-0.25 eV and operated reversibly to produce an excess or deficit of change carriers as compared equilibrium. In one form of the invention an infrared semiconductor photodiode is used, with forward or reverse bias, to emit an excess or deficit of infrared radiation. In another form of the invention, a homogenous semiconductor is subjected to orthogonal magnetic and electric fields to emit an excess or deficit of infrared radiation. Three methods of enhancing transmission of radiation the active surface of the semiconductor are disclosed. In one method, an anti-refection layer is coated into the active surface of the semiconductor, the anti-reflection layer having an index of refraction equal to the square root of that of the semiconductor. In the second method, a passive layer is speaced trom the active surface of the semiconductor by a submicron vacuum gap, the passive layer having an index of refractive equal to that of the semiconductor. In the third method, a coupler with a paraboloid reflecting surface surface is in contact with the active surface of the semiconductor, the coupler having an index of refraction about the same as that of the semiconductor.

Integrated Multi-Color Light Emitting Device Made with Hybrid Crystal Structure

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor)

2017-01-01

An integrated hybrid crystal Light Emitting Diode ("LED") display device that may emit red, green, and blue colors on a single wafer. The various embodiments may provide double-sided hetero crystal growth with hexagonal wurtzite III-Nitride compound semiconductor on one side of (0001) c-plane sapphire media and cubic zinc-blended III-V or II-VI compound semiconductor on the opposite side of c-plane sapphire media. The c-plane sapphire media may be a bulk single crystalline c-plane sapphire wafer, a thin free standing c-plane sapphire layer, or crack-and-bonded c-plane sapphire layer on any substrate. The bandgap energies and lattice constants of the compound semiconductor alloys may be changed by mixing different amounts of ingredients of the same group into the compound semiconductor. The bandgap energy and lattice constant may be engineered by changing the alloy composition within the cubic group IV, group III-V, and group II-VI semiconductors and within the hexagonal III-Nitrides.

Integrated Multi-Color Light Emitting Device Made with Hybrid Crystal Structure

NASA Technical Reports Server (NTRS)

Park, Yeonjoon (Inventor); Choi, Sang Hyouk (Inventor)

2016-01-01

An integrated hybrid crystal Light Emitting Diode ("LED") display device that may emit red, green, and blue colors on a single wafer. The various embodiments may provide double-sided hetero crystal growth with hexagonal wurtzite III-Nitride compound semiconductor on one side of (0001) c-plane sapphire media and cubic zinc-blended III-V or II-VI compound semiconductor on the opposite side of c-plane sapphire media. The c-plane sapphire media may be a bulk single crystalline c-plane sapphire wafer, a thin free standing c-plane sapphire layer, or crack-and-bonded c-plane sapphire layer on any substrate. The bandgap energies and lattice constants of the compound semiconductor alloys may be changed by mixing different amounts of ingredients of the same group into the compound semiconductor. The bandgap energy and lattice constant may be engineered by changing the alloy composition within the cubic group IV, group III-V, and group II-VI semiconductors and within the hexagonal III-Nitrides.

Field induced gap infrared detector

NASA Technical Reports Server (NTRS)

Elliott, C. Thomas (Inventor)

1990-01-01

A tunable infrared detector which employs a vanishing band gap semimetal material provided with an induced band gap by a magnetic field to allow intrinsic semiconductor type infrared detection capabilities is disclosed. The semimetal material may thus operate as a semiconductor type detector with a wavelength sensitivity corresponding to the induced band gap in a preferred embodiment of a diode structure. Preferred semimetal materials include Hg(1-x)Cd(x)Te, x is less than 0.15, HgCdSe, BiSb, alpha-Sn, HgMgTe, HgMnTe, HgZnTe, HgMnSe, HgMgSe, and HgZnSe. The magnetic field induces a band gap in the semimetal material proportional to the strength of the magnetic field allowing tunable detection cutoff wavelengths. For an applied magnetic field from 5 to 10 tesla, the wavelength detection cutoff will be in the range of 20 to 50 micrometers for Hg(1-x)Cd(x)Te alloys with x about 0.15. A similar approach may also be employed to generate infrared energy in a desired band gap and then operating the structure in a light emitting diode or semiconductor laser type of configuration.

Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN

NASA Astrophysics Data System (ADS)

Lewis, D. K.; Matsubara, M.; Bellotti, E.; Sharifzadeh, S.

2017-12-01

Defects in semiconductors can play a vital role in the performance of electronic devices, with native defects often dominating the electronic properties of the semiconductor. Understanding the relationship between structural defects and electronic function will be central to the design of new high-performance materials. In particular, it is necessary to quantitatively understand the energy and lifetime of electronic states associated with the defect. Here, we apply first-principles density functional theory (DFT) and many-body perturbation theory within the GW approximation to understand the nature and energy of the defect states associated with a charged nitrogen vacancy on the electronic properties of gallium nitride (GaN), as a model of a well-studied and important wide gap semiconductor grown with defects. We systematically investigate the sources of error associated with the GW approximation and the role of the underlying atomic structure on the predicted defect state energies. Additionally, analysis of the computed electronic density of states (DOS) reveals that there is one occupied defect state 0.2 eV below the valence band maximum and three unoccupied defect states at energy of 0.2-0.4 eV above the conduction band minimum, suggesting that this defect in the +1 charge state will not behave as a carrier trap. Furthermore, we compare the character and energy of the defect state obtained from GW and DFT using the HSE approximate density functional and find excellent agreement. This systematic study provides a more complete understanding of how to obtain quantitative defect energy states in bulk semiconductors.

Photocatalytic oxidation of organic compounds in a hybrid system composed of a molecular catalyst and visible light-absorbing semiconductor.

PubMed

Zhou, Xu; Li, Fei; Li, Xiaona; Li, Hua; Wang, Yong; Sun, Licheng

2015-01-14

Photocatalytic oxidation of organic compounds proceeded efficiently in a hybrid system with ruthenium aqua complexes as catalysts, BiVO4 as a light absorber, [Co(NH3)5Cl](2+) as a sacrificial electron acceptor and water as an oxygen source. The photogenerated holes in the semiconductor are used to oxidize molecular catalysts into the high-valent Ru(IV)=O intermediates for 2e(-) oxidation.

Tailoring light-matter coupling in semiconductor and hybrid-plasmonic nanowires

PubMed Central

Piccione, Brian; Aspetti, Carlos O.; Cho, Chang-Hee; Agarwal, Ritesh

2014-01-01

Understanding interactions between light and matter is central to many fields, providing invaluable insights into the nature of matter. In its own right, a greater understanding of light-matter coupling has allowed for the creation of tailored applications, resulting in a variety of devices such as lasers, switches, sensors, modulators, and detectors. Reduction of optical mode volume is crucial to enhancing light-matter coupling strength, and among solid-state systems, self-assembled semiconductor and hybrid-plasmonic nanowires are amenable to creation of highly-confined optical modes. Following development of unique spectroscopic techniques designed for the nanowire morphology, carefully engineered semiconductor nanowire cavities have recently been tailored to enhance light-matter coupling strength in a manner previously seen in optical microcavities. Much smaller mode volumes in tailored hybrid-plasmonic nanowires have recently allowed for similar breakthroughs, resulting in sub-picosecond excited-state lifetimes and exceptionally high radiative rate enhancement. Here, we review literature on light-matter interactions in semiconductor and hybrid-plasmonic monolithic nanowire optical cavities to highlight recent progress made in tailoring light-matter coupling strengths. Beginning with a discussion of relevant concepts from optical physics, we will discuss how our knowledge of light-matter coupling has evolved with our ability to produce ever-shrinking optical mode volumes, shifting focus from bulk materials to optical microcavities, before moving on to recent results obtained from semiconducting nanowires. PMID:25093385

Organic-Inorganic Composites of Semiconductor Nanocrystals for Efficient Excitonics.

PubMed

Guzelturk, Burak; Demir, Hilmi Volkan

2015-06-18

Nanocomposites of colloidal semiconductor nanocrystals integrated into conjugated polymers are the key to soft-material hybrid optoelectronics, combining advantages of both plastics and particles. Synergic combination of the favorable properties in the hybrids of colloidal nanocrystals and conjugated polymers offers enhanced performance and new functionalities in light-generation and light-harvesting applications, where controlling and mastering the excitonic interactions at the nanoscale are essential. In this Perspective, we highlight and critically consider the excitonic interactions in the organic-inorganic nanocomposites to achieve highly efficient exciton transfer through rational design of the nanocomposites. The use of strong excitonic interactions in optoelectronic devices can trigger efficiency breakthroughs in hybrid optoelectronics.

Zero-gap semiconductor to excitonic insulator transition in Ta2NiSe5

PubMed Central

Lu, Y. F.; Kono, H.; Larkin, T. I.; Rost, A. W.; Takayama, T.; Boris, A. V.; Keimer, B.; Takagi, H.

2017-01-01

The excitonic insulator is a long conjectured correlated electron phase of narrow-gap semiconductors and semimetals, driven by weakly screened electron–hole interactions. Having been proposed more than 50 years ago, conclusive experimental evidence for its existence remains elusive. Ta2NiSe5 is a narrow-gap semiconductor with a small one-electron bandgap EG of <50 meV. Below TC=326 K, a putative excitonic insulator is stabilized. Here we report an optical excitation gap Eop ∼0.16 eV below TC comparable to the estimated exciton binding energy EB. Specific heat measurements show the entropy associated with the transition being consistent with a primarily electronic origin. To further explore this physics, we map the TC–EG phase diagram tuning EG via chemical and physical pressure. The dome-like behaviour around EG∼0 combined with our transport, thermodynamic and optical results are fully consistent with an excitonic insulator phase in Ta2NiSe5. PMID:28205553

Hybrid organic/inorganic position-sensitive detectors based on PEDOT:PSS/n-Si

NASA Astrophysics Data System (ADS)

Javadi, Mohammad; Gholami, Mahdiyeh; Torbatiyan, Hadis; Abdi, Yaser

2018-03-01

Various configurations like p-n junctions, metal-semiconductor Schottky barriers, and metal-oxide-semiconductor structures have been widely used in position-sensitive detectors. In this report, we propose a PEDOT:PSS/n-Si heterojunction as a hybrid organic/inorganic configuration for position-sensitive detectors. The influence of the thickness of the PEDOT:PSS layer, the wavelength of incident light, and the intensity of illumination on the device performance are investigated. The hybrid PSD exhibits very high sensitivity (>100 mV/mm), excellent nonlinearity (<3%), and a response correlation coefficient (>0.995) with a response time of <4 ms to the inhomogeneous IR illumination. The presented hybrid configuration also benefits from a straightforward low-temperature fabrication process. These advantages of the PEDOT:PSS/n-Si heterojunction are very promising for developing a new class of position-sensitive detectors based on the hybrid organic/inorganic junctions.

Controlled Photocatalytic Synthesis of Core–Shell SiC/Polyaniline Hybrid Nanostructures

PubMed Central

Kormányos, Attila; Endrődi, Balázs; Ondok, Róbert; Sápi, András; Janáky, Csaba

2016-01-01

Hybrid materials of electrically conducting polymers and inorganic semiconductors form an exciting class of functional materials. To fully exploit the potential synergies of the hybrid formation, however, sophisticated synthetic methods are required that allow for the fine-tuning of the nanoscale structure of the organic/inorganic interface. Here we present the photocatalytic deposition of a conducting polymer (polyaniline) on the surface of silicon carbide (SiC) nanoparticles. The polymerization is facilitated on the SiC surface, via the oxidation of the monomer molecules by ultraviolet-visible (UV-vis) light irradiation through the photogenerated holes. The synthesized core–shell nanostructures were characterized by UV-vis, Raman, and Fourier Transformed Infrared (FT-IR) Spectroscopy, thermogravimetric analysis, transmission and scanning electron microscopy, and electrochemical methods. It was found that the composition of the hybrids can be varied by simply changing the irradiation time. In addition, we proved the crucial importance of the irradiation wavelength in forming conductive polyaniline, instead of its overoxidized, insulating counterpart. Overall, we conclude that photocatalytic deposition is a promising and versatile approach for the synthesis of conducting polymers with controlled properties on semiconductor surfaces. The presented findings may trigger further studies using photocatalysis as a synthetic strategy to obtain nanoscale hybrid architectures of different semiconductors. PMID:28773325

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.

Cascaded all-optical operations in a hybrid integrated 80-Gb/s logic circuit.

PubMed

LeGrange, J D; Dinu, M; Sochor, T; Bollond, P; Kasper, A; Cabot, S; Johnson, G S; Kang, I; Grant, A; Kay, J; Jaques, J

2014-06-02

We demonstrate logic functionalities in a high-speed all-optical logic circuit based on differential Mach-Zehnder interferometers with semiconductor optical amplifiers as the nonlinear optical elements. The circuit, implemented by hybrid integration of the semiconductor optical amplifiers on a planar lightwave circuit platform fabricated in silica glass, can be flexibly configured to realize a variety of Boolean logic gates. We present both simulations and experimental demonstrations of cascaded all-optical operations for 80-Gb/s on-off keyed data.

A new class of tunable hypersonic phononic crystals based on polymer-tethered colloids

PubMed Central

Alonso-Redondo, E.; Schmitt, M.; Urbach, Z.; Hui, C. M.; Sainidou, R.; Rembert, P.; Matyjaszewski, K.; Bockstaller, M. R.; Fytas, G.

2015-01-01

The design and engineering of hybrid materials exhibiting tailored phononic band gaps are fundamentally relevant to innovative material technologies in areas ranging from acoustics to thermo-optic devices. Phononic hybridization gaps, originating from the anti-crossing between local resonant and propagating modes, have attracted particular interest because of their relative robustness to structural disorder and the associated benefit to ‘manufacturability'. Although hybridization gap materials are well known, their economic fabrication and efficient control of the gap frequency have remained elusive because of the limited property variability and expensive fabrication methodologies. Here we report a new strategy to realize hybridization gap materials by harnessing the ‘anisotropic elasticity' across the particle–polymer interface in densely polymer-tethered colloidal particles. Theoretical and Brillouin scattering analysis confirm both the robustness to disorder and the tunability of the resulting hybridization gap and provide guidelines for the economic synthesis of new materials with deliberately controlled gap position and width frequencies. PMID:26390851

Crystal Growth and Characterization of the Narrow-Band-Gap Semiconductors OsPn 2 (Pn = P, As, Sb)

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

Bugaris, Daniel E.; Malliakas, Christos D.; Shoemaker, Daniel P.

2014-09-15

Using metal fluxes, crystals of the binary osmium dipnictides OsPn(2) (Pn = P, As, Sb) have been grown for the first time. Single-crystal X-ray diffraction confirms that these compounds crystallize in the marcasite structure type with orthorhombic space group Pnnm. The structure is a three-dimensional framework of corner- and edge-sharing OsPn(6) octahedra, as well as [Pn(2)(-4)] anions. Raman spectroscopy shows the presence of PP single bonds, consistent with the presence of [Pn(2)(-4)] anions and formally Os4+ cations. Optical-band-gap and high-temperature electrical resistivity measurements indicate that these materials are narrow-band-gap semiconductors. The experimentally determined Seebeck coefficients reveal that nominally undoped OsP2more » and OsSb2 are n-type semiconductors, whereas OsAs2 is p-type. Electronic band structure using density functional theory calculations shows that these compounds are indirect narrow-band-gap semiconductors. The bonding p orbitals associated with the Pn(2) dimer are below the Fermi energy, and the corresponding antibonding states are above, consistent with a PnPn single bond. Thermopower calculations using Boltzmann transport theory and constant relaxation time approximation show that these materials are potentially good thermoelectrics, in agreement with experiment.« less

Different Variations of Néel Temperature TN and Kondo Temperature TK in the Alloy System Ce(Ru1-xOsx)2Al10 under Uniaxial Pressure

NASA Astrophysics Data System (ADS)

Takeuchi, Takashi; Hayashi, Kyosuke; Umeo, Kazunori; Takabatake, Toshiro

2018-05-01

We report magnetic, transport, and specific-heat measurements for single crystals of the antiferromagnetic (AFM) Kondo semiconductor alloy series Ce(Ru1-xOsx)2Al10 (0 ≤ x ≤ 1), which crystallize into an orthorhombic structure. The specific-heat and resistivity data show that the isoelectronic substitution does not damage the hybridization gap or the AFM transition. The Kondo temperature TK increases linearly with x, whereas the Néel temperature TN exhibits a maximum value of 29.2 K for x = 0.71. Under increasing uniaxial pressure P || a, TN increases for x = 0 but decreases for x = 1, while TK increases in the entire range of x. Under P || b, in contrast, TN increases steadily in the whole range of x while TK remains unchanged for each x. The strongly anisotropic change in TN indicates the presence of another mechanism to enhance TN in this system in addition to the anisotropic hybridization of the 4f state with conduction bands.

The effects of electronic impurities and electron-hole recombination dynamics on large-grain organic-inorganic perovskite photovoltaic efficiencies

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

Blancon, Jean-Christophe Robert; Nie, Wanyi; Neukirch, Amanda J.

2016-04-27

Hybrid organic-inorganic perovskites have attracted considerable attention after promising developments in energy harvesting and other optoelectronic applications. However, further optimization will require a deeper understanding of the intrinsic photophysics of materials with relevant structural characteristics. Here, the dynamics of photoexcited charge carriers in large-area grain organic-inorganic perovskite thin films is investigated via confocal time-resolved photoluminescence spectroscopy. It is found that the bimolecular recombination of free charges is the dominant decay mechanism at excitation densities relevant for photovoltaic applications. Bimolecular coefficients are found to be on the order of 10 –9 cm 3 s –1, comparable to typical direct-gap semiconductors, yetmore » significantly smaller than theoretically expected. It is also demonstrated that there is no degradation in carrier transport in these thin films due to electronic impurities. Here, suppressed electron–hole recombination and transport that is not limited by deep level defects provide a microscopic model for the superior performance of large-area grain hybrid perovskites for photovoltaic applications.« less

Coherent quantum transport in hybrid Nb-InGaAs-Nb Josephson junctions

NASA Astrophysics Data System (ADS)

Delfanazari, Kaveh; Puddy, R.; Ma, P.; Cao, M.; Yi, T.; Gul, Y.; Farrer, I.; Ritchie, D.; Joyce, H.; Kelly, M.; Smith, C.

Because of the recently reported detection of Majorana fermions states at the superconductor-semiconductor (S-Sm) interface in InAs nanowire devices, the study of hybrid structures has received renewed interest. In this paper we present experimental results on proximity induced superconductivity in a high-mobility two-dimensional electron gas in InGaAs heterostructures. Eight symmetric S-Sm-S Josephson junctions were fabricated on a single InGaAs chip and each junction was measured individually using a lock-in measurement technique. The superconducting electrodes were made of Niobium (Nb). The measurements were carried out in a dilution fridge with a base temperature of 40 mK, and the quantum transport of junctions were measured below 800 mK. Owing to Andreev reflections at the S-Sm interfaces, the differential resistance (dV/dI) versus V curve shows the well-known subharmonic energy gap structure (SGS) at V = 2ΔNb/ne. The SGS features suppressed significantly with increasing temperature and magnetic field, leading to a shift of the SGSs toward zero bias. Our result paves the way for development of highly transparent hybrid S-Sm-S junctions and coherent circuits for quantum devices capable of performing quantum logic and processing functions.

Performance analysis of boron nitride embedded armchair graphene nanoribbon metal–oxide–semiconductor field effect transistor with Stone Wales defects

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

Chanana, Anuja; Sengupta, Amretashis; Mahapatra, Santanu

2014-01-21

We study the performance of a hybrid Graphene-Boron Nitride armchair nanoribbon (a-GNR-BN) n-MOSFET at its ballistic transport limit. We consider three geometric configurations 3p, 3p + 1, and 3p + 2 of a-GNR-BN with BN atoms embedded on either side (2, 4, and 6 BN) on the GNR. Material properties like band gap, effective mass, and density of states of these H-passivated structures are evaluated using the Density Functional Theory. Using these material parameters, self-consistent Poisson-Schrodinger simulations are carried out under the Non Equilibrium Green's Function formalism to calculate the ballistic n-MOSFET device characteristics. For a hybrid nanoribbon of widthmore » ∼5 nm, the simulated ON current is found to be in the range of 265 μA–280 μA with an ON/OFF ratio 7.1 × 10{sup 6}–7.4 × 10{sup 6} for a V{sub DD} = 0.68 V corresponding to 10 nm technology node. We further study the impact of randomly distributed Stone Wales (SW) defects in these hybrid structures and only 2.5% degradation of ON current is observed for SW defect density of 3.18%.« less

Single layer of MX3(M = Ti, Zr; X = S, Se, Te): a new platform for nano-electronics and optics

NASA Astrophysics Data System (ADS)

Jin, Yingdi; Li, Xingxing; Yang, Jinlong

A serial of two dimensional titanium and zirconium trichalcogenides nanosheets MX3 (M=Ti, Zr; X=S, Se, Te) are investigated based on first-principles calculations. The evaluated low cleavage energy indicates that stable two dimensional monolayers can be exfoliated from their bulk crystals in experiment. Electronic studies reveal very rich electronic properties in these monolayers, including metallic TiTe3 and ZrTe3, direct band gap semiconductor TiS3 and indirect band gap semiconductors TiSe3, ZrS3 and ZrSe3. The band gaps of all the semiconductors are between 0.57~1.90 eV, which implies their potential applications in nano-electronics. And the calculated effective masses demonstrate highly anisotropic conduction properties for all the semiconductors. Optically, TiS3 and TiSe3 monolayers exhibit good light absorption in the visible and near-infrared region respectively, indicating their potential applications in optical devices. In particular, the highly anisotropic optical absorption of TiS3 monolayer suggests it could be used in designing nano optical waveguide polarizers.

Frequency dispersion of capacitance-voltage characteristics in wide bandgap semiconductor-electrolyte junctions

NASA Astrophysics Data System (ADS)

Frolov, D. S.; Zubkov, V. I.

2016-12-01

The frequency dispersion of capacitance-voltage characteristics and derived charge carrier concentration with application to the junction between an electrolyte and wide band-gap semiconductors are investigated. To expand the measurement frequency range, the precision LCR-meter Agilent E4980A was connected to the electrochemical cell ECVPro Nanometrics via a specially designed switch unit. The influence of series resistance and degree of dopant ionization on the frequency dispersion of CV-measured characteristics are discussed. It was shown that in wide band-gap semiconductors one can get both total and ionized dopant concentration, depending on the test frequency choice for capacitance measurements.

C-band superconductor/semiconductor hybrid field-effect transistor amplifier on a LaAlO3 substrate

NASA Technical Reports Server (NTRS)

Nahra, J. J.; Bhasin, K. B.; Toncich, S. S.; Subramanyam, G.; Kapoor, V. J.

1992-01-01

A single-stage C-band superconductor/semiconductor hybrid field-effect transistor amplifier was designed, fabricated, and tested at 77 K. The large area (1 inch x 0.5 inches) high temperature superconducting Tl-Ba-Ca-Cu-O (TBCCO) thin film was rf magnetron sputtered onto a LaAlO3 substrate. The film had a transition temperature of about 92 K after it was patterned and etched. The amplifier showed a gain of 6 dB and a 3 dB bandwidth of 100 MHz centered at 7.9 GHz. An identical gold amplifier circuit was tested at 77 K, and these results are compared with those from the hybrid amplifier.

Electron-beam-induced potentials in semiconductors: calculation and measurement with an SEM/SPM hybrid system

NASA Astrophysics Data System (ADS)

Thomas, Ch; Joachimsthaler, I.; Heiderhoff, R.; Balk, L. J.

2004-10-01

In this work electron-beam-induced potentials are analysed theoretically and experimentally for semiconductors. A theoretical model is developed to describe the surface potential distribution produced by an electron beam. The distribution of generated carriers is calculated using semiconductor equations. This distribution causes a local change in surface potential, which is derived with the help of quasi-Fermi energies. The potential distribution is simulated using the model developed and measured with a scanning probe microscope (SPM) built inside a scanning electron microscope (SEM), for different samples, for different beam excitations and for different cantilever voltages of SPM. In the end, some fields of application are shown where material properties can be determined using an SEM/SPM hybrid system.

FOREWORD: Focus on Superconductivity in Semiconductors Focus on Superconductivity in Semiconductors

NASA Astrophysics Data System (ADS)

Takano, Yoshihiko

2008-12-01

Since the discovery of superconductivity in diamond, much attention has been given to the issue of superconductivity in semiconductors. Because diamond has a large band gap of 5.5 eV, it is called a wide-gap semiconductor. Upon heavy boron doping over 3×1020 cm-3, diamond becomes metallic and demonstrates superconductivity at temperatures below 11.4 K. This discovery implies that a semiconductor can become a superconductor upon carrier doping. Recently, superconductivity was also discovered in boron-doped silicon and SiC semiconductors. The number of superconducting semiconductors has increased. In 2008 an Fe-based superconductor was discovered in a research project on carrier doping in a LaCuSeO wide-gap semiconductor. This discovery enhanced research activities in the field of superconductivity, where many scientists place particular importance on superconductivity in semiconductors. This focus issue features a variety of topics on superconductivity in semiconductors selected from the 2nd International Workshop on Superconductivity in Diamond and Related Materials (IWSDRM2008), which was held at the National Institute for Materials Science (NIMS), Tsukuba, Japan in July 2008. The 1st workshop was held in 2005 and was published as a special issue in Science and Technology of Advanced Materials (STAM) in 2006 (Takano 2006 Sci. Technol. Adv. Mater. 7 S1). The selection of papers describe many important experimental and theoretical studies on superconductivity in semiconductors. Topics on boron-doped diamond include isotope effects (Ekimov et al) and the detailed structure of boron sites, and the relation between superconductivity and disorder induced by boron doping. Regarding other semiconductors, the superconducting properties of silicon and SiC (Kriener et al, Muranaka et al and Yanase et al) are discussed, and In2O3 (Makise et al) is presented as a new superconducting semiconductor. Iron-based superconductors are presented as a new series of high-TC superconductors (Tamegai et al), and the mechanism of superconductivity is discussed. Last but not least, a novel highest-density phase of boron is produced and characterized (Zarechnaya et al). We hope that this focus issue will help readers to understand the frontiers of superconductivity in semiconductors and assist in the application of new devices using a combination of superconductivity and semiconductivity.

Polarization-induced Zener tunnel junctions in wide-band-gap heterostructures.

PubMed

Simon, John; Zhang, Ze; Goodman, Kevin; Xing, Huili; Kosel, Thomas; Fay, Patrick; Jena, Debdeep

2009-07-10

The large electronic polarization in III-V nitrides allows for novel physics not possible in other semiconductor families. In this work, interband Zener tunneling in wide-band-gap GaN heterojunctions is demonstrated by using polarization-induced electric fields. The resulting tunnel diodes are more conductive under reverse bias, which has applications for zero-bias rectification and mm-wave imaging. Since interband tunneling is traditionally prohibitive in wide-band-gap semiconductors, these polarization-induced structures and their variants can enable a number of devices such as multijunction solar cells that can operate under elevated temperatures and high fields.

Optical phonon effect in quasi-one-dimensional semiconductor quantum wires: Band-gap renormalization

NASA Astrophysics Data System (ADS)

Dan, Nguyen Trung; Bechstedt, F.

1996-02-01

We present theoretical studies of dynamical screening in quasi-one-dimensional semiconductor quantum wires including electron-electron and electron-LO-phonon interactions. Within the random-phase approximation we obtain analytical expressions for screened interaction potentials. These expressions can be used to calculate the band-gap renormalization of quantum wires, which depends on the free-carrier density and temperature. We find that the optical phonon interaction effect plays a significant role in band-gap renormalization of quantum wires. The numerical results are compared with some recent experiment measurements as well as available theories.

Multifunctional Hybrid Multilayer Gate Dielectrics with Tunable Surface Energy for Ultralow-Power Organic and Amorphous Oxide Thin-Film Transistors.

PubMed

Byun, Hye-Ran; You, Eun-Ah; Ha, Young-Geun

2017-03-01

For large-area, printable, and flexible electronic applications using advanced semiconductors, novel dielectric materials with excellent capacitance, insulating property, thermal stability, and mechanical flexibility need to be developed to achieve high-performance, ultralow-voltage operation of thin-film transistors (TFTs). In this work, we first report on the facile fabrication of multifunctional hybrid multilayer gate dielectrics with tunable surface energy via a low-temperature solution-process to produce ultralow-voltage organic and amorphous oxide TFTs. The hybrid multilayer dielectric materials are constructed by iteratively stacking bifunctional phosphonic acid-based self-assembled monolayers combined with ultrathin high-k oxide layers. The nanoscopic thickness-controllable hybrid dielectrics exhibit the superior capacitance (up to 970 nF/cm 2 ), insulating property (leakage current densities <10 -7 A/cm 2 ), and thermal stability (up to 300 °C) as well as smooth surfaces (root-mean-square roughness <0.35 nm). In addition, the surface energy of the hybrid multilayer dielectrics are easily changed by switching between mono- and bifunctional phosphonic acid-based self-assembled monolayers for compatible fabrication with both organic and amorphous oxide semiconductors. Consequently, the hybrid multilayer dielectrics integrated into TFTs reveal their excellent dielectric functions to achieve high-performance, ultralow-voltage operation (< ± 2 V) for both organic and amorphous oxide TFTs. Because of the easily tunable surface energy, the multifunctional hybrid multilayer dielectrics can also be adapted for various organic and inorganic semiconductors, and metal gates in other device configurations, thus allowing diverse advanced electronic applications including ultralow-power and large-area electronic devices.

Probing the density of trap states in the middle of the bandgap using ambipolar organic field-effect transistors

NASA Astrophysics Data System (ADS)

Häusermann, Roger; Chauvin, Sophie; Facchetti, Antonio; Chen, Zhihua; Takeya, Jun; Batlogg, Bertram

2018-04-01

The number of trap states in the band gap of organic semiconductors directly influences the charge transport as well as the threshold and turn-on voltage. Direct charge transport measurements have been used until now to probe the trap states rather close to the transport level, whereas their number in the middle of the band gap has been elusive. In this study, we use PDIF-CN2, a well known n-type semiconductor, together with vanadium pentoxide electrodes to build ambipolar field-effect transistors. Employing three different methods, we study the density of trap states in the band gap of the semiconductor. These methods give consistent results, and no pool of defect states was found. Additionally, we show first evidence that the number of trap states close to the transport level is correlated with the number of traps in the middle of the band-gap, meaning that a high number of trap states close to the transport level also implies a high number of trap states in the middle of the band gap. This points to a common origin of the trap states over a wide energy range.

First-principles calculation of electronic and optical properties of graphene like ZnO (G-ZnO)

NASA Astrophysics Data System (ADS)

Farooq, Rabia; Mahmood, Tariq; Anwar, Abdul Waheed; Abbasi, Ghadah Niaz

2016-02-01

Semiconductor metal oxides are favorable for their exotic properties like wide band gap, transparency, enhanced charge mobility, and strong luminescence at room temperature. These properties have put metal oxides under limelight, especially ZnO has earned a renowned position in emanate industry for transparent electrodes, electronics, super-capacitors, photo-voltaic cells, gas-sensors, and many more. ZnO is not only environmental friendly but also a highly stable and cheap photo catalytic source naturally available in high abundance. First principles calculation is performed to study optoelectronic properties of ZnO. Geometry optimization of graphene like ZnO (G-ZnO) is preformed using generalized gradient approximation along with hybrid functional (GGA-PBE and GGA-PBE + U) to calculate various structural and electronic parameters of G-ZnO. Employing Hubbard (U) parameter improved band gap and c/a ratio calculation as 1.245 eV and 1.613 respectively; also dielectric constant is calculated as 4.58 (U = 15 eV) which is in accordance with the available experimental data.

Study on structural and optical properties of α-(AlxCr1-x)2O3 (0 ≤ x ≤ 1) solid solutions

NASA Astrophysics Data System (ADS)

Jangir, Ravindra; Kumar, Dharmendra; Srihari, Velaga; Ganguli, Tapas

2018-04-01

We report on structural and optical properties for ternary α-(AlxCr1-x)2O3 (0 ≤ x ≤ 1) solid solutions synthesized by using solid sate reaction method. Single R-3c phase was obtained for the Aluminum composition of 0 ≤ x ≤ 1. Due to difference in the ionic radia of Al3+ and Cr3+, in plane lattice parameter showed deviation from the vegard's law. Optical absorption spectra for the solid solutions showed a blue shift of ˜ 0.5 eV in the optical gap. It has also been observed that Cr 3d level shifted towards the O 2p level in the valance band which indicates the enhancement of hybridization in the d and p levels, which is related to the delocalization of hole states, responsible for p-type conduction in wide band gap semiconductors. The results suggests that ternary α-(AlxCr1-x)2O3 (0 ≤ x ≤ 1) can be useful in the field of UV transparent electronics and UV photodetectors.

Effective scheme to determine accurate defect formation energies and charge transition levels of point defects in semiconductors

NASA Astrophysics Data System (ADS)

Yao, Cang Lang; Li, Jian Chen; Gao, Wang; Tkatchenko, Alexandre; Jiang, Qing

2017-12-01

We propose an effective method to accurately determine the defect formation energy Ef and charge transition level ɛ of the point defects using exclusively cohesive energy Ecoh and the fundamental band gap Eg of pristine host materials. We find that Ef of the point defects can be effectively separated into geometric and electronic contributions with a functional form: Ef=χ Ecoh+λ Eg , where χ and λ are dictated by the geometric and electronic factors of the point defects (χ and λ are defect dependent). Such a linear combination of Ecoh and Eg reproduces Ef with an accuracy better than 5% for electronic structure methods ranging from hybrid density-functional theory (DFT) to many-body random-phase approximation (RPA) and experiments. Accordingly, ɛ is also determined by Ecoh/Eg and the defect geometric/electronic factors. The identified correlation is rather general for monovacancies and interstitials, which holds in a wide variety of semiconductors covering Si, Ge, phosphorenes, ZnO, GaAs, and InP, and enables one to obtain reliable values of Ef and ɛ of the point defects for RPA and experiments based on semilocal DFT calculations.

Transition-metal-substituted indium thiospinels as novel intermediate-band materials: prediction and understanding of their electronic properties.

PubMed

Palacios, P; Aguilera, I; Sánchez, K; Conesa, J C; Wahnón, P

2008-07-25

Results of density-functional calculations for indium thiospinel semiconductors substituted at octahedral sites with isolated transition metals (M=Ti,V) show an isolated partially filled narrow band containing three t2g-type states per M atom inside the usual semiconductor band gap. Thanks to this electronic structure feature, these materials will allow the absorption of photons with energy below the band gap, in addition to the normal light absorption of a semiconductor. To our knowledge, we demonstrate for the first time the formation of an isolated intermediate electronic band structure through M substitution at octahedral sites in a semiconductor, leading to an enhancement of the absorption coefficient in both infrared and visible ranges of the solar spectrum. This electronic structure feature could be applied for developing a new third-generation photovoltaic cell.

Synthesis and characterizations of Cu2ZnSnS4 nanoparticles/carbon nanotube composite as an efficient absorber material for solar cell application

NASA Astrophysics Data System (ADS)

Das, S.; Sa, K.; Alam, I.; Mahakul, P. C.; Raiguru, J.; Subramanyam, B. V. R. S.; Mahanandia, P.

2018-05-01

In this energy crisis era, the urgent calls for clean energy converter realizes the importance of photovoltaic device, which offers the highest probability of delivering a sustainable way of harvesting solar energy. The active absorber layer has its significance towards the performance of photovoltaic device by absorbing solar light and creating electron-hole pair inside layer. Being a direct p-type semiconductor, Cu2ZnSnS4 generally referred as CZTS has emerged as potential absorber towards photovoltaics application in recent decades as it offers the advantage of tunable band gap near optimal region ˜1.45-1.65 eV favorably match the solar spectrum and a high absorption coefficient ˜104 cm-1. The further improvement in the performance of CZTS based photovoltaics has involved the use of carbon nanotubes (CNTs). Semiconductors hybridized with carbonaceous materials (CNTs) have been the center of attraction in the scientific community with beneficial contribution in enhancing optoelectronic properties. The incorporation of CNTs shows effectiveness in charge carrier transfer pathways which ultimately could enhance the photo conversion efficiency (PCE) of photovoltaic device cell (PVC). Here, a facile hydrothermal one-pot synthesis of CZTS nanoparticles and MWCNTs composite towards photovoltaics application is reported. The phase and structural analysis of CZTS nanoparticles as well as CZTS/MWCNTs composite is done by XRD. From FERSEM and TEM (LRTEM & HRTEM) analysis the CZTS nanoparticles decorated over the surface of MWCNTs is confirmed. The optical band gap of CZTS/MWCNTs composite is estimated to be 1.62 eV from UV-Visible spectra.

Absorption of light dark matter in semiconductors

DOE PAGES

Hochberg, Yonit; Lin, Tongyan; Zurek, Kathryn M.

2017-01-01

Semiconductors are by now well-established targets for direct detection of MeV to GeV dark matter via scattering off electrons. We show that semiconductor targets can also detect significantly lighter dark matter via an absorption process. When the dark matter mass is above the band gap of the semiconductor (around an eV), absorption proceeds by excitation of an electron into the conduction band. Below the band gap, multiphonon excitations enable absorption of dark matter in the 0.01 eV to eV mass range. Energetic dark matter particles emitted from the sun can also be probed for masses below an eV. We derivemore » the reach for absorption of a relic kinetically mixed dark photon or pseudoscalar in germanium and silicon, and show that existing direct detection results already probe new parameter space. Finally, with only a moderate exposure, low-threshold semiconductor target experiments can exceed current astrophysical and terrestrial constraints on sub-keV bosonic dark matter.« less

Adiabatic Nanofocusing in Hybrid Gap Plasmon Waveguides on the Silicon-on-Insulator Platform.

PubMed

Nielsen, Michael P; Lafone, Lucas; Rakovich, Aliaksandra; Sidiropoulos, Themistoklis P H; Rahmani, Mohsen; Maier, Stefan A; Oulton, Rupert F

2016-02-10

We present an experimental demonstration of a new class of hybrid gap plasmon waveguides on the silicon-on-insulator (SOI) platform. Created by the hybridization of the plasmonic mode of a gap in a thin metal sheet and the transverse-electric (TE) photonic mode of an SOI slab, this waveguide is designed for efficient adiabatic nanofocusing simply by varying the gap width. For gap widths greater than 100 nm, the mode is primarily photonic in character and propagation lengths can be many tens of micrometers. For gap widths below 100 nm, the mode becomes plasmonic in character with field confinement predominantly within the gap region and with propagation lengths of a few microns. We estimate the electric field intensity enhancement in hybrid gap plasmon waveguide tapers at 1550 nm by three-photon absorption of selectively deposited CdSe/ZnS quantum dots within the gap. Here, we show electric field intensity enhancements of up to 167 ± 26 for a 24 nm gap, proving the viability of low loss adiabatic nanofocusing on a commercially relevant photonics platform.

Performance of ultracompact copper-capped silicon hybrid plasmonic waveguide-ring resonators at telecom wavelengths.

PubMed

Zhu, Shiyang; Lo, G Q; Kwong, D L

2012-07-02

Ultracompact Cu-capped Si hybrid plasmonic waveguide-ring resonators (WRRs) with ring radii of 1.09-2.59 μm are fabricated on silicon on insulator substrates using standard complementary metal-oxide-semiconductor technology and characterized over the telecom wavelength range of 1.52-1.62 μm. The dependence of the spectral characteristics on the key structural parameters such as the Si core width, the ring radius, the separation gap between the ring and bus waveguides, and the ring configuration is systematically studied. A WRR with 2.59-μm radius and 0.250-μm nominal gap exhibits good performances such as normalized insertion loss of ~0.1 dB, extinction ratio of ~12.8 dB, free spectral range of ~47 nm, and quality factor of ~275. The resonance wavelength is redshifted by ~4.6 nm and an extinction ratio of ~7.5 dB is achieved with temperature increasing from 27 to 82°C. The corresponding effective thermo-optical coefficient (dn(g)/dT) is estimated to be ~1.6 × 10(-4) K(-1), which is contributed by the thermo-optical effect of both the Si core and the Cu cap, as revealed by numerical simulations. Combined with the compact size and the high thermal conductivity of Cu, various effective thermo-optical devices based on these Cu-capped plasmonic WRRs could be realized for seamless integration in existing Si electronic-photonic integrated circuits.

Production of solar chemicals: gaining selectivity with hybrid molecule/semiconductor assemblies.

PubMed

Hennessey, Seán; Farràs, Pau

2018-05-29

Research on the production of solar fuels and chemicals has rocketed over the past decade, with a wide variety of systems proposed to harvest solar energy and drive chemical reactions. In this Feature Article we have focused on hybrid molecule/semiconductor assemblies in both powder and supported materials, summarising recent systems and highlighting the enormous possibilities offered by such assemblies to carry out highly demanding chemical reactions with industrial impact. Of relevance is the higher selectivity obtained in visible light-driven organic transformations when using molecular catalysts compared to photocatalytic materials.

Anhydrous crystals of DNA bases are wide gap semiconductors.

PubMed

Maia, F F; Freire, V N; Caetano, E W S; Azevedo, D L; Sales, F A M; Albuquerque, E L

2011-05-07

We present the structural, electronic, and optical properties of anhydrous crystals of DNA nucleobases (guanine, adenine, cytosine, and thymine) found after DFT (Density Functional Theory) calculations within the local density approximation, as well as experimental measurements of optical absorption for powders of these crystals. Guanine and cytosine (adenine and thymine) anhydrous crystals are predicted from the DFT simulations to be direct (indirect) band gap semiconductors, with values 2.68 eV and 3.30 eV (2.83 eV and 3.22 eV), respectively, while the experimentally estimated band gaps we have measured are 3.83 eV and 3.84 eV (3.89 eV and 4.07 eV), in the same order. The electronic effective masses we have obtained at band extremes show that, at low temperatures, these crystals behave like wide gap semiconductors for electrons moving along the nucleobases stacking direction, while the hole transport are somewhat limited. Lastly, the calculated electronic dielectric functions of DNA nucleobases crystals in the parallel and perpendicular directions to the stacking planes exhibit a high degree of anisotropy (except cytosine), in agreement with published experimental results.

First principles examination of electronic structure and optical features of 4H-GaN1-xPx polytype alloys

NASA Astrophysics Data System (ADS)

Laref, A.; Hussain, Z.; Laref, S.; Yang, J. T.; Xiong, Y. C.; Luo, S. J.

2018-04-01

By using first-principles calculations, we compute the electronic band structures and typical aspects of the optical spectra of hexagonally structured GaN1-xPx alloys. Although a type III-V semiconductor, GaP commonly possesses a zinc-blende structure with an indirect band gap; as such, it may additionally form hexagonal polytypes under specific growth conditions. The electronic structures and optical properties are calculated by combining a non-nitride III-V semiconductor and a nitride III-V semiconductor, as GaP and GaN crystallizing in a 4H polytype, with the N composition ranging between x = 0-1. For all studied materials, the energy gap is found to be direct. The optical properties of the hexagonal materials may illustrate the strong polarization dependence owing to the crystalline anisotropy. This investigation for GaN1-xPx alloys is anticipated to supply paramount information for applications in the visible/ultraviolet spectral regions. At a specific concentration, x, these alloys would be exclusively appealing candidates for solar-cell applications.

Zero-gap semiconductor to excitonic insulator transition in Ta2NiSe5.

PubMed

Lu, Y F; Kono, H; Larkin, T I; Rost, A W; Takayama, T; Boris, A V; Keimer, B; Takagi, H

2017-02-16

The excitonic insulator is a long conjectured correlated electron phase of narrow-gap semiconductors and semimetals, driven by weakly screened electron-hole interactions. Having been proposed more than 50 years ago, conclusive experimental evidence for its existence remains elusive. Ta 2 NiSe 5 is a narrow-gap semiconductor with a small one-electron bandgap E G of <50 meV. Below T C =326 K, a putative excitonic insulator is stabilized. Here we report an optical excitation gap E op ∼0.16 eV below T C comparable to the estimated exciton binding energy E B . Specific heat measurements show the entropy associated with the transition being consistent with a primarily electronic origin. To further explore this physics, we map the T C -E G phase diagram tuning E G via chemical and physical pressure. The dome-like behaviour around E G ∼0 combined with our transport, thermodynamic and optical results are fully consistent with an excitonic insulator phase in Ta 2 NiSe 5 .

Zinc Alloys for the Fabrication of Semiconductor Devices

NASA Technical Reports Server (NTRS)

Ryu, Yungryel; Lee, Tae S.

2009-01-01

ZnBeO and ZnCdSeO alloys have been disclosed as materials for the improvement in performance, function, and capability of semiconductor devices. The alloys can be used alone or in combination to form active photonic layers that can emit over a range of wavelength values. Materials with both larger and smaller band gaps would allow for the fabrication of semiconductor heterostructures that have increased function in the ultraviolet (UV) region of the spectrum. ZnO is a wide band-gap material possessing good radiation-resistance properties. It is desirable to modify the energy band gap of ZnO to smaller values than that for ZnO and to larger values than that for ZnO for use in semiconductor devices. A material with band gap energy larger than that of ZnO would allow for the emission at shorter wavelengths for LED (light emitting diode) and LD (laser diode) devices, while a material with band gap energy smaller than that of ZnO would allow for emission at longer wavelengths for LED and LD devices. The amount of Be in the ZnBeO alloy system can be varied to increase the energy bandgap of ZnO to values larger than that of ZnO. The amount of Cd and Se in the ZnCdSeO alloy system can be varied to decrease the energy band gap of ZnO to values smaller than that of ZnO. Each alloy formed can be undoped or can be p-type doped using selected dopant elements, or can be n-type doped using selected dopant elements. The layers and structures formed with both the ZnBeO and ZnCdSeO semiconductor alloys - including undoped, p-type-doped, and n-type-doped types - can be used for fabricating photonic and electronic semiconductor devices for use in photonic and electronic applications. These devices can be used in LEDs, LDs, FETs (field effect transistors), PN junctions, PIN junctions, Schottky barrier diodes, UV detectors and transmitters, and transistors and transparent transistors. They also can be used in applications for lightemitting display, backlighting for displays, UV and visible transmitters and detectors, high-frequency radar, biomedical imaging, chemical compound identification, molecular identification and structure, gas sensors, imaging systems, and for the fundamental studies of atoms, molecules, gases, vapors, and solids.

Solid state radiative heat pump

DOEpatents

Berdahl, Paul H.

1986-01-01

A solid state radiative heat pump (10, 50, 70) operable at room temperature (300.degree. K.) utilizes a semiconductor having a gap energy in the range of 0.03-0.25 eV and operated reversibly to produce an excess or deficit of charge carriers as compared to thermal equilibrium. In one form of the invention (10, 70) an infrared semiconductor photodiode (21, 71) is used, with forward or reverse bias, to emit an excess or deficit of infrared radiation. In another form of the invention (50), a homogeneous semiconductor (51) is subjected to orthogonal magnetic and electric fields to emit an excess or deficit of infrared radiation. Three methods of enhancing transmission of radiation through the active surface of the semiconductor are disclosed. In one method, an anti-reflection layer (19) is coated into the active surface (13) of the semiconductor (11), the anti-reflection layer (19) having an index of refraction equal to the square root of that of the semiconductor (11). In the second method, a passive layer (75) is spaced from the active surface (73) of the semiconductor (71) by a submicron vacuum gap, the passive layer having an index of refractive equal to that of the semiconductor. In the third method, a coupler (91) with a paraboloid reflecting surface (92) is in contact with the active surface (13, 53) of the semiconductor (11, 51), the coupler having an index of refraction about the same as that of the semiconductor.

Environmentally sensitive theory of electronic and optical transitions in atomically thin semiconductors

NASA Astrophysics Data System (ADS)

Cho, Yeongsu; Berkelbach, Timothy C.

2018-01-01

We present an electrostatic theory of band-gap renormalization in atomically thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such as that of the three-dimensional bulk crystal. Combining our quasiparticle band gaps with an effective-mass theory of excitons yields environmentally sensitive optical gaps as would be observed in absorption or photoluminescence. For an isolated monolayer of MoS2, the presented theory is in good agreement with ab initio results based on the G W approximation and the Bethe-Salpeter equation. We find that changes in the electronic band gap are almost exactly offset by changes in the exciton binding energy such that the energy of the first optical transition is nearly independent of the electrostatic environment, rationalizing experimental observations.

Early Stages of Interface Formation at Compound Semiconductor Surfaces Studied by Scanning Tunneling Microscopy

DTIC Science & Technology

1991-10-01

classical image potential in an ideal creasing gap separation, that is specific to the form of the metal- insulator -semiconductor (MIS) junction...with which one can precisely adjust s, and hence continuously vary the vacvuum barrier, is a potentially valuable tool for investigating this effect- By... insulator -semiconductor (MIS) junction similar to that shown in Fig. I diverge at the semiconductor-vacuum and vacuum-metal interfaces [7,81. These

The strain induced band gap modulation from narrow gap semiconductor to half-metal on Ti{sub 2}CrGe: A first principles study

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

Li, Jia, E-mail: jiali@hebut.edu.cn; Research Institute for Energy Equipment Materials, Hebei University of Technology, Tianjin 300401; Zhang, Zhidong

The Heusler alloy Ti{sub 2}CrGe is a stable L2{sub 1} phase with antiferromagnetic ordering. With band-gap energy (∼ 0.18 eV) obtained from a first-principles calculation, it belongs to the group of narrow band gap semiconductor. The band-gap energy decreases with increasing lattice compression and disappears until a strain of −5%; moreover, gap contraction only occurs in the spin-down states, leading to half-metallic character at the −5% strain. The Ti{sub 1}, Ti{sub 2}, and Cr moments all exhibit linear changes in behavior within strains of −5%– +5%. Nevertheless, the total zero moment is robust for these strains. The imaginary part ofmore » the dielectric function for both up and down spin states shows a clear onset energy, indicating a corresponding electronic gap for the two spin channels.« less

Fabrication of photonic band gap materials

DOEpatents

Constant, Kristen; Subramania, Ganapathi S.; Biswas, Rana; Ho, Kai-Ming

2002-01-15

A method for forming a periodic dielectric structure exhibiting photonic band gap effects includes forming a slurry of a nano-crystalline ceramic dielectric or semiconductor material and monodisperse polymer microspheres, depositing a film of the slurry on a substrate, drying the film, and calcining the film to remove the polymer microspheres therefrom. The film may be cold-pressed after drying and prior to calcining. The ceramic dielectric or semiconductor material may be titania, and the polymer microspheres may be polystyrene microspheres.

Molecular-Beam Epitaxial Growth and Device Potential of Polar/Nonpolar Semiconductor Heterostructures.

DTIC Science & Technology

1985-06-24

research , and perhaps the most far-reaching one * A GaP -on-Si transistor was achieved, vastly better than any previous or concurrent effort towards this...the numerous conceptual and technological developments that had accumulated during the research . e) Defects in GaP -on-Si(211) Layers. With the help...Growth and Device Potential of Polar/Nonpolar Semiconductor Heterostructures Final Report by A Herbert Kroemer June 1985 -..2-- U. S. Army Research

Twisted bilayer blue phosphorene: A direct band gap semiconductor

NASA Astrophysics Data System (ADS)

Ospina, D. A.; Duque, C. A.; Correa, J. D.; Suárez Morell, Eric

2016-09-01

We report that two rotated layers of blue phosphorene behave as a direct band gap semiconductor. The optical spectrum shows absorption peaks in the visible region of the spectrum and in addition the energy of these peaks can be tuned with the rotational angle. These findings makes twisted bilayer blue phosphorene a strong candidate as a solar cell or photodetection device. Our results are based on ab initio calculations of several rotated blue phosphorene layers.

First-principles study of ternary Li-Al-Te compounds under high pressure

NASA Astrophysics Data System (ADS)

Wang, Youchun; Tian, Fubo; Li, Da; Duan, Defang; Xie, Hui; Liu, Bingbing; Zhou, Qiang; Cui, Tian

2018-02-01

The ternary Li-Al-Te compounds were investigated by the first-principle evolutionary calculation based on density function theory. Apart from the known structure, I-42d LiAlTe2 and P3m1 LiAlTe2, several new structures were discovered, P-3m1 LiAlTe2, Pnma LiAlTe2, C2/c Li9AlTe2, Immm Li9AlTe2 and P4/mmm Li6AlTe. We determined that the I-42d LiAlTe2 firstly changed to P-3m1 phase at 6 GPa, and then into the Pnma structure at 65 GPa, Pnma phase was stable up at least to 120 GPa. I-42d LiAlTe2 was a pseudo-direct band gap semiconductor, but P-3m1 LiAlT2 was an indirect band gap semiconductor. This may be caused by the pressure effect. Subsequently, it was metallized under pressure. Pnma LiAlTe2 was also metallic at the pressure we studied. C2/c Li9AlTe2 was stable above 4 GPa, then turned into Immm phase at 60 GPa. C2/c Li9AlTe2 was an indirect band gap semiconductor. The results show that P4/mmm Li6AlTe was stable and metallized in the pressure range of 0.7-120 GPa. The calculations of DOS and PDOS indicate that the arrangement of electrons near Fermi energy can be affected by the increase of Li. The calculated ELF results and Bader charge analysis indicate that there was no covalent bond between Al and Te atoms for high-pressure Pnma LiAlTe2, Li9AlTe2 and Li6AlTe. For Li9AlTe2 and Li6AlTe, different from LiAlTe2, Al atoms not connect with Te atoms, but link with Li atoms. The results were further proved by Mulliken population analysis. And the weak covalent bonds between Li and Al atoms stem from the hybridization of Li s and Al p presented in PDOS diagrams. We further deduced that the pressure effect and the increase of Li content may result in the disappearance of Al-Te bonds for Li-Al-Te compound under extreme pressure.

Superconductivity in epitaxially grown self-assembled indium islands: progress towards hybrid superconductor/semiconductor optical sources

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

Gehl, Michael; Gibson, Ricky; Zandbergen, Sander

Currently, superconducting qubits lead the way in potential candidates for quantum computing. This is a result of the robust nature of superconductivity and the non-linear Josephson effect which make possible many types of qubits. At the same time, transferring quantum information over long distances typically relies on the use of photons as the elementary qubit. Converting between stationary electronic qubits in superconducting systems and traveling photonic qubits is a challenging yet necessary goal for the interface of quantum computing and communication. The most promising path to achieving this goal appears to be the integration of superconductivity with optically active semiconductors,more » with quantum information being transferred between the two by means of the superconducting proximity effect. Obtaining good interfaces between superconductor and semiconductor is the next obvious step for improving these hybrid systems. As a result, we report on our observation of superconductivity in self-assembled indium structures grown epitaxially on the surface of semiconductor material.« less

Hybrid integration of III-V semiconductor lasers on silicon waveguides using optofluidic microbubble manipulation

PubMed Central

Jung, Youngho; Shim, Jaeho; Kwon, Kyungmook; You, Jong-Bum; Choi, Kyunghan; Yu, Kyoungsik

2016-01-01

Optofluidic manipulation mechanisms have been successfully applied to micro/nano-scale assembly and handling applications in biophysics, electronics, and photonics. Here, we extend the laser-based optofluidic microbubble manipulation technique to achieve hybrid integration of compound semiconductor microdisk lasers on the silicon photonic circuit platform. The microscale compound semiconductor block trapped on the microbubble surface can be precisely assembled on a desired position using photothermocapillary convective flows induced by focused laser beam illumination. Strong light absorption within the micro-scale compound semiconductor object allows real-time and on-demand microbubble generation. After the assembly process, we verify that electromagnetic radiation from the optically-pumped InGaAsP microdisk laser can be efficiently coupled to the single-mode silicon waveguide through vertical evanescent coupling. Our simple and accurate microbubble-based manipulation technique may provide a new pathway for realizing high precision fluidic assembly schemes for heterogeneously integrated photonic/electronic platforms as well as microelectromechanical systems. PMID:27431769

A p-Type Zinc-Based Metal-Organic Framework.

PubMed

Shang, Congcong; Gautier, Romain; Jiang, Tengfei; Faulques, Eric; Latouche, Camille; Paris, Michael; Cario, Laurent; Bujoli-Doeuff, Martine; Jobic, Stéphane

2017-06-05

An original concept for the property tuning of semiconductors is demonstrated by the synthesis of a p-type zinc oxide (ZnO)-like metal-organic framework (MOF), (ZnC 2 O 3 H 2 ) n , which can be regarded as a possible alternative for ZnO, a natural n-type semiconductor. When small oxygen-rich organic linkers are introduced to the Zn-O system, oxygen vacancies and a deep valence-band maximum, the two obstacles for generating p-type behavior in ZnO, are restrained and raised, respectively. Further studies of this material on the doping and photoluminescence behaviors confirm its resemblance to metal oxides (MOs). This result answers the challenges of generating p-type behavior in an n-type-like system. This concept reveals that a new category of hybrid materials, with an embedded continuous metal-oxygen network, lies between the MOs and MOFs. It provides concrete support for the development of p-type hybrid semiconductors in the near future and, more importantly, the enrichment of tuning possibilities in inorganic semiconductors.

Superconductivity in epitaxially grown self-assembled indium islands: progress towards hybrid superconductor/semiconductor optical sources

DOE PAGES

Gehl, Michael; Gibson, Ricky; Zandbergen, Sander; ...

2016-02-01

Currently, superconducting qubits lead the way in potential candidates for quantum computing. This is a result of the robust nature of superconductivity and the non-linear Josephson effect which make possible many types of qubits. At the same time, transferring quantum information over long distances typically relies on the use of photons as the elementary qubit. Converting between stationary electronic qubits in superconducting systems and traveling photonic qubits is a challenging yet necessary goal for the interface of quantum computing and communication. The most promising path to achieving this goal appears to be the integration of superconductivity with optically active semiconductors,more » with quantum information being transferred between the two by means of the superconducting proximity effect. Obtaining good interfaces between superconductor and semiconductor is the next obvious step for improving these hybrid systems. As a result, we report on our observation of superconductivity in self-assembled indium structures grown epitaxially on the surface of semiconductor material.« less

Electro-optical interfacial effects on a graphene/π-conjugated organic semiconductor hybrid system

PubMed Central

Araujo, Karolline A S; Cury, Luiz A; Matos, Matheus J S; Fernandes, Thales F D; Cançado, Luiz G

2018-01-01

The influence of graphene and retinoic acid (RA) – a π-conjugated organic semiconductor – interface on their hybrid system is investigated. The physical properties of the interface are assessed via scanning probe microscopy, optical spectroscopy (photoluminescence and Raman) and ab initio calculations. The graphene/RA interaction induces the formation of a well-organized π-conjugated self-assembled monolayer (SAM) at the interface. Such structural organization leads to the high optical emission efficiency of the RA SAM, even at room temperature. Additionally, photo-assisted electrical force microscopy, photo-assisted scanning Kelvin probe microscopy and Raman spectroscopy indicate a RA-induced graphene doping and photo-charge generation. Finally, the optical excitation of the RA monolayer generates surface potential changes on the hybrid system. In summary, interface-induced organized structures atop 2D materials may have an important impact on both design and operation of π-conjugated nanomaterial-based hybrid systems. PMID:29600157

Light programmable organic transistor memory device based on hybrid dielectric

NASA Astrophysics Data System (ADS)

Ren, Xiaochen; Chan, Paddy K. L.

2013-09-01

We have fabricated the transistor memory devices based on SiO2 and polystyrene (PS) hybrid dielectric. The trap states densities with different semiconductors have been investigated and a maximum 160V memory window between programming and erasing is realized. For DNTT based transistor, the trapped electron density is limited by the number of mobile electrons in semiconductor. The charge transport mechanism is verified by light induced Vth shift effect. Furthermore, in order to meet the low operating power requirement of portable electronic devices, we fabricated the organic memory transistor based on AlOx/self-assembly monolayer (SAM)/PS hybrid dielectric, the effective capacitance of hybrid dielectric is 210 nF cm-2 and the transistor can reach saturation state at -3V gate bias. The memory window in transfer I-V curve is around 1V under +/-5V programming and erasing bias.

Demonstration of the feasibility of large-port-count optical switching using a hybrid Mach-Zehnder interferometer-semiconductor optical amplifier switch module in a recirculating loop.

PubMed

Cheng, Q; Wonfor, A; Wei, J L; Penty, R V; White, I H

2014-09-15

For what we believe is the first time, the feasibility of large-port-count nanosecond-reconfiguration-time optical switches is demonstrated using a hybrid approach, where Mach-Zehnder interferometric (MZI) switches provide low-loss, high-speed routing with short semiconductor optical amplifiers (SOAs) being integrated to enhance extinction. By repeatedly passing signals through a monolithic hybrid dilated 2×2 switch module in a recirculating loop, the potential performance of high-port-count switches using the hybrid approach is demonstrated. Experimentally, a single pass switch penalty of only 0.1 dB is demonstrated for the 2×2 module, while even after seven passes through the switch, equivalent to a 128×128 router, a penalty of only 2.4 dB is recorded at a data rate of 10 Gb/s.

Excitonic Materials for Hybrid Solar Cells and Energy Efficient Lighting

NASA Astrophysics Data System (ADS)

Kabra, Dinesh; Lu, Li Ping; Vaynzof, Yana; Song, Myounghoon; Snaith, Henry J.; Friend, Richard H.

2011-07-01

Conventional photovoltaic technology will certainly contribute this century, but to generate a significant fraction of our global power from solar energy, a radically new disruptive technology is required. Research primarily focused on developing the physics and technologies being low cost photovoltaic concepts are required. The materials with carbon-based solution processible organic semiconductors with power conversion efficiency as high as ˜8.2%, which have emerged over the last decade as promising alternatives to expensive silicon based technologies. We aim at exploring the morphological and optoelectronic properties of blends of newly synthesized polymer semiconductors as a route to enhance the performance of organic semiconductor based optoelectronic devices, like photovoltaic diodes (PV) and Light Emitting Diodes (LED). OLED efficiency has reached upto 150 lm/W and going to be next generation cheap and eco friendly solid state lighting solution. Hybrid electronics represent a valuable alternative for the production of easy processible, flexible and reliable optoelectronic thin film devices. I will be presenting recent advancement of my work in the area of hybrid photovoltaics, PLED and research path towards realization electrically injectable organic laser diodes.

Optoelectronics of supported and suspended 2D semiconductors

NASA Astrophysics Data System (ADS)

Bolotin, Kirill

2014-03-01

Two-dimensional semiconductors, materials such monolayer molybdenum disulfide (MoS2) are characterized by strong spin-orbit and electron-electron interactions. However, both electronic and optoelectronic properties of these materials are dominated by disorder-related scattering. In this talk, we investigate approaches to reduce scattering and explore physical phenomena arising in intrinsic 2D semiconductors. First, we discuss fabrication of pristine suspended monolayer MoS2 and use photocurrent spectroscopy measurements to study excitons in this material. We observe band-edge and van Hove singularity excitons and estimate their binding energies. Furthermore, we study dissociation of these excitons and uncover the mechanism of their contribution to photoresponse of MoS2. Second, we study strain-induced modification of bandstructures of 2D semiconductors. With increasing strain, we find large and controllable band gap reduction of both single- and bi-layer MoS2. We also detect experimental signatures consistent with strain-induced transition from direct to indirect band gap in monolayer MoS2. Finally, we fabricate heterostructures of dissimilar 2D semiconductors and study their photoresponse. For closely spaced 2D semiconductors we detect charge transfer, while for separation larger than 10nm we observe Forster-like energy transfer between excitations in different layers.

Assessment of band gaps for alkaline-earth chalcogenides using improved Tran Blaha-modified Becke Johnson potential

NASA Astrophysics Data System (ADS)

Yedukondalu, N.; Kunduru, Lavanya; Roshan, S. C. Rakesh; Sainath, M.

2018-04-01

Assessment of band gaps for nine alkaline-earth chalcogenides namely MX (M = Ca, Sr, Ba and X = S, Se Te) compounds are reported using Tran Blaha-modified Becke Johnson (TB-mBJ) potential and its new parameterization. From the computed electronic band structures at the equilibrium lattice constants, these materials are found to be indirect band gap semiconductors at ambient conditions. The calculated band gaps are improved using TB-mBJ and its new parameterization when compared to local density approximation (LDA) and Becke Johnson potentials. We also observe that TB-mBJ new parameterization for semiconductors below 7 eV reproduces the experimental trends very well for the small band gap semiconducting alkaline-earth chalcogenides. The calculated band profiles look similar for MX compounds (electronic band structures are provided for BaS for representation purpose) using LDA and new parameterization of TB-mBJ potentials.

Synthesis and spectroscopic properties of silica-dye-semiconductor nanocrystal hybrid particles.

PubMed

Ren, Ting; Erker, Wolfgang; Basché, Thomas; Schärtl, Wolfgang

2010-12-07

We prepared silica-dye-nanocrystal hybrid particles and studied the energy transfer from semiconductor nanocrystals (= donor) to organic dye molecules (= acceptor). Multishell CdSe/CdS/ZnS semiconductor nanocrystals were adsorbed onto monodisperse Stöber silica particles with an outer silica shell of thickness 2-23 nm containing organic dye molecules (Texas Red). The thickness of this dye layer has a strong effect on the energy transfer efficiency, which is explained by the increase in the number of dye molecules homogeneously distributed within the silica shell, in combination with an enhanced surface adsorption of nanocrystals with increasing dye amount. Our conclusions were underlined by comparison of the experimental results with numerically calculated FRET efficiencies and by control experiments confirming attractive interaction between the nanocrystals and Texas Red freely dissolved in solution.

Surface Plasmon Enhanced Sensitive Detection for Possible Signature of Majorana Fermions via a Hybrid Semiconductor Quantum Dot-Metal Nanoparticle System

PubMed Central

Chen, Hua-Jun; Zhu, Ka-Di

2015-01-01

In the present work, we theoretically propose an optical scheme to detect the possible signature of Majorana fermions via the optical pump-probe spectroscopy, which is very different from the current tunneling measurement based on electrical methods. The scheme consists of a metal nanoparticle and a semiconductor quantum dot coupled to a hybrid semiconductor/superconductor heterostructures. The results show that the probe absorption spectrum of the quantum dot presents a distinct splitting due to the existence of Majorana fermions. Owing to surface plasmon enhanced effect, this splitting will be more obvious, which makes Majorana fermions more easy to be detectable. The technique proposed here open the door for new applications ranging from robust manipulation of Majorana fermions to quantum information processing based on Majorana fermions. PMID:26310929

Light-Immune pH Sensor with SiC-Based Electrolyte-Insulator-Semiconductor Structure

NASA Astrophysics Data System (ADS)

Lin, Yi-Ting; Huang, Chien-Shiang; Chow, Lee; Lan, Jyun-Ming; Yang, Chia-Ming; Chang, Liann-Be; Lai, Chao-Sung

2013-12-01

An electrolyte-insulator-semiconductor (EIS) structure with high-band-gap semiconductor of silicon carbide is demonstrated as a pH sensor in this report. Two different sensing membranes, i.e., gadolinium oxide (Gd2O3) and hafnium oxide (HfO2), were investigated. The HfO2 film deposited by atomic layer deposition (ALD) at low temperature shows high pH sensing properties with a sensitivity of 52.35 mV/pH and a low signal of 4.95 mV due to light interference. The EIS structures with silicon carbide can provide better visible light immunity due to its high band gap that allows pH detection in an outdoor environment without degradation of pH sensitivity.

A polymeric-semiconductor-metal-complex hybrid photocatalyst for visible-light CO(2) reduction.

PubMed

Maeda, Kazuhiko; Sekizawa, Keita; Ishitani, Osamu

2013-10-03

A polymeric carbon nitride semiconductor is demonstrated to photocatalyse CO2 reduction to formic acid under visible light (λ > 400 nm) with a high turnover number (>200 for 20 hours) and selectivity (>80%), when coupled with a molecular ruthenium complex as a catalyst.

Evidence for Itinerant Carriers in an Anisotropic Narrow-Gap Semiconductor by Angle-Resolved Photoemission Spectroscopy.

PubMed

Ju, Sailong; Bai, Wei; Wu, Liming; Lin, Hua; Xiao, Chong; Cui, Shengtao; Li, Zhou; Kong, Shuai; Liu, Yi; Liu, Dayong; Zhang, Guobin; Sun, Zhe; Xie, Yi

2018-01-01

The ability to accurately determine the electronic structure of solids has become a key prerequisite for modern functional materials. For example, the precise determination of the electronic structure helps to balance the three thermoelectric parameters, which is the biggest challenge to design high-performance thermoelectric materials. Herein, by high-resolution, angle-resolved photoemission spectroscopy (ARPES), the itinerant carriers in CsBi 4 Te 6 (CBT) are revealed for the first time. CBT is a typical anisotropic, narrow-gap semiconductor used as a practical candidate for low-temperature thermoelectric applications, and p-doped CBT series show superconductivity at relatively low carrier concentrations. The ARPES results show a significantly larger bandwidth near the Fermi surface than calculations, which means the carriers transport anisotropically and itinerantly in CBT. It is reasonable to believe that these newly discovered features of carriers in narrow-gap semiconductors are promising for designing optimal thermoelectric materials and superconductors. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Narrowing of band gap at source/drain contact scheme of nanoscale InAs-nMOS

NASA Astrophysics Data System (ADS)

Mohamed, A. H.; Oxland, R.; Aldegunde, M.; Hepplestone, S. P.; Sushko, P. V.; Kalna, K.

2018-04-01

A multi-scale simulation study of Ni/InAs nano-scale contact aimed for the sub-14 nm technology is carried out to understand material and transport properties at a metal-semiconductor interface. The deposited Ni metal contact on an 11 nm thick InAs channel forms an 8.5 nm thick InAs leaving a 2.5 nm thick InAs channel on a p-type doped (1 × 1016 cm-3) AlAs0.47Sb0.53 buffer. The density functional theory (DFT) calculations reveal a band gap narrowing in the InAs at the metal-semiconductor interface. The one-dimensional (1D) self-consistent Poisson-Schrödinger transport simulations using real-space material parameters extracted from the DFT calculations at the metal-semiconductor interface, exhibiting band gap narrowing, give a specific sheet resistance of Rsh = 90.9 Ω/sq which is in a good agreement with an experimental value of 97 Ω/sq.

Loop-gap microwave resonator for hybrid quantum systems

NASA Astrophysics Data System (ADS)

Ball, Jason R.; Yamashiro, Yu; Sumiya, Hitoshi; Onoda, Shinobu; Ohshima, Takeshi; Isoya, Junichi; Konstantinov, Denis; Kubo, Yuimaru

2018-05-01

We designed a loop-gap microwave resonator for applications of spin-based hybrid quantum systems and tested it with impurity spins in diamond. Strong coupling with ensembles of nitrogen-vacancy (NV) centers and substitutional nitrogen (P1) centers was observed. These results show that loop-gap resonators are viable in the prospect of spin-based hybrid quantum systems, especially for an ensemble quantum memory or a quantum transducer.

An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB6

NASA Astrophysics Data System (ADS)

Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam; McQueen, Tyrel M.; Rosa, Priscila F. S.; Fisk, Zachary; Drichko, Natalia

2018-05-01

A necessary element for the predicted topological state in Kondo insulator SmB6 is the hybridization gap which opens in this compound at low temperatures. In this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. At the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity is enhanced.

Optoelectronic properties analysis of Ti-substituted GaP.

PubMed

Tablero, C

2005-11-08

A study using first principles of the electronic and optical properties of materials derived from a GaP host semiconductor where one Ti atom is substituted for one of the eight P atoms is presented. This material has a metallic intermediate band sandwiched between the valence and conduction bands of the host semiconductor for 0 < or = U < or = 8 eV where U is the Hubbard parameter. The potential of these materials is that when they are used as an absorber of photons in solar cells, the efficiency is increased significantly with respect to that of the host semiconductor. The results show that the main contribution to the intermediate band is the Ti atom and that this material can absorb photons of lower energy than that of the host semiconductor. The efficiency is increased with respect to that of the host semiconductor mainly because of the absorption from the intermediate to conduction band. As U increases, the contribution of the Ti-d orbitals to the intermediate band varies, increasing the d(z2) character at the bottom of the intermediate band.

Blending effect of 6,13-bis(triisopropylsilylethynyl) pentacene-graphene composite layers for flexible thin film transistors with a polymer gate dielectric.

PubMed

Basu, Sarbani; Adriyanto, Feri; Wang, Yeong-Her

2014-02-28

Solution processible poly(4-vinylphenol) is employed as a transistor dielectric material for low cost processing on flexible substrates at low temperatures. A 6,13-bis (triisopropylsilylethynyl) (TIPS) pentacene-graphene hybrid semiconductor is drop cast to fabricate bottom-gate and bottom-contact field-effect transistor devices on flexible and glass substrates under an ambient air environment. A few layers of graphene flakes increase the area in the conduction channel, and form bridge connections between the crystalline regions of the semiconductor layer which can change the surface morphology of TIPS pentacene films. The TIPS pentacene-graphene hybrid semiconductor-based organic thin film transistors (OTFTs) cross-linked with a poly(4-vinylphenol) gate dielectric exhibit an effective field-effect mobility of 0.076 cm(2) V(-1) s(-1) and a threshold voltage of -0.7 V at V(gs) = -40 V. By contrast, typical TIPS pentacene shows four times lower mobility of 0.019 cm(2) V(-1) s(-1) and a threshold voltage of 5 V. The graphene/TIPS pentacene hybrids presented in this paper can enhance the electrical characteristics of OTFTs due to their high crystallinity, uniform large-grain distribution, and effective reduction of crystal misorientation of the organic semiconductor layer, as confirmed by x-ray diffraction spectroscopy, atomic force microscopy, and optical microscopy studies.

Pseudo-Jahn-Teller Distortion in Two-Dimensional Phosphorus: Origin of Black and Blue Phases of Phosphorene and Band Gap Modulation by Molecular Charge Transfer.

PubMed

Chowdhury, Chandra; Jahiruddin, Sheik; Datta, Ayan

2016-04-07

Phosphorene (Pn) is stabilized as a layered material like graphite, yet it possess a natural direct band gap (Eg = 2.0 eV). Interestingly, unlike graphene, Pn exhibits a much richer phase diagram which includes distorted forms like the stapler-clip (black Pn, α form) and chairlike (blue Pn, β form) structures. The existence of these phases is attributed to pseudo-Jahn-Teller (PJT) instability of planar hexagonal P6(6-) rings. In both cases, the condition for vibronic instability of the planar P6(6-) rings is satisfied. Doping with electron donors like tetrathiafulvalene and tetraamino-tetrathiafulvalene and electron acceptors like tetracyanoquinodimethane and tetracyanoethylene convert blue Pn into N-type and black Pn into efficient P-type semiconductors, respectively. Interestingly, pristine blue Pn, an indirect gap semiconductor, gets converted into a direct gap semiconductor on electron or hole doping. Because of comparatively smaller undulation in blue Pn (with respect to black Pn), the van der Waals interactions between the dopants and blue Pn is stronger. PJT distortions for two-dimensional phosphorus provides a unified understanding of structural features and chemical reactivity in its different phases.

One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

NASA Astrophysics Data System (ADS)

Zacharias, Marios; Giustino, Feliciano

2016-08-01

Recently, Zacharias et al. [Phys. Rev. Lett. 115, 177401 (2015), 10.1103/PhysRevLett.115.177401] developed an ab initio theory of temperature-dependent optical absorption spectra and band gaps in semiconductors and insulators. In that work, the zero-point renormalization and the temperature dependence were obtained by sampling the nuclear wave functions using a stochastic approach. In the present work, we show that the stochastic sampling of Zacharias et al. can be replaced by fully deterministic supercell calculations based on a single optimal configuration of the atomic positions. We demonstrate that a single calculation is able to capture the temperature-dependent band-gap renormalization including quantum nuclear effects in direct-gap and indirect-gap semiconductors, as well as phonon-assisted optical absorption in indirect-gap semiconductors. In order to demonstrate this methodology, we calculate from first principles the temperature-dependent optical absorption spectra and the renormalization of direct and indirect band gaps in silicon, diamond, and gallium arsenide, and we obtain good agreement with experiment and with previous calculations. In this work we also establish the formal connection between the Williams-Lax theory of optical transitions and the related theories of indirect absorption by Hall, Bardeen, and Blatt, and of temperature-dependent band structures by Allen and Heine. The present methodology enables systematic ab initio calculations of optical absorption spectra at finite temperature, including both direct and indirect transitions. This feature will be useful for high-throughput calculations of optical properties at finite temperature and for calculating temperature-dependent optical properties using high-level theories such as G W and Bethe-Salpeter approaches.

New hybrid lead iodides: From one-dimensional chain to two-dimensional layered perovskite structure

NASA Astrophysics Data System (ADS)

Xiong, Kecai; Liu, Wei; Teat, Simon J.; An, Litao; Wang, Hao; Emge, Thomas J.; Li, Jing

2015-10-01

Two new hybrid lead halides (H2BDA)[PbI4] (1) (H2BDA=1,4-butanediammonium dication) and (HNPEIM)[PbI3] (2) (HNPEIM=N-​phenyl-ethanimidamidine cation) have been synthesized and structurally characterized. X-ray diffraction analyses reveal that compound 1 features a two-dimensional corner-sharing perovskite layer whereas compound 2 contains one-dimensional edge-sharing double chains. The N-​phenyl-ethanimidamidine cation within compound 2 was generated in-situ under solvothermal conditions. The optical absorption spectra collected at room temperature suggest that both compounds are semiconductors having direct band gaps, with estimated values of 2.64 and 2.73 eV for 1 and 2, respectively. Results from the density functional theory (DFT) calculations are consistent with the experimental data. Density of states (DOS) analysis reveals that in both compounds 1 and 2, the energy states in the valence band maximum region are iodine 5p atomic orbitals with a small contribution from lead 6s, while in the region of conduction band minimum, the major contributions are from the inorganic (Pb 6p atomic orbitals) and organic components (C and N 2p atomic orbitals) in compound 1 and 2, respectively.

Electronic structure of germanium selenide investigated using ultra-violet photo-electron spectroscopy

NASA Astrophysics Data System (ADS)

Mishra, P.; Lohani, H.; Kundu, A. K.; Patel, R.; Solanki, G. K.; Menon, Krishnakumar S. R.; Sekhar, B. R.

2015-07-01

The valence band electronic structure of GeSe single crystals has been investigated using angle resolved photoemission spectroscopy (ARPES) and x-ray photoelectron spectroscopy. The experimentally observed bands from ARPES, match qualitatively with our LDA-based band structure calculations along the Γ-Z, Γ-Y and Γ-T symmetry directions. The valence band maximum occurs nearly midway along the Γ-Z direction, at a binding energy of -0.5 eV, substantiating the indirect band gap of GeSe. Non-dispersive features associated with surface states and indirect transitions have been observed. The difference in hybridization of Se and Ge 4p orbitals leads to the variation of dispersion along the three symmetry directions. The predominance of the Se 4pz orbitals, evidenced from theoretical calculations, may be the cause for highly dispersive bands along the Γ-T direction. Detailed electronic structure analysis reveals the significance of the cation-anion 4p orbitals hybridization in the valence band dispersion of IV-VI semiconductors. This is the first comprehensive report of the electronic structure of a GeSe single crystal using ARPES in conjugation with theoretical band structure analysis.

Advances and Promises of Layered Halide Hybrid Perovskite Semiconductors.

PubMed

Pedesseau, Laurent; Sapori, Daniel; Traore, Boubacar; Robles, Roberto; Fang, Hong-Hua; Loi, Maria Antonietta; Tsai, Hsinhan; Nie, Wanyi; Blancon, Jean-Christophe; Neukirch, Amanda; Tretiak, Sergei; Mohite, Aditya D; Katan, Claudine; Even, Jacky; Kepenekian, Mikaël

2016-11-22

Layered halide hybrid organic-inorganic perovskites (HOP) have been the subject of intense investigation before the rise of three-dimensional (3D) HOP and their impressive performance in solar cells. Recently, layered HOP have also been proposed as attractive alternatives for photostable solar cells and revisited for light-emitting devices. In this review, we combine classical solid-state physics concepts with simulation tools based on density functional theory to overview the main features of the optoelectronic properties of layered HOP. A detailed comparison between layered and 3D HOP is performed to highlight differences and similarities. In the same way as the cubic phase was established for 3D HOP, here we introduce the tetragonal phase with D 4h symmetry as the reference phase for 2D monolayered HOP. It allows for detailed analysis of the spin-orbit coupling effects and structural transitions with corresponding electronic band folding. We further investigate the effects of octahedral tilting on the band gap, loss of inversion symmetry and possible Rashba effect, quantum confinement, and dielectric confinement related to the organic barrier, up to excitonic properties. Altogether, this paper aims to provide an interpretive and predictive framework for 3D and 2D layered HOP optoelectronic properties.

Hybrid device based on GaN nanoneedles and MEH-PPV/PEDOT:PSS polymer

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

Shin, Min Jeong; Gwon, Dong-Oh; Lee, Chan-Mi

2015-08-15

Highlights: • A hybrid device was demonstrated by using MEH-PPV, PEDOT:PSS, and GaN nanoneedles. • I–V curve of the hybrid device showed its rectification behaviour, similar to a diode. • EL peak originated by the different potential barriers at MEH-PPV and GaN interface. - Abstract: A hybrid device that combines the properties of organic and inorganic semiconductors was fabricated and studied. It incorporated poly[2-methoxy-5-(2-ethylhexyloxy)- 1,4-phenylenevinylene] (MEH-PPV) and poly(3,4-ethylenedioxythiophene):poly(styrenesulfonate) (PEDOT:PSS) as organic polymers and GaN nanoneedles as an inorganic semiconductor. Layers of the two polymers were spin coated on to the GaN nanoneedles. The one peak in the electroluminescence spectrum originatedmore » from the MEH-PPV layer owing to the different potential barriers of electrons and holes at its interface with the GaN nanoneedles. However, the photoluminescence spectrum showed peaks due to both GaN nanoneedles and MEH-PPV. Such hybrid structures, suitably developed, might be able to improve the efficiency of optoelectronic devices.« less

First principles calculations of electronic structure and magnetic properties of Cr-based magnetic semiconductors Al{sub 1-x}Cr{sub x}X (X=N, P, As, Sb)

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

Saeed, Y., E-mail: yasir_saeed54321@yahoo.co; Shaukat, A., E-mail: schaukat@gmail.co; Nazir, S., E-mail: nazirsafdar@gmail.co

2010-01-15

First principles calculations based on the density functional theory (DFT) within the local spin density approximation are performed to investigate the electronic structure and magnetic properties of Cr-based zinc blende diluted magnetic semiconductors Al{sub 1-x}Cr{sub x}X (X=N, P, As, Sb) for 0<=x<=0.50.The behaviour of magnetic moment of Al{sub 1-x}Cr{sub x}X at each Cr site as well as the change in the band gap value due to spin down electrons has been studied by increasing the concentration of Cr atom and through changing X from N to Sb. Furthermore, the role of p-d hybridization is analyzed in the electronic band structuremore » and exchange splitting of d-dominated bands. The interaction strength is stronger in Al{sub 1-x}Cr{sub x}N and becomes weaker in Al{sub 1-x}Cr{sub x}Sb. The band gap due to the spin down electrons decreases with the increased concentration of Cr in Al{sub 1-x}Cr{sub x}X, and as one moves down along the isoelectronic series in the group V from N to Sb. Our calculations also verify the half-metallic ferromagnetic character in Cr doped AlX. - Graphical abstract: The prototype structures of Cr doped AlX (X=N, P, As, Sb) compounds: (A) zinc blende AlP for x=0, (B) Cr{sub 1}Al{sub 7}P{sub 8} for x=0.125, (C) Cr{sub 1}Al{sub 3}P{sub 4} for x=0.25, (D) Cr{sub 1}Al{sub 1}P{sub 2} for x=0.5.« less

Protection of inorganic semiconductors for sustained, efficient photoelectrochemical water oxidation

DOE PAGES

Lichterman, Michael F.; Sun, Ke; Hu, Shu; ...

2015-10-25

Small-band-gap (E g < 2 eV) semiconductors must be stabilized for use in integrated devices that convert solar energy into the bonding energy of a reduced fuel, specifically H 2 (g) or a reduced-carbon species such as CH 3 OH or CH 4 . To sustainably and scalably complete the fuel cycle, electrons must be liberated through the oxidation of water to O 2 (g). Strongly acidic or strongly alkaline electrolytes are needed to enable efficient and intrinsically safe operation of a full solar-driven water-splitting system. But, under water-oxidation conditions, the small-band-gap semiconductors required for efficient cell operation aremore » unstable, either dissolving or forming insulating surface oxides. Here, we describe herein recent progress in the protection of semiconductor photoanodes under such operational conditions. We specifically describe the properties of two protective overlayers, TiO 2 /Ni and NiO x , both of which have demonstrated the ability to protect otherwise unstable semiconductors for > 100 h of continuous solar-driven water oxidation when in contact with a highly alkaline aqueous electrolyte (1.0 M KOH(aq)). Furthermore, the stabilization of various semiconductor photoanodes is reviewed in the context of the electronic characteristics and a mechanistic analysis of the TiO 2 films, along with a discussion of the optical, catalytic, and electronic nature of NiO x films for stabilization of semiconductor photoanodes for water oxidation.« less

Thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap semiconductors SiC, GaN, and ZnO

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

Huang, Zheng; Lü, Tie-Yu; Wang, Hui-Qiong

We have investigated the thermoelectric properties of the 3C, 2H, 4H, and 6H polytypes of the wide-band-gap(n-type) semiconductors SiC, GaN, and ZnO based on first-principles calculations and Boltzmann transport theory. Our results show that the thermoelectric performance increases from 3C to 6H, 4H, and 2H structures with an increase of hexagonality for SiC. However, for GaN and ZnO, their power factors show a very weak dependence on the polytype. Detailed analysis of the thermoelectric properties with respect to temperature and carrier concentration of 4H-SiC, 2H-GaN, and 2H-ZnO shows that the figure of merit of these three compounds increases with temperature,more » indicating the promising potential applications of these thermoelectric materials at high temperature. The significant difference of the polytype-dependent thermoelectric properties among SiC, GaN, and ZnO might be related to the competition between covalency and ionicity in these semiconductors. Our calculations may provide a new way to enhance the thermoelectric properties of wide-band-gap semiconductors through atomic structure design, especially hexagonality design for SiC.« less

GeAs and SiAs monolayers: Novel 2D semiconductors with suitable band structures

NASA Astrophysics Data System (ADS)

Zhou, Liqin; Guo, Yu; Zhao, Jijun

2018-01-01

Two dimensional (2D) materials provide a versatile platform for nanoelectronics, optoelectronics and clean energy conversion. Based on first-principles calculations, we propose a novel kind of 2D materials - GeAs and SiAs monolayers and investigate their atomic structure, thermodynamic stability, and electronic properties. The calculations show that monolayer GeAs and SiAs sheets are energetically and dynamically stable. Their small interlayer cohesion energies (0.191 eV/atom for GeAs and 0.178 eV/atom for SiAs) suggest easy exfoliation from the bulk solids that exist in nature. As 2D semiconductors, GeAs and SiAs monolayers possess band gap of 2.06 eV and 2.50 eV from HSE06 calculations, respectively, while their band gap can be further engineered by the number of layers. The relatively small and anisotropic carrier effective masses imply fast electric transport in these 2D semiconductors. In particular, monolayer SiAs is a direct gap semiconductor and a potential photocatalyst for water splitting. These theoretical results shine light on utilization of monolayer or few-layer GeAs and SiAs materials for the next-generation 2D electronics and optoelectronics with high performance and satisfactory stability.

An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB 6

DOE PAGES

Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam; ...

2017-11-22

A necessary element for the predicted topological state in Kondo insulator SmB 6 is the hybridization gap which opens in this compound at low temperatures. Here, in this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. Lastly, at the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity ismore » enhanced.« less

An effect of Sm vacancies on the hybridization gap in topological Kondo insulator candidate SmB 6

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

Valentine, Michael E.; Koohpayeh, Seyed; Phelan, W. Adam

A necessary element for the predicted topological state in Kondo insulator SmB 6 is the hybridization gap which opens in this compound at low temperatures. Here, in this work, we present a comparative study of the in-gap density of states due to Sm vacancies by Raman scattering spectroscopy and heat capacity for samples where the number of Sm vacancies is equal to or below 1%. We demonstrate that hybridization gap is very sensitive to the presence of Sm vacancies. Lastly, at the amount of vacancies above 1% the gap fills in with impurity states and low temperature heat capacity ismore » enhanced.« less

Nanoparticle Solutions for Printed Electronics

DTIC Science & Technology

2013-09-19

the printed semiconductor materials and their nanoparticle and colloidal precursors. Without this basic knowledge, further development and the...titania, silica ) were investigated in the production of complementary inks for complex devices. These were either obtained commercially in...layers were also deposited on borosilicate glass and silicon wafers. In the photovoltaic program, hybrid inorganic-organic semiconductor combinations

In situ growth of metal particles on 3D urchin-like WO3 nanostructures.

PubMed

Xi, Guangcheng; Ye, Jinhua; Ma, Qiang; Su, Ning; Bai, Hua; Wang, Chao

2012-04-18

Metal/semiconductor hybrid materials of various sizes and morphologies have many applications in areas such as catalysis and sensing. Various organic agents are necessary to stabilize metal nanoparticles during synthesis, which leads to a layer of organic compounds present at the interfaces between the metal particles and the semiconductor supports. Generally, high-temperature oxidative treatment is used to remove the organics, which can extensively change the size and morphology of the particles, in turn altering their activity. Here we report a facile method for direct growth of noble-metal particles on WO(3) through an in situ redox reaction between weakly reductive WO(2.72) and oxidative metal salts in aqueous solution. This synthetic strategy has the advantages that it takes place in one step and requires no foreign reducing agents, stabilizing agents, or pretreatment of the precursors, making it a practical method for the controlled synthesis of metal/semiconductor hybrid nanomaterials. This synthetic method may open up a new way to develop metal-nanoparticle-loaded semiconductor composites. © 2012 American Chemical Society

Lattice matched semiconductor growth on crystalline metallic substrates

DOEpatents

Norman, Andrew G; Ptak, Aaron J; McMahon, William E

2013-11-05

Methods of fabricating a semiconductor layer or device and said devices are disclosed. The methods include but are not limited to providing a metal or metal alloy substrate having a crystalline surface with a known lattice parameter (a). The methods further include growing a crystalline semiconductor alloy layer on the crystalline substrate surface by coincident site lattice matched epitaxy. The semiconductor layer may be grown without any buffer layer between the alloy and the crystalline surface of the substrate. The semiconductor alloy may be prepared to have a lattice parameter (a') that is related to the lattice parameter (a). The semiconductor alloy may further be prepared to have a selected band gap.

Dye-Sensitized Approaches to Photovoltaics

NASA Astrophysics Data System (ADS)

Grätzel, Michael

2008-03-01

Sensitization of wide band-gap semiconductors to photons of energy less than the band-gap is a key step in two technically important processes - panchromatic photography and photoelectrochemical solar cells. In both cases the photosensitive species is not the semiconductor - silver halide or metal oxide - but rather an electrochemically active dye. The gap between the highest occupied molecular level (HOMO) and the lowest unoccupied molecular level (LUMO) is less than the band-gap of the semiconductor with which it is associated. It can therefore absorb light of a wavelength longer than that to which the semiconductor itself is sensitive. The electrochemical process is initiated when the dye molecule relaxes from its photoexcited level by electron injection into the semiconductor, which therefore acts as a photoanode. If the dye is in contact with a redox electrolyte, the negative charge represented by the lost electron can be recovered from the reduced state of the redox system, which in return is regenerated by charge transfer from a cathode. An external load completes the electrical circuit. The system therefore represents a conversion of the energy of absorbed photons into an electrical current by a regenerative device in every functional respect analogous to a solid-state photovoltaic cell. As in any engineering system, choice of materials, their optimization and their synergy are essential to efficient operation. While a semiconductor-electrolyte contact is analogous to a Schottky contact, in that a barrier is established between two materials of different conduction mechanism, with the possibility of optical absorption, charge carrier pair generation and separation, it should be remembered that the photogenerated valence band hole in the semiconductor represents a powerful oxidizing agent. Given that the band-gap is related to the strength and therefore the stability of chemical bonding within the semiconductor, for narrow-gap materials the most likely reaction of such a hole is the photocorrosion of the semiconductor itself. However, only relatively narrow band-gap materials have an effective optical absorption through the visible spectrum, towards and into the infra-red. Materials with an optimal band-gap match to the solar spectrum, of the order of 1.5eV, are therefore electrochemically unstable. A stable photoelectrochemical cell, without some process of optical sensitization, and necessarily using a wide-gap semiconductor is sensitive only to the ultra-violet limit of the visible spectrum. Over recent years a suitable combination of semiconductor and sensitizer has been identified and optimized, so that now a solar spectrum conversion efficiency of over 11% has been verified in a sensitized photoelectrochemical device. One key to such an efficient system is the suppression of recombination losses. When the excited dye relaxes by electron loss, the separated charge carriers find themselves on opposite sides of a phase barrier -- the electron within the solid-state semiconductor, the positive charge externally, in association with the dye molecule. There is no valence---band involvement in the process, so the system represents a majority-carrier device, avoiding one of the major loss mechanisms in conventional photovoltaics. In consequence also a highly-disordered, even porous, semiconductor structure is acceptable, enabling surface adsorption of a sufficient concentration of the dye to permit total optical absorption of incident light of photon energy greater than the HOMO-LUMO gap of the dye molecule. The accepted wide-band semiconductor for photoelectrochemical applications is titanium dioxide in the anatase crystal structure. The size of the nanocrystals making up the semiconductor photoanode can be determined by hydrothermal processing of a precursor sol, and the film can be deposited on a transparent conducting oxide (TCO) substrate by any convenient thin-film process such as screen printing or tape casting. The preferred dye system is inspired by the natural processes involving chlorophyll, the coloring material in plants on which all earthly life depends. Chlorophyll is an organometallic dye, with a metal ion, Mg, within a porphyrin cage of nitrogen atoms. The synthetic chemist of course can select any convenient metal within the periodic table, and experience shows that ruthenium has the optimal properties expected. A ruthenium-pyridyl complex provides the chromophore of the dye, with the HOMO-LUMO gap, and thence the absorption spectrum bring modified by substitution with thiocyanide groups. Chemisorptive attachment of the dye to the metal oxide surface is obtained by carboxyl groups attached to the pyridyl components. The energetics of the dye is such that the LUMO level is just above the conduction band edge of the semiconductor, enabling relaxation by electron injection as required. A satisfactory electroactive dye structure, with good attachment properties and a wide optical absorption spectrum is therefore a sophisticated molecular engineering product. The electrolyte is also an optimized electrochemical system. The basic redox behavior is provided by the iodine/iodide system, with the advantage that the ions, both oxidized and reduced are relatively small, and therefore mobile in the supporting electrolyte. Energy losses due to slow diffusion are minimized. Early experiments used aqueous electrolytes, though with limited cell lifetime due to hydrolysis of the chemisorptive dye---semiconductor bond. A wide range of organic systems were therefore investigated, with the present favored formulation being based on imidazole salts. These have the additional advantage of low vapor pressure, very necessary as the photoactive sites under mid---day sun illumination may reach 80 C or higher. Low losses at the cathode counterelectrode are also a requirement for cell efficiency. The cathode is not necessarily transparent, and prototype cells on thin metal foils have been produced. However a TCO on glass or polymer counterelectrode is widely used. In either case suitable electrocatalytic behavior is required and frequently a nanodispersed Pt precipitated from haxachloride solution is employed. It is by now evident that the achievement of an industrially-competitive sensitized photoelectrochemical solar cell is the result of the optimization of several components, associated obviously with their effective synergy. Each change of a single component has repercussions on the choice and performance of others. However as already mentioned an efficiency of over 11% has now been certified, and a stability of over 14,000 hours under accelerated testing with continuous simulated AM1.5 illumination was recently reported. In consequence there is increasing confidence on the part of industry. Several licensees of EPFL patents on dye---sensitized photovoltaic systems are now preparing for large-scale production. G24 Innovations PLC in Wales is commissioning a manufacturing plant, and Dyesol PLC in Australia is making available the required materials on an industrial scale. In conclusion, then, it can be stated that the DSC system is much more than a fascinating scientific artifact illustrating charge-transfer mechanisms at electrochemical interfaces; an efficiency and reliability with industrial credibility have been demonstrated and verified, and a significant role in competition with other photosystems can be foreseen.

Electronic and Optical Properties of Core/Shell Pb16X16/Cd52X52 (X =S, Se, Te) Quantum Dots

NASA Astrophysics Data System (ADS)

Tamukong, Patrick; Mayo, Michael; Kilina, Svetlana

2015-03-01

The electronic and optoelectronic properties of semiconductor quantum dots (QDs) are mediated by surface defects due to the presence of dangling bonds producing trap states within the HOMO-LUMO energy gap, and contributing to fluorescence quenching. Surface capping ligands are generally used to alleviate this problem and increase the quantum yields of QDs. An alternative way is to synthesize core-shell QD structures; i.e., a QD core with a shell of another semiconductor material. We have investigated the effects of Cd52X52 shells on the photoexcited dynamics of Pb16X16 (X =S, Se, Te) QDs. The thin (~ 0.50 nm) shells were found to result largely in type I core/shell structures and a blue shift of the absorption spectra. Our studies revealed fairly strong core-shell hybridization in the electronic states close to the conduction band (CB) edge for Pb16S16andPb16Se16 cores, whereas for the Pb16Te16 core, such CB states were largely shell-like in nature. Nonadiabatic DFT-based dynamics, coupled with the surface hopping method, was used to study the effects of the core and shell compositions on energy relaxation rates in these systems.

Semiconductor of spinons: from Ising band insulator to orthogonal band insulator.

PubMed

Farajollahpour, T; Jafari, S A

2018-01-10

We use the ionic Hubbard model to study the effects of strong correlations on a two-dimensional semiconductor. The spectral gap in the limit where on-site interactions are zero is set by the staggered ionic potential, while in the strong interaction limit it is set by the Hubbard U. Combining mean field solutions of the slave spin and slave rotor methods, we propose two interesting gapped phases in between: (i) the insulating phase before the Mott phase can be viewed as gapping a non-Fermi liquid state of spinons by the staggered ionic potential. The quasi-particles of underlying spinons are orthogonal to physical electrons, giving rise to the 'ARPES-dark' state where the ARPES gap will be larger than the optical and thermal gap. (ii) The Ising insulator corresponding to ordered phase of the Ising variable is characterized by single-particle excitations whose dispersion is controlled by Ising-like temperature and field dependences. The temperature can be conveniently employed to drive a phase transition between these two insulating phases where Ising exponents become measurable by ARPES and cyclotron resonance. The rare earth monochalcogenide semiconductors where the magneto-resistance is anomalously large can be a candidate system for the Ising band insulator. We argue that the Ising and orthogonal insulating phases require strong enough ionic potential to survive the downward renormalization of the ionic potential caused by Hubbard U.

Semiconductor of spinons: from Ising band insulator to orthogonal band insulator

NASA Astrophysics Data System (ADS)

Farajollahpour, T.; Jafari, S. A.

2018-01-01

We use the ionic Hubbard model to study the effects of strong correlations on a two-dimensional semiconductor. The spectral gap in the limit where on-site interactions are zero is set by the staggered ionic potential, while in the strong interaction limit it is set by the Hubbard U. Combining mean field solutions of the slave spin and slave rotor methods, we propose two interesting gapped phases in between: (i) the insulating phase before the Mott phase can be viewed as gapping a non-Fermi liquid state of spinons by the staggered ionic potential. The quasi-particles of underlying spinons are orthogonal to physical electrons, giving rise to the ‘ARPES-dark’ state where the ARPES gap will be larger than the optical and thermal gap. (ii) The Ising insulator corresponding to ordered phase of the Ising variable is characterized by single-particle excitations whose dispersion is controlled by Ising-like temperature and field dependences. The temperature can be conveniently employed to drive a phase transition between these two insulating phases where Ising exponents become measurable by ARPES and cyclotron resonance. The rare earth monochalcogenide semiconductors where the magneto-resistance is anomalously large can be a candidate system for the Ising band insulator. We argue that the Ising and orthogonal insulating phases require strong enough ionic potential to survive the downward renormalization of the ionic potential caused by Hubbard U.

Rapid Three-Dimensional Printing in Water Using Semiconductor-Metal Hybrid Nanoparticles as Photoinitiators.

PubMed

Pawar, Amol Ashok; Halivni, Shira; Waiskopf, Nir; Ben-Shahar, Yuval; Soreni-Harari, Michal; Bergbreiter, Sarah; Banin, Uri; Magdassi, Shlomo

2017-07-12

Additive manufacturing processes enable fabrication of complex and functional three-dimensional (3D) objects ranging from engine parts to artificial organs. Photopolymerization, which is the most versatile technology enabling such processes through 3D printing, utilizes photoinitiators that break into radicals upon light absorption. We report on a new family of photoinitiators for 3D printing based on hybrid semiconductor-metal nanoparticles. Unlike conventional photoinitiators that are consumed upon irradiation, these particles form radicals through a photocatalytic process. Light absorption by the semiconductor nanorod is followed by charge separation and electron transfer to the metal tip, enabling redox reactions to form radicals in aerobic conditions. In particular, we demonstrate their use in 3D printing in water, where they simultaneously form hydroxyl radicals for the polymerization and consume dissolved oxygen that is a known inhibitor. We also demonstrate their potential for two-photon polymerization due to their giant two-photon absorption cross section.

Coherent control of optical absorption and the energy transfer pathway of an infrared quantum dot hybridized with a VO2 nanoparticle

NASA Astrophysics Data System (ADS)

Hatef, Ali; Zamani, Naser; Johnston, William

2017-04-01

We systematically investigate the optical response of a semiconductor quantum dot (QD) hybridized with a vanadium dioxide nanoparticle (VO2NP) in the infrared (IR) region. The VO2NP features a semiconductor to metal phase change characteristic below and above a critical temperature that leads to an abrupt change in the particle’s optical properties. This feature means that the QD-VO2NP hybrid system can support the coherent coupling of exciton-polaritons and exciton-plasmon polaritons in the semiconductor and metal phases of the VO2NP, respectively. In our calculations, the VO2NP phase transition is modelled with a filling fraction (f), representing the fraction of the VO2NP in the metallic phase. The phase transition is driven by the hybrid system’s interaction with a continuous wave (CW) IR laser field. In this paper, we show how control over the filling fraction results in the enhancement or suppression of the QD’s linear absorption. These variations in the QD absorption is due to dramatic changes in the effective local field experienced by the QD and the non-radiative energy transfer from the QD to the VO2NP. The presented results have the potential to be applied to the design of thermal sensors at the nanoscale.

Seed-induced growth of flower-like Au-Ni-ZnO metal-semiconductor hybrid nanocrystals for photocatalytic applications.

PubMed

Chen, Yuanzhi; Zeng, Deqian; Cortie, Michael B; Dowd, Annette; Guo, Huizhang; Wang, Junbao; Peng, Dong-Liang

2015-03-25

The combination of metal and semiconductor components in nanoscale to form a hybrid nanocrystal provides an important approach for achieving advanced functional materials with special optical, magnetic and photocatalytic functionalities. Here, a facile solution method is reported for the synthesis of Au-Ni-ZnO metal-semiconductor hybrid nanocrystals with a flower-like morphology and multifunctional properties. This synthetic strategy uses noble and magnetic metal Au@Ni nanocrystal seeds formed in situ to induce the heteroepitaxial growth of semiconducting ZnO nanopyramids onto the surface of metal cores. Evidence of epitaxial growth of ZnO{0001} facets on Ni {111} facets is observed on the heterojunction, even though there is a large lattice mismatch between the semiconducting and magnetic components. Adjustment of the amount of Au and Ni precursors can control the size and composition of the metal core, and consequently modify the surface plasmon resonance (SPR) and magnetic properties. Room-temperature superparamagnetic properties can be achieved by tuning the size of Ni core. The as-prepared Au-Ni-ZnO nanocrystals are strongly photocatalytic and can be separated and re-cycled by virtue of their magnetic properties. The simultaneous combination of plasmonic, semiconducting and magnetic components within a single hybrid nanocrystal furnishes it multifunctionalities that may find wide potential applications. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

TiO2 film/Cu2O microgrid heterojunction with photocatalytic activity under solar light irradiation.

PubMed

Zhang, Junying; Zhu, Hailing; Zheng, Shukai; Pan, Feng; Wang, Tianmin

2009-10-01

Coupling a narrow-band-gap semiconductor with TiO(2) is an effective method to produce photocatalysts that work under UV-vis light irradiation. Usually photocatalytic coupled-semiconductors exist mainly as powders, and photocatalytic activity is only favored when a small loading amount of narrow-band-gap semiconductor is used. Here we propose a heavy-loading photocatalyst configuration in which 51% of the surface of the TiO(2) film is covered by a Cu(2)O microgrid. The coupled system shows higher photocatalytic activity under solar light irradiation than TiO(2) and Cu(2)O films. This improved performance is due to the efficient charge transfer between the two phases and the similar opportunity each has to be exposed to irradiation and adsorbates.

Electronic structure and optical properties of Si, Ge and diamond in the lonsdaleite phase.

PubMed

De, Amrit; Pryor, Craig E

2014-01-29

Crystalline semiconductors may exist in different polytypic phases with significantly different electronic and optical properties. In this paper, we calculate the electronic structure and optical properties of diamond, Si and Ge in the lonsdaleite (hexagonal diamond) phase using a transferable model empirical pseudopotential method with spin–orbit interactions. We calculate their band structures and extract various relevant parameters. Differences between the cubic and hexagonal phases are highlighted by comparing their densities of states. While diamond and Si remain indirect gap semiconductors in the lonsdaleite phase, Ge transforms into a direct gap semiconductor with a much smaller bandgap. We also calculate complex dielectric functions for different optical polarizations and find strong optical anisotropy. We further provide expansion parameters for the dielectric functions in terms of Lorentz oscillators.

Unsaturated Mn complex decorated hybrid thioarsenates: Syntheses, crystal structures and physical properties

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

Yue, Cheng-Yang; State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002; Lei, Xiao-Wu, E-mail: xwlei_jnu@163.com

2016-03-15

The incorporation of unsaturated [Mn(1,2-dap)]{sup 2+}, [Mn(1,2-dap){sub 2}]{sup 2+}, [Mn(2,2-bipy)]{sup 2+} (1,2-dap=1,2-diaminopropane) complex cations with thioarsenate anions of [As{sup III}S{sub 3}]{sup 3−} and [As{sup V}S{sub 4}]{sup 3−} led to three new hybrid manganese thioarsenates, namely, [Mn(1,2-dap)]{sub 2}MnAs{sub 2}S{sub 6} (1), [Mn(1,2-dap){sub 2}]{[Mn(1,2-dap)]_2As_2S_8} (2) and (NH{sub 4})[Mn(2,2-bipy){sub 2}]AsS{sub 4} (3). In compound 1, the unsaturated [Mn(1,2-dap)]{sup 2+} complexes, [MnS{sub 4}]{sup 6−} tetrahedra and [As{sup III}S{sub 3}]{sup 3−} trigonal-pyramids are condensed to form the 1D [Mn(1,2-dap)]{sub 2}MnAs{sub 2}S{sub 6} chain, whereas compound 2 features 2D layer composed of [Mn(1,2-dap)]{sup 2+} and [Mn(1,2-dap){sub 2}]{sup 2+} complexes as well as [As{sup V}S{sub 4}]{sup 3−}more » tetrahedral units. For compound 3, two [As{sup V}S{sub 4}]{sup 3−} anions bridge two [Mn(2,2-bipy)]{sup 2+} complex cations into a butterfly like {[Mn(2,2-bipy)]_2As_2S_8}{sup 2−} anionic unit. Magnetic measurements indicate the ferrimagnetic behavior for compound 1 and antiferromagnetic (AF) behaviors for compounds 2–3. The UV–vis diffuse-reflectance measurements and electronic structural calculations based on density functional theory (DFT) revealed the title compounds belong to semiconductors with band gaps of 2.63, 2.21, and 1.97 eV, respectively. The narrow band-gap of compound 3 led to the efficient and stable photocatalytic degradation activity over organic pollutant than N-doped P25 under visible light irradiation. - Highlights: Three new hybrid manganese thioarsenates have been prepared and structurally characterized. These hybrid phases feature interesting magnetic and visible light responding photocatalytic properties.« less

Electronic Structure of I-M8Ga16Sn30 (M = Ba, Sr, Yb) by First-Principles Calculation

NASA Astrophysics Data System (ADS)

Wang, Jin-song; Liu, Hong-xia; Deng, Shuping; Li, De-cong; Shen, Lan-xian; Cheng, Feng; Deng, Shu-kang

2017-05-01

Sn-based clathrates possess excellent thermoelectric properties ascribed to their higher Seebeck coefficient and lower thermal conductivity. Guest atoms significantly modulate the thermoelectric properties of Sn-based calculates because of their diverse atomic radius and interactions with framework atoms. Thus, we explored the electronic structure of I-M8Ga16Sn30 (M = Ba, Sr, Yb) by first-principles calculation. Results revealed significant differences between Yb8Ga16Sn30 and M8Ga16Sn30 (M = Ba, Sr,). In particular, the Yb-filled compound substitution possesses lowest formation energy and the off-center distance of the Yb atom is the largest compared with the other structures. I-M8Ga16Sn30 (M = Ba, Sr, Yb) is an indirect band gap semiconductor, and the enhanced hybridization effect between the guest and framework atoms' orbits exists because the Yb f orbit results in a decrease in band gap. Ba- and Sr-filled clathrates have similar valence bands but slightly different conduction bands; however, Yb8Ga16Sn30 possess the spiculate density of states near the Fermi level that reveals excellent thermoelectric properties.

Electronic structure of Ag7GeS5I superionic compound

NASA Astrophysics Data System (ADS)

Bletskan, Dmytro; Studenyak, Ihor; Bletskan, Mykhailo; Vakulchak, Vasyl

2018-05-01

This paper presents the originally results of ab initio calculations of electronic structure, total and partial densities of electronic states as well as electronic charge density distribution of Ag7GeS5I crystal performed within the density functional theory (DFT) in the local density approximation (LDA) for exchange-correlation potential. According to performed calculations, Ag7GeS5I is the direct-gap semiconductor with the valence band top and the conductivity band bottom in the Γ point of Brillouin zone. The band gap width calculated in the LDA-approximation is Egd = 0.73 eV. The analysis of total and partial densities of electronic states allow us to identify the atomic orbital contributions into the crystal orbitals as well as the formation data of chemical bond in the studied crystal. In the top part of Ag7GeS5I valence band it was revealed the considerable mixing (hybridization) of the occupied d-states of Ag noble metal and the delocalized p-states of sulfur and iodine, which is undoubtedly associated with the covalent character of chemical bond between S, I atoms and noble metal atom.

Core x-ray spectra in semiconductors and the Mahan-Nozieres-De Dominicis model

NASA Astrophysics Data System (ADS)

Livins, Peteris

1998-10-01

The Mahan-Nozières-De Dominicis (MND) model of core x-ray spectra is examined for semiconductors. Due to the finite band gap, the Anderson orthogonality does not occur, and thus spectra near the band edge can be calculated without the shakeup contribution. For semiconductors, and not only for metals, we investigate whether the remaining many-particle dynamic exchange effect of the MND model, or so-called replacement, can significantly alter x-ray spectral shapes near the band edge from those obtained from a straightforward final-state rule. For both emission and absorption, in the absence of shakeup, an exact formulation suitable for materials with band structure is discussed. A numerical model for a semiconductor with a 1-eV band gap demonstrates the band-edge modifications, and shows a 50% effect at the band edge, indicating that this dynamic exchange effect can be significant and should be considered in any specific emission or absorption calculation for a semiconductor. Although the ineffectiveness of the orthogonality theorem in semiconductors is emphasized, a suppression near the band edge also remains a possibility. Included is a discussion on the breakdown of the final-state rule. In addition, connection is made to the determinantal approach of Ohtaka and Tanabe.

Electron counting and a large family of two-dimensional semiconductors

NASA Astrophysics Data System (ADS)

Miao, Maosheng; Botana, Jorge; Zurek, Eva; Liu, Jingyao; Yang, Wen

Two-dimensional semiconductors (2DSC) are currently the focus of many studies, thanks to their novel and superior transport properties that may greatly influence future electronic devices. The potential applications of 2DSCs range from low-dimensional electronics, topological insulators and vallytronics all the way to novel photolysis. However, compared with the conventional semiconductors that are comprised of main group elements and cover a large range of band gaps and lattice constants, the choice of 2D materials is very limited. In this work, we propose and demonstrate a large family of 2DSCs, all adopting the same structure and consisting of only main group elements. Using advanced density functional calculations, we demonstrate the attainability of these materials, and show that they cover a large range of lattice constants, band gaps and band edge states, making them good candidate materials for heterojunctions. This family of two dimensional materials may be instrumental in the fabrication of 2DSC devices that may rival the currently employed 3D semiconductors.

Frequency response control of semiconductor laser by using hybrid modulation scheme.

PubMed

Mieda, Shigeru; Yokota, Nobuhide; Isshiki, Ryuto; Kobayashi, Wataru; Yasaka, Hiroshi

2016-10-31

A hybrid modulation scheme that simultaneously applies the direct current modulation and intra-cavity loss modulation to a semiconductor laser is proposed. Both numerical calculations using rate equations and experiments using a fabricated laser show that the hybrid modulation scheme can control the frequency response of the laser by changing a modulation ratio and time delay between the two modulations. The modulation ratio and time delay provide the degree of signal mixing of the two modulations and an optimum condition is found when a non-flat frequency response for the intra-cavity loss modulation is compensated by that for the direct current modulation. We experimentally confirm a 8.64-dB improvement of the modulation sensitivity at 20 GHz compared with the pure direct current modulation with a 0.7-dB relaxation oscillation peak.

A metallic metal oxide (Ti5O9)-metal oxide (TiO2) nanocomposite as the heterojunction to enhance visible-light photocatalytic activity

NASA Astrophysics Data System (ADS)

Li, L. H.; Deng, Z. X.; Xiao, J. X.; Yang, G. W.

2015-06-01

Coupling titanium dioxide (TiO2) with other semiconductors is a popular method to extend the optical response range of TiO2 and improve its photon quantum efficiency, as coupled semiconductors can increase the separation rate of photoinduced charge carriers in photocatalysts. Differing from normal semiconductors, metallic oxides have no energy gap separating occupied and unoccupied levels, but they can excite electrons between bands to create a high carrier mobility to facilitate kinetic charge separation. Here, we propose the first metallic metal oxide-metal oxide (Ti5O9-TiO2) nanocomposite as a heterojunction for enhancing the visible-light photocatalytic activity of TiO2 nanoparticles and we demonstrate that this hybridized TiO2-Ti5O9 nanostructure possesses an excellent visible-light photocatalytic performance in the process of photodegrading dyes. The TiO2-Ti5O9 nanocomposites are synthesized in one step using laser ablation in liquid under ambient conditions. The as-synthesized nanocomposites show strong visible-light absorption in the range of 300-800 nm and high visible-light photocatalytic activity in the oxidation of rhodamine B. They also exhibit excellent cycling stability in the photodegrading process. A working mechanism for the metallic metal oxide-metal oxide nanocomposite in the visible-light photocatalytic process is proposed based on first-principle calculations of Ti5O9. This study suggests that metallic metal oxides can be regarded as partners for metal oxide photocatalysts in the construction of heterojunctions to improve photocatalytic activity.

A metallic metal oxide (Ti5O9)-metal oxide (TiO2) nanocomposite as the heterojunction to enhance visible-light photocatalytic activity.

PubMed

Li, L H; Deng, Z X; Xiao, J X; Yang, G W

2015-01-26

Coupling titanium dioxide (TiO2) with other semiconductors is a popular method to extend the optical response range of TiO2 and improve its photon quantum efficiency, as coupled semiconductors can increase the separation rate of photoinduced charge carriers in photocatalysts. Differing from normal semiconductors, metallic oxides have no energy gap separating occupied and unoccupied levels, but they can excite electrons between bands to create a high carrier mobility to facilitate kinetic charge separation. Here, we propose the first metallic metal oxide-metal oxide (Ti5O9-TiO2) nanocomposite as a heterojunction for enhancing the visible-light photocatalytic activity of TiO2 nanoparticles and we demonstrate that this hybridized TiO2-Ti5O9 nanostructure possesses an excellent visible-light photocatalytic performance in the process of photodegrading dyes. The TiO2-Ti5O9 nanocomposites are synthesized in one step using laser ablation in liquid under ambient conditions. The as-synthesized nanocomposites show strong visible-light absorption in the range of 300-800 nm and high visible-light photocatalytic activity in the oxidation of rhodamine B. They also exhibit excellent cycling stability in the photodegrading process. A working mechanism for the metallic metal oxide-metal oxide nanocomposite in the visible-light photocatalytic process is proposed based on first-principle calculations of Ti5O9. This study suggests that metallic metal oxides can be regarded as partners for metal oxide photocatalysts in the construction of heterojunctions to improve photocatalytic activity.

Hybrid photonic-plasmonic crystal nanocavity sensors

NASA Astrophysics Data System (ADS)

Cheng, Pi-Ju; Chiang, Chih-Kai; Chou, Bo-Tsun; Huang, Zhen-Ting; Ku, Yun-Cheng; Kuo, Mao-Kuen; Hsu, Jin-Chen; Lin, Tzy-Rong

2018-02-01

We have investigated a hybrid photonic-plasmonic crystal nanocavity consisting of a silicon grating nanowire adjacent to a metal surface with a gain gap between them. The hybrid plasmonic cavity modes are highly confined in the gap due to the strong coupling of the photonic crystal cavity modes and the surface plasmonic gap modes. Using finite-element method (FEM), guided modes of the hybrid plasmonic waveguide (WG) were numerically determined at a wavelength of 1550 nm. The modal characteristics such as WG confinement factors and modal losses of the fundamental hybrid plasmonic modes were obtained as a function of groove depth at various gap heights. Furthermore, the band structure of the hybrid crystal modes corresponding to a wide band gap of 17.8 THz is revealed. To enclose the optical energy effectively, a single defect was introduced into the hybrid crystal. At a deep subwavelength defect length as small as 270 nm, the resonant mode exhibits a high quality factor of 567 and an ultrasmall mode volume of 1.9 × 10- 3 ( λ/ n eff)3 at the resonance wavelength of 1550 nm. Compared to conventional photonic crystal nanowire cavities in the absence of a metal surface, the factor Q/ V m is significantly enhanced by about 15 times. The designed hybrid photonic-plasmonic cavity sensors exhibit distinguished characteristics such as sensitivity of 443 nm/RIU and figure of merit of 129. The proposed nanocavities open new possibilities for various applications with strong light-matter interaction, such as biosensors and nanolasers.

Carbon phosphide monolayers with superior carrier mobility

NASA Astrophysics Data System (ADS)

Wang, Gaoxue; Pandey, Ravindra; Karna, Shashi P.

2016-04-01

Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization method and density functional theory which predict three geometrically different phases of the carbon phosphide (CP) monolayer consisting of sp2 hybridized C atoms and sp3 hybridized P atoms in hexagonal networks. Two of the phases, referred to as α-CP and β-CP with puckered or buckled surfaces are semiconducting with highly anisotropic electronic and mechanical properties. More remarkably, they have the lightest electrons and holes among the known 2D semiconductors, yielding superior carrier mobility. The γ-CP has a distorted hexagonal network and exhibits a semi-metallic behavior with Dirac cones. These theoretical findings suggest that the binary CP monolayer is a yet unexplored 2D material holding great promise for applications in high-performance electronics and optoelectronics.Two dimensional (2D) materials with a finite band gap and high carrier mobility are sought after materials from both fundamental and technological perspectives. In this paper, we present the results based on the particle swarm optimization method and density functional theory which predict three geometrically different phases of the carbon phosphide (CP) monolayer consisting of sp2 hybridized C atoms and sp3 hybridized P atoms in hexagonal networks. Two of the phases, referred to as α-CP and β-CP with puckered or buckled surfaces are semiconducting with highly anisotropic electronic and mechanical properties. More remarkably, they have the lightest electrons and holes among the known 2D semiconductors, yielding superior carrier mobility. The γ-CP has a distorted hexagonal network and exhibits a semi-metallic behavior with Dirac cones. These theoretical findings suggest that the binary CP monolayer is a yet unexplored 2D material holding great promise for applications in high-performance electronics and optoelectronics. Electronic supplementary information (ESI) available: Fig. S1 cohesive energy and structure of the CP monolayer with various stoichiometric compositions obtained using CALYPSO, Fig. S2 history of CALYPSO steps and structure of the CP monolayer, Fig. S3 phonon dispersion with DFT-D2 functional, Fig. S4 band structure for β-CP using the DFT-PBE and DFT-D2 functional forms, Fig. S5 strain energy curves, Fig. S6 projected band structure for α-CP, Fig. S7 projected band structure for β-CP, Fig. S8 projected band structure for γ-CP, Fig. S9 band structures obtained with the GGA-PBE and HSE06 functional; Table S1 lattice parameters with the DFT-D2 functional form; Video S1 AIMD simulation of α-CP at 300 K, Video S2 AIMD simulation of β-CP at 300 K, Video S3 AIMD simulation of γ-CP at 300 K. See DOI: 10.1039/c6nr00498a

Electronic and elastic properties of new semiconducting oP(12)-type RuB(2) and OsB(2).

PubMed

Hao, Xianfeng; Xu, Yuanhui; Gao, Faming

2011-03-30

Using first-principles total energy calculations we investigate the structural, elastic and electronic properties of new hypothetical oP(12)-type phase RuB(2) and OsB(2). The calculations indicate that the oP(12)-type phase RuB(2) and OsB(2) are thermodynamically and mechanically stable. Remarkably, the new phases RuB(2) and OsB(2) are predicted to be semiconductors, and the appearance of band gaps is ascribed to the enhanced B-B covalent hybridization. Compared to metallic oP(6)-type RuB(2) and OsB(2) phases, the new phases possess similar mechanical properties and hardness. The combination of the probability of tunable electronic properties, strong stiffness and high hardness make RuB(2) and OsB(2) attractive and interesting for advanced applications. © 2011 IOP Publishing Ltd

Plasmonic colour generation

NASA Astrophysics Data System (ADS)

Kristensen, Anders; Yang, Joel K. W.; Bozhevolnyi, Sergey I.; Link, Stephan; Nordlander, Peter; Halas, Naomi J.; Mortensen, N. Asger

2017-01-01

Plasmonic colours are structural colours that emerge from resonant interactions between light and metallic nanostructures. The engineering of plasmonic colours is a promising, rapidly emerging research field that could have a large technological impact. We highlight basic properties of plasmonic colours and recent nanofabrication developments, comparing technology-performance indicators for traditional and nanophotonic colour technologies. The structures of interest include diffraction gratings, nanoaperture arrays, thin films, and multilayers and structures that support Mie resonances and whispering-gallery modes. We discuss plasmonic colour nanotechnology based on localized surface plasmon resonances, such as gap plasmons and hybridized disk-hole plasmons, which allow for colour printing with sub-diffraction resolution. We also address a range of fabrication approaches that enable large-area printing and nanoscale lithography compatible with complementary metal-oxide semiconductor technologies, including nanoimprint lithography and self-assembly. Finally, we review recent developments in dynamically reconfigurable plasmonic colours and in the laser-induced post-processing of plasmonic colour surfaces.

Physics of bandgap formation in Cu-Sb-Se based novel thermoelectrics: the role of Sb valency and Cu d levels.

PubMed

Do, Dat; Ozolins, Vidvuds; Mahanti, S D; Lee, Mal-Soon; Zhang, Yongsheng; Wolverton, C

2012-10-17

In this paper we discuss the results of ab initio electronic structure calculations for Cu(3)SbSe(4) (Se4) and Cu(3)SbSe(3) (Se3), two narrow bandgap semiconductors of thermoelectric interest. We find that Sb is trivalent in both the compounds, in contrast to a simple nominal valence (ionic) picture which suggests that Sb should be 5 + in Se4. The gap formation in Se4 is quite subtle, with hybridization between Sb 5s and the neighboring Se 4s, 4p orbitals, position of Cu d states, and non-local exchange interaction, each playing significant roles. Thermopower calculations show that Se4 is a better p-type system. Our theoretical results for Se4 agree very well with recent experimental results obtained by Skoug et al (2011 Sci. Adv. Mater. 3 602).

Charge-transfer crystallites as molecular electrical dopants

PubMed Central

Méndez, Henry; Heimel, Georg; Winkler, Stefanie; Frisch, Johannes; Opitz, Andreas; Sauer, Katrein; Wegner, Berthold; Oehzelt, Martin; Röthel, Christian; Duhm, Steffen; Többens, Daniel; Koch, Norbert; Salzmann, Ingo

2015-01-01

Ground-state integer charge transfer is commonly regarded as the basic mechanism of molecular electrical doping in both, conjugated polymers and oligomers. Here, we demonstrate that fundamentally different processes can occur in the two types of organic semiconductors instead. Using complementary experimental techniques supported by theory, we contrast a polythiophene, where molecular p-doping leads to integer charge transfer reportedly localized to one quaterthiophene backbone segment, to the quaterthiophene oligomer itself. Despite a comparable relative increase in conductivity, we observe only partial charge transfer for the latter. In contrast to the parent polymer, pronounced intermolecular frontier-orbital hybridization of oligomer and dopant in 1:1 mixed-stack co-crystallites leads to the emergence of empty electronic states within the energy gap of the surrounding quaterthiophene matrix. It is their Fermi–Dirac occupation that yields mobile charge carriers and, therefore, the co-crystallites—rather than individual acceptor molecules—should be regarded as the dopants in such systems. PMID:26440403

Band-edge positions in G W : Effects of starting point and self-consistency

NASA Astrophysics Data System (ADS)

Chen, Wei; Pasquarello, Alfredo

2014-10-01

We study the effect of starting point and self-consistency within G W on the band-edge positions of semiconductors and insulators. Compared to calculations based on a semilocal starting point, the use of a hybrid-functional starting point shows a larger quasiparticle correction for both band-edge states. When the self-consistent treatment is employed, the band-gap opening is found to result mostly from a shift of the valence-band edge. Within the non-self-consistent methods, we analyse the performance of empirical and nonempirical schemes in which the starting point is optimally tuned. We further assess the accuracy of the band-edge positions through the calculation of ionization potentials of surfaces. The ionization potentials for most systems are reasonably well described by one-shot calculations. However, in the case of TiO2, we find that the use of self-consistency is critical to obtain a good agreement with experiment.

Band Gap Tuning of CH₃NH₃Pb(Br(1-x)Clx)₃ Hybrid Perovskite for Blue Electroluminescence.

PubMed

Kumawat, Naresh K; Dey, Amrita; Kumar, Aravindh; Gopinathan, Sreelekha P; Narasimhan, K L; Kabra, Dinesh

2015-06-24

We report on the structural, morphological and optical properties of AB(Br(1-x)Cl(x))3 (where, A = CH3NH3(+), B = Pb(2+) and x = 0 to 1) perovskite semiconductor and their successful demonstration in green and blue emissive perovskite light emitting diodes at room temperature. The bandgap of perovskite thin film is tuned from 2.42 to 3.16 eV. The onset of optical absorption is dominated by excitonic effects. The coulomb field of the exciton influences the absorption at the band edge. Hence, it is necessary to explicitly account for the enhancement of the absorption through the Sommerfield factor. This enables us to correctly extract the exciton binding energy and the electronic bandgap. We also show that the lattice constant varies linearly with the fractional chlorine content satisfying Vegards law.

New perspectives for Advanced Oxidation Processes.

PubMed

Dewil, Raf; Mantzavinos, Dionissios; Poulios, Ioannis; Rodrigo, Manuel A

2017-06-15

Advanced Oxidation Processes (AOPs) are called to fill the gap between the treatability attained by conventional physico-chemical and biological treatments and the day-to-day more exigent limits fixed by environmental regulations. They are particularly important for the removal of anthropogenic pollutants and for this reason, they have been widely investigated in the last decades and even applied in the treatment of many industrial wastewater flows. However, despite the great development reached, AOPs cannot be considered mature yet and there are many new fields worthy of research. Some of them are going to be briefly introduced in this paper, including hybrid processes, heterogeneous semiconductor photocatalysis, sulphate-radical oxidation and electrochemical advanced oxidation for water/wastewater treatment. Moreover, the use of photoelectrochemical processes for energy production is discussed. The work ends with some perspectives that can be of interest for the ongoing and future research. Copyright © 2017. Published by Elsevier Ltd.

Giant spin torque in hybrids with anisotropic p-d exchange interaction

NASA Astrophysics Data System (ADS)

Korenev, V. L.

2014-03-01

Control of magnetic domain wall movement by the spin-polarized current looks promising for creation of a new generation of magnetic memory devices. A necessary condition for this is the domain wall shift by a low-density current. Here, I show that a strongly anisotropic exchange interaction between mobile heavy holes and localized magnetic moments enormously increases the current-induced torque on the domain wall as compared to systems with isotropic exchange. This enables one to control the domain wall motion by current density 104 A/cm2 in ferromagnet/semiconductor hybrids. The experimental observation of the anisotropic torque will facilitate the integration of ferromagnetism into semiconductor electronics.

A superhard sp3 microporous carbon with direct bandgap

NASA Astrophysics Data System (ADS)

Pan, Yilong; Xie, Chenlong; Xiong, Mei; Ma, Mengdong; Liu, Lingyu; Li, Zihe; Zhang, Shuangshuang; Gao, Guoying; Zhao, Zhisheng; Tian, Yongjun; Xu, Bo; He, Julong

2017-12-01

Carbon allotropes with distinct sp, sp2, and sp3 hybridization possess various different properties. Here, a novel all-sp3 hybridized tetragonal carbon, namely the P carbon, was predicted by the evolutionary particle swarm structural search. It demonstrated a low density among all-sp3 carbons, due to the corresponding distinctive microporous structure. P carbon is thermodynamically stable than the known C60 and could be formed through the single-walled carbon nanotubes (SWCNTs) compression. P carbon is a direct bandgap semiconductor displaying a strong and superhard nature. The unique combination of electrical and mechanical properties constitutes P carbon a potential superhard material for semiconductor industrial fields.

Nanoimprinted Hybrid Metal-Semiconductor Plasmonic Multilayers with Controlled Surface Nano Architecture for Applications in NIR Detectors

PubMed Central

Khosroabadi, Akram A.; Gangopadhyay, Palash; Hernandez, Steven; Kim, Kyungjo; Peyghambarian, Nasser; Norwood, Robert A.

2015-01-01

We present a proof of concept for tunable plasmon resonance frequencies in a core shell nano-architectured hybrid metal-semiconductor multilayer structure, with Ag as the active shell and ITO as the dielectric modulation media. Our method relies on the collective change in the dielectric function within the metal semiconductor interface to control the surface. Here we report fabrication and optical spectroscopy studies of large-area, nanostructured, hybrid silver and indium tin oxide (ITO) structures, with feature sizes below 100 nm and a controlled surface architecture. The optical and electrical properties of these core shell electrodes, including the surface plasmon frequency, can be tuned by suitably changing the order and thickness of the dielectric layers. By varying the dimensions of the nanopillars, the surface plasmon wavelength of the nanopillar Ag can be tuned from 650 to 690 nm. Adding layers of ITO to the structure further shifts the resonance wavelength toward the IR region and, depending on the sequence and thickness of the layers within the structure, we show that such structures can be applied in sensing devices including enhancing silicon as a photodetection material. PMID:28793489

Spatially Mapping Energy Transfer from Single Plasmonic Particles to Semiconductor Substrates via STEM/EELS.

PubMed

Li, Guoliang; Cherqui, Charles; Bigelow, Nicholas W; Duscher, Gerd; Straney, Patrick J; Millstone, Jill E; Masiello, David J; Camden, Jon P

2015-05-13

Energy transfer from plasmonic nanoparticles to semiconductors can expand the available spectrum of solar energy-harvesting devices. Here, we spatially and spectrally resolve the interaction between single Ag nanocubes with insulating and semiconducting substrates using electron energy-loss spectroscopy, electrodynamics simulations, and extended plasmon hybridization theory. Our results illustrate a new way to characterize plasmon-semiconductor energy transfer at the nanoscale and bear impact upon the design of next-generation solar energy-harvesting devices.

Stable surface passivation process for compound semiconductors

DOEpatents

Ashby, Carol I. H.

2001-01-01

A passivation process for a previously sulfided, selenided or tellurated III-V compound semiconductor surface. The concentration of undesired mid-gap surface states on a compound semiconductor surface is reduced by the formation of a near-monolayer of metal-(sulfur and/or selenium and/or tellurium)-semiconductor that is effective for long term passivation of the underlying semiconductor surface. Starting with the III-V compound semiconductor surface, any oxidation present thereon is substantially removed and the surface is then treated with sulfur, selenium or tellurium to form a near-monolayer of chalcogen-semiconductor of the surface in an oxygen-free atmosphere. This chalcogenated surface is then contacted with a solution of a metal that will form a low solubility chalcogenide to form a near-monolayer of metal-chalcogen-semiconductor. The resulting passivating layer provides long term protection for the underlying surface at or above the level achieved by a freshly chalcogenated compound semiconductor surface in an oxygen free atmosphere.

Variation of crystal structure and optical properties of wurtzite-type oxide semiconductor alloys of β-Cu(Ga,Al)O2

NASA Astrophysics Data System (ADS)

Nagatani, Hiraku; Mizuno, Yuki; Suzuki, Issei; Kita, Masao; Ohashi, Naoki; Omata, Takahisa

2017-06-01

Band-gap engineering of β-CuGaO2 was demonstrated by the alloying of gallium with aluminum, that is, Cu(Ga1-xAlx)O2. The ternary wurtzite β-NaFeO2-type alloys were obtained in the range 0 ≤ x ≤ 0.7, and γ-LiAlO2-type phase appeared in the range 0.7 ≤ x ≤ 1. The energy band gap of wurtzite β-CuGaO2 was controlled in the range between 1.47 and 2.09 eV. A direct band gap for x < 0.6 and indirect band gap for x ≥ 0.6 were proposed based on the structural distortion in the β-NaFeO2-type phase and density functional theory (DFT) calculation of β-CuAlO2. The DFT calculation also indicated that the γ-LiAlO2-type phases appeared in 0.7 ≤ x ≤ 1 are also indirect-gap semiconductors.

First-principles study of electronic structure modulations in graphene on Ru(0001) by Au intercalation

NASA Astrophysics Data System (ADS)

Nishidate, Kazume; Tanibayashi, Satoru; Yoshimoto, Noriyuki; Hasegawa, Masayuki

2018-03-01

First-principles calculations based on density functional theory are used to explore the electronic-structure modulations in graphene on Ru(0001) by Au intercalation. We first use a lattice-matched model to demonstrate that a substantial band gap is induced in graphene by sufficiently strong A-B sublattice symmetry breaking. This band gap opening occurs even in the absence of hybridization between graphene π states and Au states, and a strong sublattice asymmetry is established for a small separation (d ) between the graphene and Au layer, typically, d <3.0 Å , which can actually be achieved for a low Au coverage. In realistic situations, which are mimicked using lattice-mismatched models, graphene π states near the Dirac point easily hybridize with nearby (in energy) Au states even for a van der Waals distance, d ˜3.4 Å , and this hybridization usually dictates a band gap opening in graphene. In that case, the top parts of the intact Dirac cones survive the hybridization and are isolated to form midgap states within the hybridization gap, denying that the band gap is induced by sublattice symmetry breaking. This feature of a band gap opening is similar to that found for the so-called "first" graphene layer on silicon carbide (SiC) and the predicted band gap and doping level are in good agreement with the experiments for graphene/Au/Ru(0001).

The quasiparticle band structure of zincblende and rocksalt ZnO.

PubMed

Dixit, H; Saniz, R; Lamoen, D; Partoens, B

2010-03-31

We present the quasiparticle band structure of ZnO in its zincblende (ZB) and rocksalt (RS) phases at the Γ point, calculated within the GW approximation. The effect of the p-d hybridization on the quasiparticle corrections to the band gap is discussed. We compare three systems, ZB-ZnO which shows strong p-d hybridization and has a direct band gap, RS-ZnO which is also hybridized but includes inversion symmetry and therefore has an indirect band gap, and ZB-ZnS which shows a weaker hybridization due to a change of the chemical species from oxygen to sulfur. The quasiparticle corrections are calculated with different numbers of valence electrons in the Zn pseudopotential. We find that the Zn(20+) pseudopotential is essential for the adequate treatment of the exchange interaction in the self-energy. The calculated GW band gaps are 2.47 eV and 4.27 eV respectively, for the ZB and RS phases. The ZB-ZnO band gap is underestimated compared to the experimental value of 3.27 by ∼ 0.8 eV. The RS-ZnO band gap compares well with the experimental value of 4.5 eV. The underestimation for ZB-ZnO is correlated with the strong p-d hybridization. The GW band gap for ZnS is 3.57 eV, compared to the experimental value of 3.8 eV.

Ultrafast dynamics of metal plasmons induced by 2D semiconductor excitons in hybrid nanostructure arrays

DOE PAGES

Boulesbaa, Abdelaziz; Babicheva, Viktoriia E.; Wang, Kai; ...

2016-11-17

With the advanced progress achieved in the field of nanotechnology, localized surface plasmons resonances (LSPRs) are actively considered to improve the efficiency of metal-based photocatalysis, photodetection, and photovoltaics. Here, we report on the exchange of energy and electric charges in a hybrid composed of a two-dimensional tungsten disulfide (2D-WS 2) monolayer and an array of aluminum (Al) nanodisks. Femtosecond pump-probe spectroscopy results indicate that within ~830 fs after photoexcitation of the 2D-WS 2 semiconductor, energy transfer from the 2D-WS 2 excitons excites the plasmons of the Al array. Then, upon the radiative and/or nonradiative damping of these excited plasmons, energymore » and/or electron transfer back to the 2D-WS 2 semiconductor takes place as indicated by an increase in the reflected probe at the 2D exciton transition energies at later time-delays. This simultaneous exchange of energy and charges between the metal and the 2D-WS 2 semiconductor resulted in an extension of the average lifetime of the 2D-excitons from ~15 to ~58 ps in absence and presence of the Al array, respectively. Furthermore, the indirectly excited plasmons were found to live as long as the 2D-WS 2 excitons exist. Furthermore, the demonstrated ability to generate exciton-plasmons coupling in a hybrid nanostructure may open new opportunities for optoelectronic applications such as plasmonic-based photodetection and photocatalysis.« less

Inorganic Nanoparticles/Metal Organic Framework Hybrid Membrane Reactors for Efficient Photocatalytic Conversion of CO2.

PubMed

Maina, James W; Schütz, Jürg A; Grundy, Luke; Des Ligneris, Elise; Yi, Zhifeng; Kong, Lingxue; Pozo-Gonzalo, Cristina; Ionescu, Mihail; Dumée, Ludovic F

2017-10-11

Photocatalytic conversion of carbon dioxide (CO 2 ) to useful products has potential to address the adverse environmental impact of global warming. However, most photocatalysts used to date exhibit limited catalytic performance, due to poor CO 2 adsorption capacity, inability to efficiently generate photoexcited electrons, and/or poor transfer of the photogenerated electrons to CO 2 molecules adsorbed on the catalyst surface. The integration of inorganic semiconductor nanoparticles across metal organic framework (MOF) materials has potential to yield new hybrid materials, combining the high CO 2 adsorption capacity of MOF and the ability of the semiconductor nanoparticles to generate photoexcited electrons. Herein, controlled encapsulation of TiO 2 and Cu-TiO 2 nanoparticles within zeolitic imidazolate framework (ZIF-8) membranes was successfully accomplished, using rapid thermal deposition (RTD), and their photocatalytic efficiency toward CO 2 conversion was investigated under UV irradiation. Methanol and carbon monoxide (CO) were found to be the only products of the CO 2 reduction, with yields strongly dependent upon the content and composition of the dopant semiconductor particles. CuTiO 2 nanoparticle doped membranes exhibited the best photocatalytic performance, with 7 μg of the semiconductor nanoparticle enhancing CO yield of the pristine ZIF-8 membrane by 233%, and methanol yield by 70%. This work opens new routes for the fabrication of hybrid membranes containing inorganic nanoparticles and MOFs, with potential application not only in catalysis but also in electrochemical, separation, and sensing applications.

Discrete Semiconductor Device Reliability

DTIC Science & Technology

1988-03-25

array or alphanumeric display. "--" indicates unknown diode count. Voc Open circuit voltage for photovoltaic modules . indicates unknown. Isc Short... circuit current for photovoltaic modules . "--" indicates unknown. Number Tested Quantity of parts under the described test or field conditions for that...information pertaining to electronic systems and parts used therein. The present scope includes integrated circuits , hybrids, discrete semiconductors

Research on low-frequency band gap property of a hybrid phononic crystal

NASA Astrophysics Data System (ADS)

Dong, Yake; Yao, Hong; Du, Jun; Zhao, Jingbo; Chao, Ding; Wang, Benchi

2018-05-01

A hybrid phononic crystal has been investigated. The characteristic frequency of XY mode, transmission loss and displacement vector have been calculated by the finite element method. There are Bragg scattering band gap and local resonance band gap in the band structures. We studied the influence factors of band gap. There are many flat bands in the eigenfrequencies curve. There are many flat bands in the curve. The band gap covers a large range in low frequency. The band gaps cover more than 95% below 3000 Hz.

Semiconductor nanostructures for plasma energetic systems

NASA Astrophysics Data System (ADS)

Mustafaev, Alexander; Smerdov, Rostislav; Klimenkov, Boris

2017-10-01

In this talk we discuss the research results of the three types of ultrasmall electrodes namely the nanoelectrode arrays based on composite nanostructured porous silicon (PS) layers, porous GaP and nanocrystals of ZnO. These semiconductor materials are of great interest to nano- and optoelectronic applications by virtue of their high specific surface area and extensive capability for surface functionalization. The use of semiconductor (GaN) cathodes in photon-enhanced thermionic emission systems has also proved to be effective although only a few (less than 1%) of the incident photons exceed the 3.3 eV GaN band gap. This significant drawback provided us with a solid foundation for our research in the field of nanostructured PS, and composite materials based on it exhibiting nearly optimal parameters in terms of the band gap (1.1 eV). The band gap modification for PS nanostructured layers is possible in the range of less than 1 eV and 3 eV due to the existence of quantum confinement effect and the remarkable possibilities of PS surface alteration thus providing us with a suitable material for both cathode and anode fabrication. The obtained results are applicable for solar concentration and thermionic energy conversion systems. Dr. Sci., Ph.D, Principal Scientist, Professor.

Synthesis of crumpled nanosheets of polymeric carbon nitride from melamine cyanurate

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

Dante, Roberto C., E-mail: rcdante@yahoo.com; Martín-Ramos, Pablo; Sánchez-Arévalo, F.M.

2013-05-01

Polymeric carbon nitride was synthesized by pyrolysis in nitrogen flux at different temperatures between 450 and 700 °C using melamine cyanurate as a reagent and sulfuric acid as a catalyst. The obtained carbon nitride consisted of curled nanosheets (650 °C), and globular particles (700 °C) with formula C₆N₇NHNH₂. The reaction yield of the catalyzed reaction was around the 15% for the sample treated at 700 °C, in a tapped crucible. The optical band gap of the polymer obtained at 700 °C is around 2.9 eV. The gap to the Fermi level is around 2 eV, considerably above the half ofmore » the band gap (due to electrons trapped in the gap), indicating that the polymer is probably a n-type semiconductor. - Graphical abstract: Transition from amorphous to crystalline carbon nitride, which is composed of globular particles and is a n-type wide band semiconductor. Highlights: • We synthetized carbon nitride using melamine cyanurate. • The reaction of carbon nitride formation is catalyzed by sulfuric acid. • The carbon nitride obtained at 700 °C is composed of globular particles. • The material obtained at 700 °C is a n-type semiconductor.« less

Near-edge band structures and band gaps of Cu-based semiconductors predicted by the modified Becke-Johnson potential plus an on-site Coulomb U

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

Zhang, Yubo; Zhang, Jiawei; Wang, Youwei

Diamond-like Cu-based multinary semiconductors are a rich family of materials that hold promise in a wide range of applications. Unfortunately, accurate theoretical understanding of the electronic properties of these materials is hindered by the involvement of Cu d electrons. Density functional theory (DFT) based calculations using the local density approximation or generalized gradient approximation often give qualitative wrong electronic properties of these materials, especially for narrow-gap systems. The modified Becke-Johnson (mBJ) method has been shown to be a promising alternative to more elaborate theory such as the GW approximation for fast materials screening and predictions. However, straightforward applications of themore » mBJ method to these materials still encounter significant difficulties because of the insufficient treatment of the localized d electrons. We show that combining the promise of mBJ potential and the spirit of the well-established DFT + U method leads to a much improved description of the electronic structures, including the most challenging narrow-gap systems. A survey of the band gaps of about 20 Cu-based semiconductors calculated using the mBJ + U method shows that the results agree with reliable values to within ±0.2 eV.« less

Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides VX2 (X = S, Se and Te)

NASA Astrophysics Data System (ADS)

Fuh, Huei-Ru; Chang, Ching-Ray; Wang, Yin-Kuo; Evans, Richard F. L.; Chantrell, Roy W.; Jeng, Horng-Tay

2016-09-01

We present a newtype 2-dimensional (2D) magnetic semiconductor based on transition-metal dichalcogenides VX2 (X = S, Se and Te) via first-principles calculations. The obtained indirect band gaps of monolayer VS2, VSe2, and VTe2 given from the generalized gradient approximation (GGA) are respectively 0.05, 0.22, and 0.20 eV, all with integer magnetic moments of 1.0 μB. The GGA plus on-site Coulomb interaction U (GGA + U) enhances the exchange splittings and raises the energy gap up to 0.38~0.65 eV. By adopting the GW approximation, we obtain converged G0W0 gaps of 1.3, 1.2, and 0.7 eV for VS2, VSe2, and VTe2 monolayers, respectively. They agree very well with our calculated HSE gaps of 1.1, 1.2, and 0.6 eV, respectively. The gap sizes as well as the metal-insulator transitions are tunable by applying the in-plane strain and/or changing the number of stacking layers. The Monte Carlo simulations illustrate very high Curie-temperatures of 292, 472, and 553 K for VS2, VSe2, and VTe2 monolayers, respectively. They are nearly or well beyond the room temperature. Combining the semiconducting energy gap, the 100% spin polarized valence and conduction bands, the room temperature TC, and the in-plane magnetic anisotropy together in a single layer VX2, this newtype 2D magnetic semiconductor shows great potential in future spintronics.

Hybrid switch for resonant power converters

DOEpatents

Lai, Jih-Sheng; Yu, Wensong

2014-09-09

A hybrid switch comprising two semiconductor switches connected in parallel but having different voltage drop characteristics as a function of current facilitates attainment of zero voltage switching and reduces conduction losses to complement reduction of switching losses achieved through zero voltage switching in power converters such as high-current inverters.

Nerve stepping stone has minimal impact in aiding regeneration across long acellular nerve allografts.

PubMed

Yan, Ying; Hunter, Daniel A; Schellhardt, Lauren; Ee, Xueping; Snyder-Warwick, Alison K; Moore, Amy M; Mackinnon, Susan E; Wood, Matthew D

2018-02-01

Acellular nerve allografts (ANAs) yield less consistent favorable outcomes compared with autografts for long gap reconstructions. We evaluated whether a hybrid ANA can improve 6-cm gap reconstruction. Rat sciatic nerve was transected and repaired with either 6-cm hybrid or control ANAs. Hybrid ANAs were generated using a 1-cm cellular isograft between 2.5-cm ANAs, whereas control ANAs had no isograft. Outcomes were assessed by graft gene and marker expression (n = 4; at 4 weeks) and motor recovery and nerve histology (n = 10; at 20 weeks). Hybrid ANAs modified graft gene and marker expression and promoted modest axon regeneration across the 6-cm defect compared with control ANA (P < 0.05), but yielded no muscle recovery. Control ANAs had no appreciable axon regeneration across the 6-cm defect. A hybrid ANA confers minimal motor recovery benefits for regeneration across long gaps. Clinically, the authors will continue to reconstruct long nerve gaps with autografts. Muscle Nerve 57: 260-267, 2018. © 2017 Wiley Periodicals, Inc.

Hybrid Lead Halide Layered Perovskites with Silsesquioxane Interlayers.

PubMed

Kataoka, Sho; Kaburagi, Wako; Mochizuki, Hiroyuki; Kamimura, Yoshihiro; Sato, Kazuhiko; Endo, Akira

2018-01-01

Hybrid organic-lead halide perovskites exhibit remarkable properties as semiconductors and light absorbers. Here, we report the formation of silsesquioxane-lead halide hybrid layered perovskites. We prepared silsesquioxane with a cubic cage-like structure and fabricated hybrid silsesquioxane-lead halide layered perovskites in a self-assembled manner. It is demonstrated that the silsesquioxane maintain their cage-like structure between lead halide perovskite layers. The silsesquioxane-lead halide perovskites also show excitonic absorption and emission in the visible light region similar to typical lead halide layered perovskites.

Theoretical study in carrier mobility of two-dimensional materials

NASA Astrophysics Data System (ADS)

Huang, R.

2017-09-01

Recently, the theoretical prediction on carrier mobility of two-dimensional (2D) materials has aroused wild attention. At present, there is still a large gap between the theoretical prediction and the device performance of the semiconductor based on the 2D layer semiconductor materials such as graphene. It is particularly important to theoretically design and screen the high-performance 2D layered semiconductor materials with suitable band gap and high carrier mobility. This paper introduces some 2D materials with fine properties and deduces the formula for mobility of the isotropic materials on the basis of the deformation potential theory and Fermic golden rule under acoustic phonon scattering conditions, and then discusses the carrier mobility of anisotropic materials with Dirac cones. We point out the misconceptions in the existing literature and discuss the correct ones.

Efficient charge transfer and field-induced tunneling transport in hybrid composite device of organic semiconductor and cadmium telluride quantum dots

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

Varade, Vaibhav, E-mail: vaibhav.tvarade@gmail.com; Jagtap, Amardeep M.; Koteswara Rao, K. S. R.

2015-06-07

Temperature and photo-dependent current–voltage characteristics are investigated in thin film devices of a hybrid-composite comprising of organic semiconductor poly(3,4-ethylenedioxythiophene):polystyrenesulfonate (PEDOT:PSS) and cadmium telluride quantum dots (CdTe QDs). A detailed study of the charge injection mechanism in ITO/PEDOT:PSS-CdTe QDs/Al device exhibits a transition from direct tunneling to Fowler–Nordheim tunneling with increasing electric field due to formation of high barrier at the QD interface. In addition, the hybrid-composite exhibits a huge photoluminescence quenching compared to aboriginal CdTe QDs and high increment in photoconductivity (∼ 400%), which is attributed to the charge transfer phenomena. The effective barrier height (Φ{sub B} ≈ 0.68 eV) ismore » estimated from the transition voltage and the possible origin of its variation with temperature and photo-illumination is discussed.« less

Graphene surface emitting terahertz laser: Diffusion pumping concept

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

Davoyan, Arthur R., E-mail: davoyan@seas.upenn.edu; Morozov, Mikhail Yu.; Popov, Vyacheslav V.

2013-12-16

We suggest a concept of a tunable graphene-based terahertz (THz) surface emitting laser with diffusion pumping. We employ significant difference in the electronic energy gap of graphene and a typical wide-gap semiconductor, and demonstrate that carriers generated in the semiconductor can be efficiently captured by graphene resulting in population inversion and corresponding THz lasing from graphene. We develop design principles for such a laser and estimate its performance. We predict up to 50 W/cm{sup 2} terahertz power output for 100 kW/cm{sup 2} pump power at frequency around 10 THz at room temperature.

New Material Transistor with Record-High Field-Effect Mobility among Wide-Band-Gap Semiconductors.

PubMed

Shih, Cheng Wei; Chin, Albert

2016-08-03

At an ultrathin 5 nm, we report a new high-mobility tin oxide (SnO2) metal-oxide-semiconductor field-effect transistor (MOSFET) exhibiting extremely high field-effect mobility values of 279 and 255 cm(2)/V-s at 145 and 205 °C, respectively. These values are the highest reported mobility values among all wide-band-gap semiconductors of GaN, SiC, and metal-oxide MOSFETs, and they also exceed those of silicon devices at the aforementioned elevated temperatures. For the first time among existing semiconductor transistors, a new device physical phenomenon of a higher mobility value was measured at 45-205 °C than at 25 °C, which is due to the lower optical phonon scattering by the large SnO2 phonon energy. Moreover, the high on-current/off-current of 4 × 10(6) and the positive threshold voltage of 0.14 V at 25 °C are significantly better than those of a graphene transistor. This wide-band-gap SnO2 MOSFET exhibits high mobility in a 25-205 °C temperature range, a wide operating voltage of 1.5-20 V, and the ability to form on an amorphous substrate, rendering it an ideal candidate for multifunctional low-power integrated circuit (IC), display, and brain-mimicking three-dimensional IC applications.

Effective coupled optoelectrical design method for fully infiltrated semiconductor nanowires based hybrid solar cells.

PubMed

Wu, Dan; Tang, Xiaohong; Wang, Kai; Li, Xianqiang

2016-10-31

We present a novel coupled design method that both optimizes light absorption and predicts electrical performance of fully infiltrated inorganic semiconductor nanowires (NWs) based hybrid solar cells (HSC). This method provides a thorough insight of hybrid photovoltaic process as a function of geometrical parameters of NWs. An active layer consisting of GaAs NWs as acceptor and poly(3-hexylthiophene-2,5-diyl) (P3HT) as donor were used as a design example. Absorption spectra features were studied by the evolution of the leaky modes and Fabry-Perot resonance with wavelength focusing firstly on the GaAs/air layer before extending to GaAs/P3HT hybrid active layer. The highest absorption efficiency reached 39% for the hybrid active layer of 2 μm thickness under AM 1.5G illumination. Combined with the optical absorption analysis, our method further codesigns the energy harvesting to predict electrical performance of HSC considering exciton dissociation efficiencies within both inorganic NWs and a polymeric shell of 20 nm thickness. The validity of the simulation model was also proved by the well agreement of the simulation results with the published experimental work indicating an effective guidance for future high performance HSC design.

Semiconductor millimeter wavelength electronics

NASA Astrophysics Data System (ADS)

Rosenbaum, F. J.

1985-12-01

This final report summarizes the results of research carried out on topics in millimeter wavelength semiconductor electronics under an ONR Selected Research Opportunity program. Study areas included III-V compound semiconductor growth and characterization, microwave and millimeter wave device modeling, fabrication and testing, and the development of new device concepts. A new millimeter wave mixer and detector, the Gap diode was invented. Topics reported on include ballistic transport, Zener oscillations, impurities in GaAs, electron velocity-electric field calculation and measurements, etc., calculations.

Control of GaAs Microwave Schottky Diode Electrical Characteristics by Contact Geometry: The Gap Diode.

DTIC Science & Technology

1982-05-01

semiconductor Schottky-barrier contacts are used in many semiconductor devices, including switches, rectifiers, varactors , IMPATTs, mixer and detector...ionic materials such as most of the II-VI compound semiconductors (e.g. ZnS and ZnO) and the transition-metal oxides , the barrier height is strongly...the alloying process described above is nonuniformity, due to the incomplete removal of residual surface oxides prior to the evaporation of the metal

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

Lichterman, Michael F.; Sun, Ke; Hu, Shu

Small-band-gap (E g < 2 eV) semiconductors must be stabilized for use in integrated devices that convert solar energy into the bonding energy of a reduced fuel, specifically H 2 (g) or a reduced-carbon species such as CH 3 OH or CH 4 . To sustainably and scalably complete the fuel cycle, electrons must be liberated through the oxidation of water to O 2 (g). Strongly acidic or strongly alkaline electrolytes are needed to enable efficient and intrinsically safe operation of a full solar-driven water-splitting system. But, under water-oxidation conditions, the small-band-gap semiconductors required for efficient cell operation aremore » unstable, either dissolving or forming insulating surface oxides. Here, we describe herein recent progress in the protection of semiconductor photoanodes under such operational conditions. We specifically describe the properties of two protective overlayers, TiO 2 /Ni and NiO x , both of which have demonstrated the ability to protect otherwise unstable semiconductors for > 100 h of continuous solar-driven water oxidation when in contact with a highly alkaline aqueous electrolyte (1.0 M KOH(aq)). Furthermore, the stabilization of various semiconductor photoanodes is reviewed in the context of the electronic characteristics and a mechanistic analysis of the TiO 2 films, along with a discussion of the optical, catalytic, and electronic nature of NiO x films for stabilization of semiconductor photoanodes for water oxidation.« less

One-Dimensional Harmonic Model for Biomolecules

PubMed Central

Krizan, John E.

1973-01-01

Following in spirit a paper by Rosen, we propose a one-dimensional harmonic model for biomolecules. Energy bands with gaps of the order of semi-conductor gaps are found. The method is discussed for general symmetric and periodic potential functions. PMID:4709518

A novel theoretical model for the temperature dependence of band gap energy in semiconductors

NASA Astrophysics Data System (ADS)

Geng, Peiji; Li, Weiguo; Zhang, Xianhe; Zhang, Xuyao; Deng, Yong; Kou, Haibo

2017-10-01

We report a novel theoretical model without any fitting parameters for the temperature dependence of band gap energy in semiconductors. This model relates the band gap energy at the elevated temperature to that at the arbitrary reference temperature. As examples, the band gap energies of Si, Ge, AlN, GaN, InP, InAs, ZnO, ZnS, ZnSe and GaAs at temperatures below 400 K are calculated and are in good agreement with the experimental results. Meanwhile, the band gap energies at high temperatures (T  >  400 K) are predicted, which are greater than the experimental results, and the reasonable analysis is carried out as well. Under low temperatures, the effect of lattice expansion on the band gap energy is very small, but it has much influence on the band gap energy at high temperatures. Therefore, it is necessary to consider the effect of lattice expansion at high temperatures, and the method considering the effect of lattice expansion has also been given. The model has distinct advantages compared with the widely quoted Varshni’s semi-empirical equation from the aspect of modeling, physical meaning and application. The study provides a convenient method to determine the band gap energy under different temperatures.

CSEM-Steel hybrid wiggler/undulator magnetic field studies

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

Halbach, K.; Hoyer, E.; Marks, S.

1985-06-01

Current design of permanent magnet wiggler/undulators use either pure charge sheet equivalent material (CSEM) or the CSEM-Steel hybrid configuration. Hybrid configurations offer higher field strength at small gaps, field distributions dominated by the pole surfaces and pole tuning. Nominal performance of the hybrid is generally predicted using a 2-D magnetic design code neglecting transverse geometry. Magnetic measurements are presented showing transverse configuration influence on performance, from a combination of models using CSEMs, REC (H/sub c/ = 9.2 KOe) and NdFe (H/sub c/ = 10.7 kOe), different pole widths and end configurations. Results show peak field improvement using NdFe in placemore » of REC in identical models, gap peak field decrease with pole width decrease (all results less than computed 2-D fields), transverse gap field distributions, and importance of CSEM material overhanging the poles in the transverse direction for highest gap fields. 3 refs., 6 figs.« less

High- and Reproducible-Performance Graphene/II-VI Semiconductor Film Hybrid Photodetectors

PubMed Central

Huang, Fan; Jia, Feixiang; Cai, Caoyuan; Xu, Zhihao; Wu, Congjun; Ma, Yang; Fei, Guangtao; Wang, Min

2016-01-01

High- and reproducible-performance photodetectors are critical to the development of many technologies, which mainly include one-dimensional (1D) nanostructure based and film based photodetectors. The former suffer from a huge performance variation because the performance is quite sensitive to the synthesis microenvironment of 1D nanostructure. Herein, we show that the graphene/semiconductor film hybrid photodetectors not only possess a high performance but also have a reproducible performance. As a demo, the as-produced graphene/ZnS film hybrid photodetector shows a high responsivity of 1.7 × 107 A/W and a fast response speed of 50 ms, and shows a highly reproducible performance, in terms of narrow distribution of photocurrent (38–65 μA) and response speed (40–60 ms) for 20 devices. Graphene/ZnSe film and graphene/CdSe film hybrid photodetectors fabricated by this method also show a high and reproducible performance. The general method is compatible with the conventional planar process, and would be easily standardized and thus pay a way for the photodetector applications. PMID:27349692

Extended carrier lifetimes and diffusion in hybrid perovskites revealed by Hall effect and photoconductivity measurements

PubMed Central

Chen, Y.; Yi, H. T.; Wu, X.; Haroldson, R.; Gartstein, Y. N.; Rodionov, Y. I.; Tikhonov, K. S.; Zakhidov, A.; Zhu, X. -Y.; Podzorov, V.

2016-01-01

Impressive performance of hybrid perovskite solar cells reported in recent years still awaits a comprehensive understanding of its microscopic origins. In this work, the intrinsic Hall mobility and photocarrier recombination coefficient are directly measured in these materials in steady-state transport studies. The results show that electron-hole recombination and carrier trapping rates in hybrid perovskites are very low. The bimolecular recombination coefficient (10−11 to 10−10 cm3 s−1) is found to be on par with that in the best direct-band inorganic semiconductors, even though the intrinsic Hall mobility in hybrid perovskites is considerably lower (up to 60 cm2 V−1 s−1). Measured here, steady-state carrier lifetimes (of up to 3 ms) and diffusion lengths (as long as 650 μm) are significantly longer than those in high-purity crystalline inorganic semiconductors. We suggest that these experimental findings are consistent with the polaronic nature of charge carriers, resulting from an interaction of charges with methylammonium dipoles. PMID:27477058

Extended carrier lifetimes and diffusion in hybrid perovskites revealed by Hall effect and photoconductivity measurements

DOE PAGES

Chen, Y.; Yi, H. T.; Wu, X.; ...

2016-08-01

Impressive performance of hybrid perovskite solar cells reported in recent years still awaits a comprehensive understanding of its microscopic origins. In this work, the intrinsic Hall mobility and photocarrier recombination coefficient are directly measured in these materials in steady-state transport studies. The results show that electron-hole recombination and carrier trapping rates in hybrid perovskites are very low. The bimolecular recombination coefficient (10 –11 to 10 –10 cm 3 s –1) is found to be on par with that in the best direct-band inorganic semiconductors, even though the intrinsic Hall mobility in hybrid perovskites is considerably lower (up to 60 cmmore » 2 V –1 s –1). Measured here, steady-state carrier lifetimes (of up to 3 ms) and diffusion lengths (as long as 650 μm) are significantly longer than those in high-purity crystalline inorganic semiconductors. As a result, we suggest that these experimental findings are consistent with the polaronic nature of charge carriers, resulting from an interaction of charges with methylammonium dipoles.« less

Screened hybrid density functionals for solid-state chemistry and physics.

PubMed

Janesko, Benjamin G; Henderson, Thomas M; Scuseria, Gustavo E

2009-01-21

Density functional theory incorporating hybrid exchange-correlation functionals has been extraordinarily successful in providing accurate, computationally tractable treatments of molecular properties. However, conventional hybrid functionals can be problematic for solids. Their nonlocal, Hartree-Fock-like exchange term decays slowly and incorporates unphysical features in metals and narrow-bandgap semiconductors. This article provides an overview of our group's work on designing hybrid functionals for solids. We focus on the Heyd-Scuseria-Ernzerhof screened hybrid functional [J. Chem. Phys. 2003, 118, 8207], its applications to the chemistry and physics of solids and surfaces, and our efforts to build upon its successes.

Electrochemical detection of microRNAs via gap hybridization assay.

PubMed

Pöhlmann, Christopher; Sprinzl, Mathias

2010-06-01

MicroRNAs have recently been associated with cancer development by acting as tumor suppressors or oncogenes and could therefore be applied as molecular markers for early diagnosis of cancer. In this work, we established a rapid, selective, and sensitive gap hybridization assay for detection of mature microRNAs based on four components DNA/RNA hybridization and electrochemical detection using esterase 2-oligodeoxynucleotide conjugates. Complementary binding of microRNA to a gap built of capture and detector oligodeoxynucleotide, the reporter enzyme is brought to the vicinity of the electrode and produces enzymatically an electrochemical signal. In the absence of microRNA, the gap between capture and detector oligodeoxynucleotide is not filled, and missing base stacking energy destabilizes the hybridization complex. The gap hybridization assay demonstrates selective detection of miR-16 within a mixture of other miRNAs, including the feasibility of single mismatch discrimination. Applying the biosensor assay, a detection limit of 2 pM or 2 amol of miR-16 was obtained. Using isolated total RNA from human breast adenocarcinoma MCF-7 cells, the assay detected specifically miR-21 and miR-16 in parallel, and higher expression of oncogene miR-21 compared to miR-16 was demonstrated. Including RNA isolation, the gap hybridization assay was developed with a total assay time of 60 min and without the need for reverse transcription PCR amplification of the sample. The characteristics of the assay developed in this work could satisfy the need for rapid and easy methods for early cancer marker detection in clinical diagnostics.

Density-functional theory molecular dynamics simulations of a-HfO2/a-SiO2/SiGe and a-HfO2/a-SiO2/Ge with a-SiO2 and a-SiO suboxide interfacial layers

NASA Astrophysics Data System (ADS)

Chagarov, Evgueni A.; Kavrik, Mahmut S.; Fang, Ziwei; Tsai, Wilman; Kummel, Andrew C.

2018-06-01

Comprehensive Density-Functional Theory (DFT) Molecular Dynamics (MD) simulations were performed to investigate interfaces between a-HfO2 and SiGe or Ge semiconductors with fully-stoichiometric a-SiO2 or sub-oxide SiO interlayers. The electronic structure of the selected stacks was calculated with a HSE06 hybrid functional. Simulations were performed before and after hydrogen passivation of residual interlayer defects. For the SiGe substrate with Ge termination prior to H passivation, the stacks with a-SiO suboxide interlayer (a-HfO2/a-SiO/SiGe) demonstrate superior electronic properties and wider band-gaps than the stacks with fully coordinated a-SiO2 interlayers (a-HfO2/a-SiO2/SiGe). After H passivation, most of the a-HfO2/a-SiO2/SiGe defects are passivated. To investigate effect of random placement of Si and Ge atoms additional simulations with a randomized SiGe slab were performed demonstrating improvement of electronic structure. For Ge substrates, before H passivation, the stacks with a SiO suboxide interlayer (a-HfO2/a-SiO/Ge) also demonstrate wider band-gaps than the stacks with fully coordinated a-SiO2 interlayers (a-HfO2/a-SiO2/Ge). However, even for a-HfO2/a-SiO/Ge, the Fermi level is shifted close to the conduction band edge (CBM) consistent with Fermi level pinning. Again, after H passivation, most of the a-HfO2/a-SiO2/Ge defects are passivated. The stacks with fully coordinated a-SiO2 interlayers have much stronger deformation and irregularity in the semiconductor (SiGe or Ge) upper layers leading to multiple under-coordinated atoms which create band-edge states and decrease the band-gap prior to H passivation.

Low-temperature magnetotransport of the narrow-gap semiconductor FeSb2

NASA Astrophysics Data System (ADS)

Takahashi, H.; Okazaki, R.; Yasui, Y.; Terasaki, I.

2011-11-01

We present a study of the magnetoresistance and Hall effect in the narrow-gap semiconductor FeSb2 at low temperatures. Both the electrical and Hall resistivities show unusual magnetic field dependence in the low-temperature range where a large Seebeck coefficient was observed. By applying a two-carrier model, we find that the carrier concentration decreases from 1 down to 10-4 ppm/unit cell and the mobility increases from 2000 to 28 000 cm2/Vs with decreasing temperature from 30 down to 4 K. At lower temperatures, the magnetoresistive behavior drastically changes and a negative magnetoresistance is observed at 3 K. These low-temperature behaviors are reminiscent of the low-temperature magnetotransport observed in doped semiconductors such as As-doped Ge, which is well described by a weak-localization picture. We argue a detailed electronic structure in FeSb2 inferred from our observations.

Statistical Origin of the Meyer-Neldel Rule in Amorphous Semiconductor Thin Film Transistors

NASA Astrophysics Data System (ADS)

Kikuchi, Minoru

1990-09-01

The origin of the Meyer-Neldel (MN) rule [G0{\\propto}\\exp (AEσ)] in the dc conductance of amorphous semiconductor thin-film transistors (TFT) is investigated based on the statistical model. We analyzed the temperature derivative of the band bending energy eVs(T) at the semiconductor interface as a function of Vs. It is shown that the condition for the validity of the rule, i.e., the linearity of the derivative deVs/dkT to Vs, certainly holds as a natural consequence of the interplay between the steep tail states and the low gap density of states spectrum. An expression is derived which relates the parameter A in the rule to the gap states spectrum. Model calculations show a magnitude of A in fair agreement with the experimental observations. The effects of the Fermi level position and the magnitude of the midgap density of states are also discussed.

Unsaturated Mn complex decorated hybrid thioarsenates: Syntheses, crystal structures and physical properties

NASA Astrophysics Data System (ADS)

Yue, Cheng-Yang; Lei, Xiao-Wu; Tian, Ya-Wei; Xu, Jing; Bai, Yi-Qun; Wang, Fei; Zhou, Peng-Fei; Liu, Xiao-Fan; Yi, Fei-Yan

2016-03-01

The incorporation of unsaturated [Mn(1,2-dap)]2+, [Mn(1,2-dap)2]2+, [Mn(2,2-bipy)]2+ (1,2-dap=1,2-diaminopropane) complex cations with thioarsenate anions of [AsIIIS3]3- and [AsVS4]3- led to three new hybrid manganese thioarsenates, namely, [Mn(1,2-dap)]2MnAs2S6 (1), [Mn(1,2-dap)2]{[Mn(1,2-dap)]2As2S8} (2) and (NH4)[Mn(2,2-bipy)2]AsS4 (3). In compound 1, the unsaturated [Mn(1,2-dap)]2+ complexes, [MnS4]6- tetrahedra and [AsIIIS3]3- trigonal-pyramids are condensed to form the 1D [Mn(1,2-dap)]2MnAs2S6 chain, whereas compound 2 features 2D layer composed of [Mn(1,2-dap)]2+ and [Mn(1,2-dap)2]2+ complexes as well as [AsVS4]3- tetrahedral units. For compound 3, two [AsVS4]3- anions bridge two [Mn(2,2-bipy)]2+ complex cations into a butterfly like {[Mn(2,2-bipy)]2As2S8}2- anionic unit. Magnetic measurements indicate the ferrimagnetic behavior for compound 1 and antiferromagnetic (AF) behaviors for compounds 2-3. The UV-vis diffuse-reflectance measurements and electronic structural calculations based on density functional theory (DFT) revealed the title compounds belong to semiconductors with band gaps of 2.63, 2.21, and 1.97 eV, respectively. The narrow band-gap of compound 3 led to the efficient and stable photocatalytic degradation activity over organic pollutant than N-doped P25 under visible light irradiation.

Electronic Materials and Processing: Proceedings of the First Electronic Materials and Processing Congress Held in Conjunction with the 1988 World Materials Congress, Chicago, Illinois, USA, 24-30 September 1988

DTIC Science & Technology

1988-01-01

usually be traced to a combination of new semiconductors one on top of the other, then concepts, materials, and device principles, the process is called...example, growth techniques. New combinations of compound semiconductors such as GaAs have an materials called heterostructures can be made intrinsically...of combinations of metals, have direct energy band gaps that facilitate semiconductor, and insulators. Quantum the efficient recombination of

The Development of Layered Photonic Band Gap Structures Using a Micro-Transfer Molding Technique

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

Sutherland, Kevin Jerome

Photonic band gap (PBG) crystals are periodic dielectric structures that manipulate electromagnetic radiation in a manner similar to semiconductor devices manipulating electrons. Whereas a semiconductor material exhibits an electronic band gap in which electrons cannot exist, similarly, a photonic crystal containing a photonic band gap does not allow the propagation of specific frequencies of electromagnetic radiation. This phenomenon results from the destructive Bragg diffraction interference that a wave propagating at a specific frequency will experience because of the periodic change in dielectric permitivity. This gives rise to a variety of optical applications for improving the efficiency and effectiveness of opto-electronicmore » devices. These applications are reviewed later. Several methods are currently used to fabricate photonic crystals, which are also discussed in detail. This research involves a layer-by-layer micro-transfer molding ({mu}TM) and stacking method to create three-dimensional FCC structures of epoxy or titania. The structures, once reduced significantly in size can be infiltrated with an organic gain media and stacked on a semiconductor to improve the efficiency of an electronically pumped light-emitting diode. Photonic band gap structures have been proven to effectively create a band gap for certain frequencies of electro-magnetic radiation in the microwave and near-infrared ranges. The objective of this research project was originally two-fold: to fabricate a three dimensional (3-D) structure of a size scaled to prohibit electromagnetic propagation within the visible wavelength range, and then to characterize that structure using laser dye emission spectra. As a master mold has not yet been developed for the micro transfer molding technique in the visible range, the research was limited to scaling down the length scale as much as possible with the current available technology and characterizing these structures with other methods.« less

Hybrid structures based on gold nanoparticles and semiconductor quantum dots for biosensor applications.

PubMed

Kurochkina, Margarita; Konshina, Elena; Oseev, Aleksandr; Hirsch, Soeren

2018-01-01

The luminescence amplification of semiconductor quantum dots (QD) in the presence of self-assembled gold nanoparticles (Au NPs) is one of way for creating biosensors with highly efficient transduction. The objective of this study was to fabricate the hybrid structures based on semiconductor CdSe/ZnS QDs and Au NP arrays and to use them as biosensors of protein. In this paper, the hybrid structures based on CdSe/ZnS QDs and Au NP arrays were fabricated using spin coating processes. Au NP arrays deposited on a glass wafer were investigated by optical microscopy and absorption spectroscopy depending on numbers of spin coating layers and their baking temperature. Bovine serum albumin (BSA) was used as the target protein analyte in a phosphate buffer. A confocal laser scanning microscope was used to study the luminescent properties of Au NP/QD hybrid structures and to test BSA. The dimensions of Au NP aggregates increased and the space between them decreased with increasing processing temperature. At the same time, a blue shift of the plasmon resonance peak in the absorption spectra of Au NP arrays was observed. The deposition of CdSe/ZnS QDs with a core diameter of 5 nm on the surface of the Au NP arrays caused an increase in absorption and a red shift of the plasmon peak in the spectra. The exciton-plasmon enhancement of the QDs' photoluminescence intensity has been obtained at room temperature for hybrid structures with Au NPs array pretreated at temperatures of 100°C and 150°C. It has been found that an increase in the weight content of BSA increases the photoluminescence intensity of such hybrid structures. The ability of the qualitative and quantitative determination of protein content in solution using the Au NP/QD structures as an optical biosensor has been shown experimentally.

Hybrid structures based on gold nanoparticles and semiconductor quantum dots for biosensor applications

PubMed Central

Kurochkina, Margarita; Konshina, Elena; Oseev, Aleksandr; Hirsch, Soeren

2018-01-01

Background The luminescence amplification of semiconductor quantum dots (QD) in the presence of self-assembled gold nanoparticles (Au NPs) is one of way for creating biosensors with highly efficient transduction. Aims The objective of this study was to fabricate the hybrid structures based on semiconductor CdSe/ZnS QDs and Au NP arrays and to use them as biosensors of protein. Methods In this paper, the hybrid structures based on CdSe/ZnS QDs and Au NP arrays were fabricated using spin coating processes. Au NP arrays deposited on a glass wafer were investigated by optical microscopy and absorption spectroscopy depending on numbers of spin coating layers and their baking temperature. Bovine serum albumin (BSA) was used as the target protein analyte in a phosphate buffer. A confocal laser scanning microscope was used to study the luminescent properties of Au NP/QD hybrid structures and to test BSA. Results The dimensions of Au NP aggregates increased and the space between them decreased with increasing processing temperature. At the same time, a blue shift of the plasmon resonance peak in the absorption spectra of Au NP arrays was observed. The deposition of CdSe/ZnS QDs with a core diameter of 5 nm on the surface of the Au NP arrays caused an increase in absorption and a red shift of the plasmon peak in the spectra. The exciton–plasmon enhancement of the QDs’ photoluminescence intensity has been obtained at room temperature for hybrid structures with Au NPs array pretreated at temperatures of 100°C and 150°C. It has been found that an increase in the weight content of BSA increases the photoluminescence intensity of such hybrid structures. Conclusion The ability of the qualitative and quantitative determination of protein content in solution using the Au NP/QD structures as an optical biosensor has been shown experimentally. PMID:29731613

Ba2NiOsO6: a Dirac-Mott insulator with ferromagnetism near 100 K

NASA Astrophysics Data System (ADS)

Feng, Hl; Calder, S.; Ghimire, M.; Yuan, Yh; Shirako, Y.; Tsujimoto, Y.; Matsushita, Y.; Hu, Z.; Kuo, Cy; Tjeng, Lh; Pi, Tw; Soo, Yl; He, Jf; Tanaka, M.; Katsuya, Y.; Richte, M.; Yamaura, Kazunari

The ferromagnetic semiconductor Ba2NiOsO6(Tmag 100 K) was synthesized at 6 GPa and 1500 ° C. It crystallizes into a double perovskite structure [Fm-3 m; a = 8.0428(1)], where the Ni2+ and Os6+ ions are perfectly ordered at the perovskite B-site. We show that the spin-orbit coupling of Os6+ plays an essential role in opening the charge gap. The magnetic state was investigated by density functional theory calculations and powder neutron diffraction. The latter revealed a collinear ferromagnetic order in a >21-kOe magnetic field at 5 K. The ferromagnetic gapped state is fundamentally different from that of known dilute magnetic semiconductors such as (Ga,Mn)As and (Cd,Mn)Te (Tmag<180 K), the spin-gapless semiconductor Mn2CoAl (Tmag 720 K), and the ferromagnetic insulators EuO (Tmag 70 K) and Bi3Cr3O11(Tmag 220 K). It is also qualitatively different from known ferrimagnetic insulator/semiconductors, which are characterized by an antiparallel spin arrangement. Our report of cubic Ba2NiOsO6 heralds a new class of FM insulator oxides, which may be useful in developing a practical magnetic semiconductor that can be employed in spintronic and quantum magnetic devices.

Tunneling effect on double potential barriers GaAs and PbS

NASA Astrophysics Data System (ADS)

Prastowo, S. H. B.; Supriadi, B.; Ridlo, Z. R.; Prihandono, T.

2018-04-01

A simple model of transport phenomenon tunnelling effect through double barrier structure was developed. In this research we concentrate on the variation of electron energy which entering double potential barriers to transmission coefficient. The barriers using semiconductor materials GaAs (Galium Arsenide) with band-gap energy 1.424 eV, distance of lattice 0.565 nm, and PbS (Lead Sulphide) with band gap energy 0.41 eV distance of lattice is 18 nm. The Analysisof tunnelling effect on double potentials GaAs and PbS using Schrodinger’s equation, continuity, and matrix propagation to get transmission coefficient. The maximum energy of electron that we use is 1.0 eV, and observable from 0.0025 eV- 1.0 eV. The shows the highest transmission coefficient is0.9982 from electron energy 0.5123eV means electron can pass the barriers with probability 99.82%. Semiconductor from materials GaAs and PbS is one of selected material to design semiconductor device because of transmission coefficient directly proportional to bias the voltage of semiconductor device. Application of the theoretical analysis of resonant tunnelling effect on double barriers was used to design and develop new structure and combination of materials for semiconductor device (diode, transistor, and integrated circuit).

New Insight into the Angle Insensitivity of Ultrathin Planar Optical Absorbers for Broadband Solar Energy Harvesting.

PubMed

Liu, Dong; Yu, Haitong; Duan, Yuanyuan; Li, Qiang; Xuan, Yimin

2016-09-01

Two challenging problems still remain for optical absorbers consisting of an ultrathin planar semiconductor film on top of an opaque metallic substrate. One is the angle-insensitive mechanism and the other is the system design needed for broadband solar energy harvesting. Here, first we theoretically demonstrates that the high refractive index, instead of the ultrathin feature as reported in previous studies, is the physical origin of the angle insensitivity for ultrathin planar optical absorbers. They exhibit omnidirectional resonance for TE polarization due to the high complex refractive index difference between the semiconductor and the air, while for TM polarization the angle insensitivity persists up to an incident angle related to the semiconductor refractive index. These findings were validated by fabricating and characterizing an 18 nm Ge/Ag absorber sample (representative of small band gap semiconductors for photovoltaic applications) and a 22 nm hematite/Ag sample (representative of large band gap semiconductors for photoelectrochemical applications). Then, we took advantage of angle insensitivity and designed a spectrum splitting configuration for broadband solar energy harvesting. The cascaded solar cell and unassisted solar water splitting systems have photovoltaic and photoelectrochemical cells that are also spectrum splitters, so an external spectrum splitting element is not needed.

Semiconductor nanocrystals for novel optical applications

NASA Astrophysics Data System (ADS)

Moon, Jong-Sik

Inspired by the promise of enhanced spectral response, photorefractive polymeric composites photosensitized with semiconductor nanocrystals have emerged as an important class of materials. Here, we report on the photosensitization of photorefractive polymeric composites at visible wavelengths through the inclusion of narrow band-gap semiconductor nanocrystals composed of PbS. Through this approach, internal diffraction efficiencies in excess of 82%, two-beam-coupling gain coefficients in excess of 211 cm-1, and response times 34 ms have been observed, representing some of the best figures-of-merit reported on this class of materials. In addition to providing efficient photosensitization, however, extensive studies of these hybrid composites have indicated that the inclusion of nanocrystals also provides an enhancement in the charge-carrier mobility and subsequent reduction in the photorefractive response time. Through this approach with PbS as charge-carrier, unprecedented response times of 399 micros were observed, opening the door for video and other high-speed applications. It is further demonstrated that this improvement in response time occurs with little sacrifice in photorefractive efficiency and with internal diffraction efficiencies of 72% and two- beam-coupling gain coefficients of 500 cm-1 being measured. A thorough analysis of the experimental data is presented, supporting the hypothesized mechanism of the enhanced charge mobility without the accompaniment of superfluous traps. Finally, water soluble InP/ZnS and CdSe/ZnS quantum dots interacted with CPP and Herceptin to apply them as a bio-maker. Both of quantum dots showed the excellent potential for use in biomedical imaging and drug delivery applications. It is anticipated that these approaches can play a significant role in the eventual commercialization of these classes of materials.

Strontium ruthenate-anatase titanium dioxide heterojunctions from first-principles: Electronic structure, spin, and interface dipoles

NASA Astrophysics Data System (ADS)

Ferdous, Naheed; Ertekin, Elif

2016-07-01

The epitaxial integration of functional oxides with wide band gap semiconductors offers the possibility of new material systems for electronics and energy conversion applications. We use first principles to consider an epitaxial interface between the correlated metal oxide SrRuO3 and the wide band gap semiconductor TiO2, and assess energy level alignment, interfacial chemistry, and interfacial dipole formation. Due to the ferromagnetic, half-metallic character of SrRuO3, according to which only one spin is present at the Fermi level, we demonstrate the existence of a spin dependent band alignment across the interface. For two different terminations of SrRuO3, the interface is found to be rectifying with a Schottky barrier of ≈1.3-1.6 eV, in good agreement with experiment. In the minority spin, SrRuO3 exhibits a Schottky barrier alignment with TiO2 and our calculated Schottky barrier height is in excellent agreement with previous experimental measurements. For majority spin carriers, we find that SrRuO3 recovers its exchange splitting gap and bulk-like properties within a few monolayers of the interface. These results demonstrate a possible approach to achieve spin-dependent transport across a heteroepitaxial interface between a functional oxide material and a conventional wide band gap semiconductor.

Surface characterization and orientation interaction between diamond- like carbon layer structure and dimeric liquid crystals

NASA Astrophysics Data System (ADS)

Naradikian, H.; Petrov, M.; Katranchev, B.; Milenov, T.; Tinchev, S.

2017-01-01

Diamond-like carbon (DLC) and amorphous carbon films are very promising type of semiconductor materials. Depending on the hybridization sp2/sp3 ratio, the material’s band gap varies between 0.8 and 3 eV. Moreover carbon films possess different interesting for practice properties: comparable to the Silicon, Diamond like structure has 22-time better thermal conductivity etc. Here we present one type of implementation of such type nanostructure. That is one attempt for orientation of dimeric LC by using of pre-deposited DLC layer with different ratio of sp2/sp3 hybridized carbon content. It could be expected a pronounced π1-π2interaction between s and p orbital levels on the surface and the dimeric ring of LC. We present comparison of surface anchoring strengths of both orientation inter-surfaces DLC/dimeric LC and single wall carbon nanotubes (SWCNT)/dimeric LC. The mechanism of interaction of dimeric LC and activated surfaces with DLC or SWCNT will be discussed. In both cases we have π-π interaction, which in combination with hydrogen bonding, typical for the dimeric LCs, influence the LC alignment. The Raman spectroscopy data evidenced the presence of charge transfer between contacting hexagonal rings of DLC and the C = O groups of the LC molecules.

Accuracy of electron densities obtained via Koopmans-compliant hybrid functionals

NASA Astrophysics Data System (ADS)

Elmaslmane, A. R.; Wetherell, J.; Hodgson, M. J. P.; McKenna, K. P.; Godby, R. W.

2018-04-01

We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrödinger equation. We determine the admixture of Hartree-Fock exchange to approximate exchange-correlation in our hybrid functional via one of several physically justified constraints, including the generalized Koopmans' theorem. We find that hybrid functionals yield strikingly accurate electron densities and gaps in both exchange-dominated and correlated systems. We also discuss the role of the screened Fock operator in the success of hybrid functionals.

Gap structure in Fe-based superconductors with accidental nodes: The role of hybridization

NASA Astrophysics Data System (ADS)

Hinojosa, Alberto; Chubukov, Andrey V.

2015-06-01

We study the effects of hybridization between the two electron pockets in Fe-based superconductors with s -wave gap with accidental nodes. We argue that hybridization reconstructs the Fermi surfaces and also induces an additional interpocket pairing component. We analyze how these two effects modify the gap structure by tracing the position of the nodal points of the energy dispersions in the superconducting state. We find three possible outcomes. In the first, the nodes simply shift their positions in the Brillouin zone; in the second, the nodes merge and disappear, in which case the gap function has either equal or opposite signs on the electron pockets; in the third, a new set of nodal points emerges, doubling the original number of nodes.

Prediction of weak topological insulators in layered semiconductors.

PubMed

Yan, Binghai; Müchler, Lukas; Felser, Claudia

2012-09-14

We report the discovery of weak topological insulators by ab initio calculations in a honeycomb lattice. We propose a structure with an odd number of layers in the primitive unit cell as a prerequisite for forming weak topological insulators. Here, the single-layered KHgSb is the most suitable candidate for its large bulk energy gap of 0.24 eV. Its side surface hosts metallic surface states, forming two anisotropic Dirac cones. Although the stacking of even-layered structures leads to trivial insulators, the structures can host a quantum spin Hall layer with a large bulk gap, if an additional single layer exists as a stacking fault in the crystal. The reported honeycomb compounds can serve as prototypes to aid in the finding of new weak topological insulators in layered small-gap semiconductors.

Aqueous synthesis of III-V semiconductor GaP and InP exhibiting pronounced quantum confinement.

PubMed

Gao, Shanmin; Lu, Jun; Chen, Nan; Zhao, Yan; Xie, Yi

2002-12-21

A mild aqueous synthesis route was successfully established to synthesize well crystallized and monodisperse GaP and InP nanocrystals, which were proved to exhibit pronounced quantum confinement by room-temperature UV/Vis adsorption and photoluminescence (PL) spectra.

Solar cells based on InP/GaP/Si structure

NASA Astrophysics Data System (ADS)

Kvitsiani, O.; Laperashvil, D.; Laperashvili, T.; Mikelashvili, V.

2016-10-01

Solar cells (SCs) based on III-V semiconductors are reviewed. Presented work emphases on the Solar Cells containing Quantum Dots (QDs) for next-generation photovoltaics. In this work the method of fabrication of InP QDs on III-V semiconductors is investigated. The original method of electrochemical deposition of metals: indium (In), gallium (Ga) and of alloys (InGa) on the surface of gallium phosphide (GaP), and mechanism of formation of InP QDs on GaP surface is presented. The possibilities of application of InP/GaP/Si structure as SC are discussed, and the challenges arising is also considered.

Electronic modification of Cu-based chalcopyrite semiconductors induced by lattice deformation and composition alchemy

NASA Astrophysics Data System (ADS)

Jiang, F. D.; Feng, J. Y.

2008-02-01

Using first principles calculation, we systematically investigate the electronic modification of Cu-based chalcopyrite semiconductors induced by lattice deformation and composition alchemy. It is shown that the optical band gap Eg is remarkably sensitive to the anion displacement μ, resulting from the opposite shifts of conduction band minimum and valence band maximum. Meanwhile, the dependence of structural parameters of alloyed compounds on alloy composition x is demonstrated for both cation and anion alloying. The d orbitals of group-III cations are found to be of great importance in the calculation. Abnormal changes in the optical band gap Eg induced by anion alloying are addressed.

Efficient semiconductor multicycle terahertz pulse source

NASA Astrophysics Data System (ADS)

Nugraha, P. S.; Krizsán, G.; Polónyi, Gy; Mechler, M. I.; Hebling, J.; Tóth, Gy; Fülöp, J. A.

2018-05-01

Multicycle THz pulse generation by optical rectification in GaP semiconductor nonlinear material is investigated by numerical simulations. It is shown that GaP can be an efficient and versatile source with up to about 8% conversion efficiency and a tuning range from 0.1 THz to about 7 THz. Contact-grating technology for pulse-front tilt can ensure an excellent focusability and scaling the THz pulse energy beyond 1 mJ. Shapeable infrared pump pulses with a constant intensity-modulation period can be delivered for example by a flexible and efficient dual-chirped optical parametric amplifier. Potential applications include linear and nonlinear THz spectroscopy and THz-driven acceleration of electrons.

Optical conductivity calculation of a k.p model semiconductor GaAs incorporating first-order electron-hole vertex correction

NASA Astrophysics Data System (ADS)

Nurhuda, Maryam; Aziz Majidi, Muhammad

2018-04-01

The role of excitons in semiconducting materials carries potential applications. Experimental results show that excitonic signals also appear in optical absorption spectra of semiconductor system with narrow gap, such as Gallium Arsenide (GaAs). While on the theoretical side, calculation of optical spectra based purely on Density Functional Theory (DFT) without taking electron-hole (e-h) interactions into account does not lead to the appearance of any excitonic signal. Meanwhile, existing DFT-based algorithms that include a full vertex correction through Bethe-Salpeter equation may reveal an excitonic signal, but the algorithm has not provided a way to analyze the excitonic signal further. Motivated to provide a way to isolate the excitonic effect in the optical response theoretically, we develop a method of calculation for the optical conductivity of a narrow band-gap semiconductor GaAs within the 8-band k.p model that includes electron-hole interactions through first-order electron-hole vertex correction. Our calculation confirms that the first-order e-h vertex correction reveals excitonic signal around 1.5 eV (the band gap edge), consistent with the experimental data.

Resolution of the Band Gap Prediction Problem for Materials Design

DOE PAGES

Crowley, Jason M.; Tahir-Kheli, Jamil; Goddard, William A.

2016-03-04

An important property with any new material is the band gap. Standard density functional theory methods grossly underestimate band gaps. This is known as the band gap problem. Here in this paper, we show that the hybrid B3PW91 density functional returns band gaps with a mean absolute deviation (MAD) from experiment of 0.22 eV over 64 insulators with gaps spanning a factor of 500 from 0.014 to 7 eV. The MAD is 0.28 eV over 70 compounds with gaps up to 14.2 eV, with a mean error of -0.03 eV. To benchmark the quality of the hybrid method, we comparedmore » the hybrid method to the rigorous GW many-body perturbation theory method. Surprisingly, the MAD for B3PW91 is about 1.5 times smaller than the MAD for GW. Furthermore, B3PW91 is 3-4 orders of magnitude faster computationally. Hence, B3PW91 is a practical tool for predicting band gaps of materials before they are synthesized and represents a solution to the band gap prediction problem.« less

High-temperature ferromagnetism in new n-type Fe-doped ferromagnetic semiconductor (In,Fe)Sb

NASA Astrophysics Data System (ADS)

Thanh Tu, Nguyen; Hai, Pham Nam; Anh, Le Duc; Tanaka, Masaaki

2018-06-01

Over the past two decades, intensive studies on various ferromagnetic semiconductor (FMS) materials have failed to realize reliable FMSs that have a high Curie temperature (T C > 300 K), good compatibility with semiconductor electronics, and characteristics superior to those of their nonmagnetic host semiconductors. Here, we demonstrate a new n-type Fe-doped narrow-gap III–V FMS, (In1‑ x ,Fe x )Sb. Its T C is unexpectedly high, reaching ∼335 K at a modest Fe concentration (x) of 16%. The anomalous Hall effect and magnetic circular dichroism (MCD) spectroscopy indicate that the high-temperature ferromagnetism in (In,Fe)Sb thin films is intrinsic and originates from the zinc-blende (In,Fe)Sb alloy semiconductor.

Theoretical and experimental studies on wide-band-gap p-type conductive BaCuSeF and related compounds

NASA Astrophysics Data System (ADS)

Sakakima, Hiroshi; Nishitani, Mikihiko; Yamamoto, Koichi; Wada, Takahiro

2015-08-01

BaCuSeF and related compounds, MCuQF (M = Ba, Sr; Q = Se, S), are known to show p-type conduction. The formation energies of the Cu vacancy ΔH[VCu] in a MCuQF system were computed by first-principles calculation with a generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof (PBE) functional as an electron exchange and correlation functional. The density of states (DOS) of BaCuSeF was calculated with the hybrid functional of Heyd-Scuseria-Ernzerhof (HSE) 06. ΔH[VCu] was found to be very small under both the Cu- and Q-rich conditions, which probably contributes to p-type conduction. The electronic structure of BaCuSeF was studied by X-ray photoelectron spectroscopy (XPS) with UV photoelectron yield spectroscopy (UVPYS) and photoemission yield spectroscopy (PYS). The determined depth of the top of the valence band relative to the vacuum level was about 4.9 eV. This value is desirable for applications in compound semiconductor thin-film tandem solar cells since the absorbers of polycrystalline thin-film solar cells, such as CdTe and Cu(In,Ga)Se2, are p-type semiconductors. The DOS of BaCuSeF calculated with the HSE06 functional was almost consistent with the XPS spectrum.

Editorial

NASA Astrophysics Data System (ADS)

Bruzzi, Mara; Cartiglia, Nicolo; Pace, Emanuele; Talamonti, Cinzia

2015-10-01

The 10th edition of the International Conference on Radiation Effects on Semiconductor Materials, Detectors and Devices (RESMDD) was held in Florence, at Dipartimento di Fisica ed Astronomia on October 8-10, 2014. It has been aimed at discussing frontier research activities in several application fields as nuclear and particle physics, astrophysics, medical and solid-state physics. Main topics discussed in this conference concern performance of heavily irradiated silicon detectors, developments required for the luminosity upgrade of the Large Hadron Collider (HL-LHC), ultra-fast silicon detectors design and manufacturing, high-band gap semiconductor detectors, novel semiconductor-based devices for medical applications, radiation damage issues in semiconductors and related radiation-hardening technologies.

Superlattices and Semiconductor/Semiconductor Interfaces.

DTIC Science & Technology

1984-01-17

the electron effective ’J. N. Schulman and T. C. Mc"il AppI. Phys. Lett 34. 66311979). masse in the snuff band-gap alloys, suggesting reducedp- 3.P...et al. " have made DLTS measurements on n-type, , lead to the loss of electrically active indium through the for- indium doped CdTe films grown on BaF

ZnSe based semiconductor core-shell structures: From preparation to application

NASA Astrophysics Data System (ADS)

Sun, Chengcheng; Gu, Yarong; Wen, Weijia; Zhao, Lijuan

2018-07-01

Inorganic core-shell semiconductor materials have attracted increasing interest in recent years because of the unique structure, stable chemical properties and high performance in devices. With special properties such as a direct band-gap and excellent photoelectrical characteristics, ZnSe based semiconductor core-shell structures are promising materials for applications in such fields as photocatalysts, light-emitting diodes, solar cells, photodetectors, biomedical science and so on. However, few reviews on ZnSe based semiconductor core-shell structures have been reported so far. Therefore this manuscript mainly focuses on the research activities on ZnSe based semiconductor core-shell composites including various preparation methods and the applications of these core-shell structures, especially in photocatalysts, light emitting, solar cells and photodetectors. The possibilities and limitations of studies on ZnSe based semiconductor core-shell composites are also highlighted.

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

DOE PAGES

Goyal, Anuj; Gorai, Prashun; Toberer, Eric S.; ...

2017-11-10

Semiconductor dopability is inherently limited by intrinsic defect chemistry. In many thermoelectric materials, narrow band gaps due to strong spin-orbit interactions make accurate atomic level predictions of intrinsic defect chemistry and self-doping computationally challenging. For this study, we use different levels of theory to model point defects in PbTe, and compare and contrast the results against each other and a large body of experimental data. We find that to accurately reproduce the intrinsic defect chemistry and known self-doping behavior of PbTe, it is essential to (a) go beyond the semi-local GGA approximation to density functional theory, (b) include spin-orbit coupling,more » and (c) utilize many-body GW theory to describe the positions of individual band edges. The hybrid HSE functional with spin-orbit coupling included, in combination with the band edge shifts from G0W0 is the only approach that accurately captures both the intrinsic conductivity type of PbTe as function of synthesis conditions as well as the measured charge carrier concentrations, without the need for experimental inputs. Our results reaffirm the critical role of the position of individual band edges in defect calculations, and demonstrate that dopability can be accurately predicted in such challenging narrow band gap materials.« less

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

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

Goyal, Anuj; Gorai, Prashun; Toberer, Eric S.

Semiconductor dopability is inherently limited by intrinsic defect chemistry. In many thermoelectric materials, narrow band gaps due to strong spin-orbit interactions make accurate atomic level predictions of intrinsic defect chemistry and self-doping computationally challenging. For this study, we use different levels of theory to model point defects in PbTe, and compare and contrast the results against each other and a large body of experimental data. We find that to accurately reproduce the intrinsic defect chemistry and known self-doping behavior of PbTe, it is essential to (a) go beyond the semi-local GGA approximation to density functional theory, (b) include spin-orbit coupling,more » and (c) utilize many-body GW theory to describe the positions of individual band edges. The hybrid HSE functional with spin-orbit coupling included, in combination with the band edge shifts from G0W0 is the only approach that accurately captures both the intrinsic conductivity type of PbTe as function of synthesis conditions as well as the measured charge carrier concentrations, without the need for experimental inputs. Our results reaffirm the critical role of the position of individual band edges in defect calculations, and demonstrate that dopability can be accurately predicted in such challenging narrow band gap materials.« less

First-principles calculation of intrinsic defect chemistry and self-doping in PbTe

NASA Astrophysics Data System (ADS)

Goyal, Anuj; Gorai, Prashun; Toberer, Eric S.; Stevanović, Vladan

2017-10-01

Semiconductor dopability is inherently limited by intrinsic defect chemistry. In many thermoelectric materials, narrow band gaps due to strong spin-orbit interactions make accurate atomic level predictions of intrinsic defect chemistry and self-doping computationally challenging. Here we use different levels of theory to model point defects in PbTe, and compare and contrast the results against each other and a large body of experimental data. We find that to accurately reproduce the intrinsic defect chemistry and known self-doping behavior of PbTe, it is essential to (a) go beyond the semi-local GGA approximation to density functional theory, (b) include spin-orbit coupling, and (c) utilize many-body GW theory to describe the positions of individual band edges. The hybrid HSE functional with spin-orbit coupling included, in combination with the band edge shifts from G0W0 is the only approach that accurately captures both the intrinsic conductivity type of PbTe as function of synthesis conditions as well as the measured charge carrier concentrations, without the need for experimental inputs. Our results reaffirm the critical role of the position of individual band edges in defect calculations, and demonstrate that dopability can be accurately predicted in such challenging narrow band gap materials.

Looking into the crystal ball: future device learning using hybrid e-beam and optical lithography (Keynote Paper)

NASA Astrophysics Data System (ADS)

Steen, S. E.; McNab, S. J.; Sekaric, L.; Babich, I.; Patel, J.; Bucchignano, J.; Rooks, M.; Fried, D. M.; Topol, A. W.; Brancaccio, J. R.; Yu, R.; Hergenrother, J. M.; Doyle, J. P.; Nunes, R.; Viswanathan, R. G.; Purushothaman, S.; Rothwell, M. B.

2005-05-01

Semiconductor process development teams are faced with increasing process and integration complexity while the time between lithographic capability and volume production has remained more or less constant over the last decade. Lithography tools have often gated the volume checkpoint of a new device node on the ITRS roadmap. The processes have to be redeveloped after the tooling capability for the new groundrule is obtained since straight scaling is no longer sufficient. In certain cases the time window that the process development teams have is actually decreasing. In the extreme, some forecasts are showing that by the time the 45nm technology node is scheduled for volume production, the tooling vendors will just begin shipping the tools required for this technology node. To address this time pressure, IBM has implemented a hybrid-lithography strategy that marries the advantages of optical lithography (high throughput) with electron beam direct write lithography (high resolution and alignment capability). This hybrid-lithography scheme allows for the timely development of semiconductor processes for the 32nm node, and beyond. In this paper we will describe how hybrid lithography has enabled early process integration and device learning and how IBM applied e-beam & optical hybrid lithography to create the world's smallest working SRAM cell.

Ring resonator based narrow-linewidth semiconductor lasers

NASA Technical Reports Server (NTRS)

Ksendzov, Alexander (Inventor)

2005-01-01

The present invention is a method and apparatus for using ring resonators to produce narrow linewidth hybrid semiconductor lasers. According to one embodiment of the present invention, the narrow linewidths are produced by combining the semiconductor gain chip with a narrow pass band external feedback element. The semi conductor laser is produced using a ring resonator which, combined with a Bragg grating, acts as the external feedback element. According to another embodiment of the present invention, the proposed integrated optics ring resonator is based on plasma enhanced chemical vapor deposition (PECVD) SiO.sub.2 /SiON/SiO.sub.2 waveguide technology.

Monolithic Ge-on-Si lasers for large-scale electronic-photonic integration

NASA Astrophysics Data System (ADS)

Liu, Jifeng; Kimerling, Lionel C.; Michel, Jurgen

2012-09-01

A silicon-based monolithic laser source has long been envisioned as a key enabling component for large-scale electronic-photonic integration in future generations of high-performance computation and communication systems. In this paper we present a comprehensive review on the development of monolithic Ge-on-Si lasers for this application. Starting with a historical review of light emission from the direct gap transition of Ge dating back to the 1960s, we focus on the rapid progress in band-engineered Ge-on-Si lasers in the past five years after a nearly 30-year gap in this research field. Ge has become an interesting candidate for active devices in Si photonics in the past decade due to its pseudo-direct gap behavior and compatibility with Si complementary metal oxide semiconductor (CMOS) processing. In 2007, we proposed combing tensile strain with n-type doping to compensate the energy difference between the direct and indirect band gap of Ge, thereby achieving net optical gain for CMOS-compatible diode lasers. Here we systematically present theoretical modeling, material growth methods, spontaneous emission, optical gain, and lasing under optical and electrical pumping from band-engineered Ge-on-Si, culminated by recently demonstrated electrically pumped Ge-on-Si lasers with >1 mW output in the communication wavelength window of 1500-1700 nm. The broad gain spectrum enables on-chip wavelength division multiplexing. A unique feature of band-engineered pseudo-direct gap Ge light emitters is that the emission intensity increases with temperature, exactly opposite to conventional direct gap semiconductor light-emitting devices. This extraordinary thermal anti-quenching behavior greatly facilitates monolithic integration on Si microchips where temperatures can reach up to 80 °C during operation. The same band-engineering approach can be extended to other pseudo-direct gap semiconductors, allowing us to achieve efficient light emission at wavelengths previously considered inaccessible.

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

Chen, Y.; Yi, H. T.; Wu, X.

Impressive performance of hybrid perovskite solar cells reported in recent years still awaits a comprehensive understanding of its microscopic origins. In this work, the intrinsic Hall mobility and photocarrier recombination coefficient are directly measured in these materials in steady-state transport studies. The results show that electron-hole recombination and carrier trapping rates in hybrid perovskites are very low. The bimolecular recombination coefficient (10 –11 to 10 –10 cm 3 s –1) is found to be on par with that in the best direct-band inorganic semiconductors, even though the intrinsic Hall mobility in hybrid perovskites is considerably lower (up to 60 cmmore » 2 V –1 s –1). Measured here, steady-state carrier lifetimes (of up to 3 ms) and diffusion lengths (as long as 650 μm) are significantly longer than those in high-purity crystalline inorganic semiconductors. As a result, we suggest that these experimental findings are consistent with the polaronic nature of charge carriers, resulting from an interaction of charges with methylammonium dipoles.« less

Plasmon coupled Fabry-Perot lasing enhancement in graphene/ZnO hybrid microcavity.

PubMed

Li, Jitao; Jiang, Mingming; Xu, Chunxiang; Wang, Yueyue; Lin, Yi; Lu, Junfeng; Shi, Zengliang

2015-03-19

The response of graphene surface plasmon (SP) in the ultraviolet (UV) region and the realization of short-wavelength semiconductor lasers not only are two hot research areas of great academic and practical significance, but also are two important issues lacked of good understanding. In this work, a hybrid Fabry-Perot (F-P) microcavity, comprising of monolayer graphene covered ZnO microbelt, was constructed to investigate the fundamental physics of graphene SP and the functional extension of ZnO UV lasing. Through the coupling between graphene SP modes and conventional optical microcavity modes of ZnO, improved F-P lasing performance was realized, including the lowered lasing threshold, the improved lasing quality and the remarkably enhanced lasing intensity. The underlying mechanism of the improved lasing performance was proposed based on theoretical simulation and experimental characterization. The results are helpful to design new types of optic and photoelectronic devices based on SP coupling in graphene/semiconductor hybrid structures.

Plasmon coupled Fabry-Perot lasing enhancement in graphene/ZnO hybrid microcavity

PubMed Central

Li, Jitao; Jiang, Mingming; Xu, Chunxiang; Wang, Yueyue; Lin, Yi; Lu, Junfeng; Shi, Zengliang

2015-01-01

The response of graphene surface plasmon (SP) in the ultraviolet (UV) region and the realization of short-wavelength semiconductor lasers not only are two hot research areas of great academic and practical significance, but also are two important issues lacked of good understanding. In this work, a hybrid Fabry-Perot (F-P) microcavity, comprising of monolayer graphene covered ZnO microbelt, was constructed to investigate the fundamental physics of graphene SP and the functional extension of ZnO UV lasing. Through the coupling between graphene SP modes and conventional optical microcavity modes of ZnO, improved F-P lasing performance was realized, including the lowered lasing threshold, the improved lasing quality and the remarkably enhanced lasing intensity. The underlying mechanism of the improved lasing performance was proposed based on theoretical simulation and experimental characterization. The results are helpful to design new types of optic and photoelectronic devices based on SP coupling in graphene/semiconductor hybrid structures. PMID:25786359

Tuning polarity and improving charge transport in organic semiconductors

NASA Astrophysics Data System (ADS)

Oh, Joon Hak; Han, A.-Reum; Yu, Hojeong; Lee, Eun Kwang; Jang, Moon Jeong

2013-09-01

Although state-of-the-art ambipolar polymer semiconductors have been extensively reported in recent years, highperformance ambipolar polymers with tunable dominant polarity are still required to realize on-demand, target-specific, high-performance organic circuitry. Herein, dithienyl-diketopyrrolopyrrole (TDPP)-based polymer semiconductors with engineered side-chains have been synthesized, characterized and employed in ambipolar organic field-effect transistors, in order to achieve controllable and improved electrical properties. Thermally removable tert-butoxycarbonyl (t-BOC) groups and hybrid siloxane-solubilizing groups are introduced as the solubilizing groups, and they are found to enable the tunable dominant polarity and the enhanced ambipolar performance, respectively. Such outstanding performance based on our molecular design strategies makes these ambipolar polymer semiconductors highly promising for low-cost, large-area, and flexible electronics.

Optical Spectroscopy of Hybrid Semiconductor Quantum Dots and Metal Nanoparticles

DTIC Science & Technology

2014-11-07

Theoretical studies of spin- photon entangled complementarity”. Mr. Anderson Hayes in physics finished B.S. degree in May 2013 with a capstone thesis entitled...working on “Semiconductor quantum dots and photon entanglement ”. Mr. Quinn Allen Hailes, undergraduate student in physics completed B.S. degree in...great interests for the Department of Defense’s (DoD) photonic applications. Our research focused on developing and characterizing advanced optical

Exciton Hybridisation in Organic-Inorganic Semiconductor Microcavities

DTIC Science & Technology

2002-02-01

hybridizing organic and inorganic semiconductors in microcavities to produce a highly efficient light source that could be either a laser or a very efficient...such process may also have an important effect on the spectral distribution of photoluminescence from the microcavity and can be considered as a...Absorption (solid dots) and photoluminescence emission (open circles) of a thin film of J-aggregated cyanine dyes in a PVA matrix. Note, the chemical

Molecules on si: electronics with chemistry.

PubMed

Vilan, Ayelet; Yaffe, Omer; Biller, Ariel; Salomon, Adi; Kahn, Antoine; Cahen, David

2010-01-12

Basic scientific interest in using a semiconducting electrode in molecule-based electronics arises from the rich electrostatic landscape presented by semiconductor interfaces. Technological interest rests on the promise that combining existing semiconductor (primarily Si) electronics with (mostly organic) molecules will result in a whole that is larger than the sum of its parts. Such a hybrid approach appears presently particularly relevant for sensors and photovoltaics. Semiconductors, especially Si, present an important experimental test-bed for assessing electronic transport behavior of molecules, because they allow varying the critical interface energetics without, to a first approximation, altering the interfacial chemistry. To investigate semiconductor-molecule electronics we need reproducible, high-yield preparations of samples that allow reliable and reproducible data collection. Only in that way can we explore how the molecule/electrode interfaces affect or even dictate charge transport, which may then provide a basis for models with predictive power.To consider these issues and questions we will, in this Progress Report, review junctions based on direct bonding of molecules to oxide-free Si.describe the possible charge transport mechanisms across such interfaces and evaluate in how far they can be quantified.investigate to what extent imperfections in the monolayer are important for transport across the monolayer.revisit the concept of energy levels in such hybrid systems.

Alternative photocatalysts to TiO2 for the photocatalytic reduction of CO2

NASA Astrophysics Data System (ADS)

Nikokavoura, Aspasia; Trapalis, Christos

2017-01-01

The increased concentration of CO2 in the atmosphere, originating from the burning of fossil fuels in stationary and mobile sources, is referred as the "Anthropogenic Greenhouse Effect" and constitutes a major environmental concern. The scientific community is highly concerned about the resulting enhancement of the mean atmospheric temperature, so a vast diversity of methods has been applied. Thermochemical, electrochemical, photocatalytic, photoelectrochemical processes, as well as combination of solar electricity generation and water splitting processes have been performed in order to lower the CO2 atmospheric levels. Photocatalytic methods are environmental friendly and succeed in reducing the atmospheric CO2 concentration and producing fuels or/and useful organic compounds at the same time. The most common photocatalysts for the CO2 reduction are the inorganic, the carbon based semiconductors and the hybrids based on semiconductors, which combine stability, low cost and appropriate structure in order to accomplish redox reactions. In this review, inorganic semiconductors such as single-metal oxide, mixed-metal oxides, metal oxide composites, layered double hydroxides (LDHs), salt composites, carbon based semiconductors such as graphene based composites, CNT composites, g-C3N4 composites and hybrid organic-inorganic materials (ZIFs) were studied. TiO2 and Ti based photocatalysts are extensively studied and therefore in this review they are not mentioned.

Hybrid organic-inorganic sol-gel materials and components for integrated optoelectronics

NASA Astrophysics Data System (ADS)

Lu, Dong

On the technical platform of hybrid organic-inorganic sol-gel, the integrated optoelectronics in the forms of heterogeneous integration between the hybrid sol-gel waveguide and the high refractive index semiconductors and the nonlinear functional doping of disperse red chromophore into hybrid sol-gel is developed. The structure of hybrid sol-gel waveguide on high index semiconductor substrate is designed with BPM-CAD software. A hybrid sol-gel based on MAPTMS and TEOS suitable for lower cladding for the waveguide is developed. The multi-layer hybrid sol-gel waveguide with good mode confinement and low polarization dependence is fabricated on Si and InP. As proof of concept, a 1 x 12 beam splitter based on multimode interference is fabricated on silicon substrate. The device shows excess loss below 0.65 dB and imbalance below 0.28 dB for both TE and TM polarization. A nonlinear active hybrid sol-gel doped with disperse red 13 has been developed by simple co-solvent method. It permits high loading concentration and has low optical loss at 1550 nm. The second-order nonlinear property of the active sol-gel is induced with corona poling and studied with second harmonic generation. A 3-fold of enhancement in the poling efficiency is achieved by blue light assisted corona poling. The chromophore alignment stability is improved by reducing the free volume of the formed inorganic network from the sol-gel condensation reaction. An active sol-gel channel waveguide has been fabricated using active and passive hybrid sol-gel materials by only photopatterning and spin-coating. An amplitude modulator based on the active sol-gel containing 30 wt.% of DR13 shows an electro-optic coefficient of 14 pm/V at 1550 nm and stable operation within the observation time of 24 days.

Surface morphology and electrical properties of Au/Ni/ Left-Pointing-Angle-Bracket C Right-Pointing-Angle-Bracket /n-Ga{sub 2}O{sub 3}/p-GaSe Left-Pointing-Angle-Bracket KNO{sub 3} Right-Pointing-Angle-Bracket hybrid structures fabricated on the basis of a layered semiconductor with nanoscale ferroelectric inclusions

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

Bakhtinov, A. P., E-mail: chimsp@ukrpost.ua; Vodopyanov, V. N.; Netyaga, V. V.

2012-03-15

Features of the formation of Au/Ni/ Left-Pointing-Angle-Bracket C Right-Pointing-Angle-Bracket /n-Ga{sub 2}O{sub 3} hybrid nanostructures on a Van der Waals surface (0001) of 'layered semiconductor-ferroelectric' composite nanostructures (p-GaSe Left-Pointing-Angle-Bracket KNO{sub 3} Right-Pointing-Angle-Bracket ) are studied using atomic-force microscopy. The room-temperature current-voltage characteristics and the dependence of the impedance spectrum of hybrid structures on a bias voltage are studied. The current-voltage characteristic includes a resonance peak and a portion with negative differential resistance. The current attains a maximum at a certain bias voltage, when electric polarization switching in nanoscale three-dimensional inclusions in the layered GaSe matrix occurs. In the high-frequency region (fmore » > 10{sup 6} Hz), inductive-type impedance (a large negative capacitance of structures, {approx}10{sup 6} F/mm{sup 2}) is detected. This effect is due to spinpolarized electron transport in a series of interconnected semiconductor composite nanostructures with multiple p-GaSe Left-Pointing-Angle-Bracket KNO{sub 3} Right-Pointing-Angle-Bracket quantum wells and a forward-biased 'ferromagnetic metal-semiconductor' polarizer (Au/Ni/ Left-Pointing-Angle-Bracket C Right-Pointing-Angle-Bracket /n{sup +}-Ga{sub 2}O{sub 3}/n-Ga{sub 2}O{sub 3}). A shift of the maximum (current hysteresis) is detected in the current-voltage characteristics for various directions of the variations in bias voltage.« less

Electronic properties of hexagonal gallium phosphide: A DFT investigation

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

Kumar, Vipin; Shah, Esha V.; Roy, Debesh R., E-mail: drr@ashd.svnit.ac.in

2016-05-23

A detail density functional investigation is performed to develop hexagonal 2D gallium phosphide material. The geometry, band structure and density of states (total and projected) of 2D hexagonal GaP are reported in detail. It is heartening to note that the developed material is identified as an indirect band gap semiconductor. The indirect gap for this material is predicted as 1.97 eV at K-Γ, and a direct gap of 2.28 eV at K point is achieved, which is very close to the reported direct band gap for zinc blende and buckled structures of GaP.

Interpretation of quantum yields exceeding unity in photoelectrochemical systems

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

Szklarczyk, M.; Allen, R.E.

1986-10-20

In photoelectrochemical systems involving light shining on a semiconductor interfaced with an electrolyte, the quantum yield as a function of photon frequency ..nu.. is observed to exhibit a peak at h..nu..roughly-equal2E/sub g/, where E/sub g/ is the band gap of the semiconductor. The maximum in this peak is sometimes found to exceed unity. We provide an interpretation involving surface states and inelastic electron-electron scattering. The theory indicates that the effect should be observable for p-type semiconductors, but not n-type.

Electronic structure of metal-semiconductor nanojunctions in gold CdSe nanodumbbells.

PubMed

Steiner, D; Mokari, T; Banin, U; Millo, O

2005-07-29

The electronic properties of metal-semiconductor nanojunctions are investigated by scanning tunneling spectroscopy of gold-tipped CdSe rods. A gap similar to that in bare CdSe nanorods is observed near the nanodumbbell center, while subgap structure emerges near the metal-semiconductor nanocontact. This behavior is attributed to the formation of subgap interface states that vanish rapidly towards the center of the rod, consistent with theoretical predictions. These states lead also to modified Coulomb staircase, and in some cases to negative differential conductance, on the gold tips.

Tunability of temperature dependent THz photonic band gaps in 1-D photonic crystals composed of graded index materials and semiconductor InSb

NASA Astrophysics Data System (ADS)

Singh, Bipin K.; Pandey, Praveen C.; Rastogi, Vipul

2018-05-01

Tunable temperature dependent terahertz photonic band gaps (PBGs) in one-dimensional (1-D) photonic crystal composed of alternating layers of graded index and semiconductor materials are demonstrated. Results show the influence of temperature, geometrical parameters, grading profile and material damping factor on the PBGs. Number of PBG increases with increasing the layer thickness and their bandwidth can be tuned with external temperature and grading parameters. Lower order band gap is more sensitive to the temperature which shows increasing trend with temperature, and higher order PBGs can also be tuned by controlling the external temperature. Band edges of PBGs are shifted toward higher frequency side with increasing the temperature. Results show that the operational frequencies of PBGs are unaffected when loss involved. This work enables to design tunable Temperature dependent terahertz photonic devices such as reflectors, sensors and filters etc.

Electronic properties of III-nitride semiconductors: A first-principles investigation using the Tran-Blaha modified Becke-Johnson potential

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

Araujo, Rafael B., E-mail: rafaelbna@gmail.com; Almeida, J. S. de, E-mail: jailton-almeida@hotmail.com; Ferreira da Silva, A.

In this work, we use density functional theory to investigate the influence of semilocal exchange and correlation effects on the electronic properties of III-nitride semiconductors considering zinc-blende and wurtzite crystal structures. We find that the inclusion of such effects through the use of the Tran-Blaha modified Becke-Johnson potential yields an excellent description of the electronic structures of these materials giving energy band gaps which are systematically larger than the ones obtained with standard functionals such as the generalized gradient approximation. The discrepancy between the experimental and theoretical band gaps is then significantly reduced with semilocal exchange and correlation effects. However,more » the effective masses are overestimated in the zinc-blende nitrides, but no systematic trend is found in the wurtzite compounds. New results for energy band gaps and effective masses of zinc-blende and wurtzite indium nitrides are presented.« less

Laser Cooling of 2-6 Semiconductors

DTIC Science & Technology

2016-08-12

practical optical refrigeration . The challenge is the stoichiometric defect in bulk crystal which introduces mid-gap states that manifest as broad-band...cooling in semiconductor has stimulated strong interest in further scaling up towards practical optical refrigeration . The challenge is the...energy. The upconversion process is facilitated by the annihilation of phonons and leads to cooling of the matter. The concept of optical refrigeration

Room Temperature Hard Radiation Detectors Based on Solid State Compound Semiconductors: An Overview

NASA Astrophysics Data System (ADS)

Mirzaei, Ali; Huh, Jeung-Soo; Kim, Sang Sub; Kim, Hyoun Woo

2018-05-01

Si and Ge single crystals are the most common semiconductor radiation detectors. However, they need to work at cryogenic temperatures to decrease their noise levels. In contrast, compound semiconductors can be operated at room temperature due to their ability to grow compound materials with tunable densities, band gaps and atomic numbers. Highly efficient room temperature hard radiation detectors can be utilized in biomedical diagnostics, nuclear safety and homeland security applications. In this review, we discuss room temperature compound semiconductors. Since the field of radiation detection is broad and a discussion of all compound materials for radiation sensing is impossible, we discuss the most important materials for the detection of hard radiation with a focus on binary heavy metal semiconductors and ternary and quaternary chalcogenide compounds.

DFT Studies of Semiconductor and Scintillator Detection Materials

NASA Astrophysics Data System (ADS)

Biswas, Koushik

2013-03-01

Efficient radiation detection technology is dependent upon the development of new semiconductor and scintillator materials with advanced capabilities. First-principles based approaches can provide vital information about the structural, electrical, optical and defect properties that will help develop new materials. In addition to the predictive power of modern density functional methods, these techniques can be used to establish trends in properties that may lead to identifying new materials with optimum properties. We will discuss the properties of materials that are of current interest both in the field of scintillators and room temperature semiconductor detectors. In case of semiconductors, binary compounds such as TlBr, InI, CdTe and recently developed ternary chalcohalide Tl6SeI4 will be discussed. Tl6SeI4 mixes a halide (TlI) with a chalcogenide (Tl2Se), which results in an intermediate band gap (1.86 eV) between that of TlI (2.75 eV) and Tl2Se (0.6 eV). For scintillators, we will discuss the case of the elpasolite compounds whose rich chemical compositions should enable the fine-tuning of the band gap and band edges to achieve high light yield and fast scintillation response.

Anomalously small resistivity and thermopower of strongly compensated semiconductors and topological insulators

NASA Astrophysics Data System (ADS)

Chen, Tianran; Shklovskii, B. I.

2013-04-01

In the recent paper, we explained why the maximum bulk resistivity of topological insulators (TIs) such as Bi2Se3 is so small [B. Skinner, T. Chen, and B. I. Shklovskii, Phys. Rev. Lett.PRLTAO0031-900710.1103/PhysRevLett.109.176801 109, 176801 (2012)]. Using the model of completely compensated semiconductor we showed that when the Fermi level is pinned in the middle of the gap the activation energy of resistivity is Δ=0.3(Eg/2), where Eg is the semiconductor gap. In this paper, we consider a strongly compensated n-type semiconductor. We find the position of the Fermi level μ calculated from the bottom of the conduction band Ec and the activation energy of resistivity Δ as a function of compensation K, and show that Δ=0.3(Ec-μ) holds at any 0<1-K≪1. In the same range of relatively high temperatures, the Peltier energy (heat) Π is even smaller: Π≃Δ/2=0.15(Ec-μ). We also show that at low temperatures, the activated conductivity crosses over to variable range hopping (VRH) and find the characteristic temperature of VRH, TES, as a function of K.

HfSe2 and ZrSe2: Two-dimensional semiconductors with native high-κ oxides

PubMed Central

Mleczko, Michal J.; Zhang, Chaofan; Lee, Hye Ryoung; Kuo, Hsueh-Hui; Magyari-Köpe, Blanka; Moore, Robert G.; Shen, Zhi-Xun; Fisher, Ian R.; Nishi, Yoshio; Pop, Eric

2017-01-01

The success of silicon as a dominant semiconductor technology has been enabled by its moderate band gap (1.1 eV), permitting low-voltage operation at reduced leakage current, and the existence of SiO2 as a high-quality “native” insulator. In contrast, other mainstream semiconductors lack stable oxides and must rely on deposited insulators, presenting numerous compatibility challenges. We demonstrate that layered two-dimensional (2D) semiconductors HfSe2 and ZrSe2 have band gaps of 0.9 to 1.2 eV (bulk to monolayer) and technologically desirable “high-κ” native dielectrics HfO2 and ZrO2, respectively. We use spectroscopic and computational studies to elucidate their electronic band structure and then fabricate air-stable transistors down to three-layer thickness with careful processing and dielectric encapsulation. Electronic measurements reveal promising performance (on/off ratio > 106; on current, ~30 μA/μm), with native oxides reducing the effects of interfacial traps. These are the first 2D materials to demonstrate technologically relevant properties of silicon, in addition to unique compatibility with high-κ dielectrics, and scaling benefits from their atomically thin nature. PMID:28819644

Achievement of High-Response Organic Field-Effect Transistor NO₂ Sensor by Using the Synergistic Effect of ZnO/PMMA Hybrid Dielectric and CuPc/Pentacene Heterojunction.

PubMed

Han, Shijiao; Cheng, Jiang; Fan, Huidong; Yu, Junsheng; Li, Lu

2016-10-21

High-response organic field-effect transistor (OFET)-based NO₂ sensors were fabricated using the synergistic effect the synergistic effect of zinc oxide/poly(methyl methacrylate) (ZnO/PMMA) hybrid dielectric and CuPc/Pentacene heterojunction. Compared with the OFET sensors without synergistic effect, the fabricated OFET sensors showed a remarkable shift of saturation current, field-effect mobility and threshold voltage when exposed to various concentrations of NO₂ analyte. Moreover, after being stored in atmosphere for 30 days, the variation of saturation current increased more than 10 folds at 0.5 ppm NO₂. By analyzing the electrical characteristics, and the morphologies of organic semiconductor films of the OFET-based sensors, the performance enhancement was ascribed to the synergistic effect of the dielectric and organic semiconductor. The ZnO nanoparticles on PMMA dielectric surface decreased the grain size of pentacene formed on hybrid dielectric, facilitating the diffusion of CuPc molecules into the grain boundary of pentacene and the approach towards the conducting channel of OFET. Hence, NO₂ molecules could interact with CuPc and ZnO nanoparticles at the interface of dielectric and organic semiconductor. Our results provided a promising strategy for the design of high performance OFET-based NO₂ sensors in future electronic nose and environment monitoring.

Achievement of High-Response Organic Field-Effect Transistor NO2 Sensor by Using the Synergistic Effect of ZnO/PMMA Hybrid Dielectric and CuPc/Pentacene Heterojunction

PubMed Central

Han, Shijiao; Cheng, Jiang; Fan, Huidong; Yu, Junsheng; Li, Lu

2016-01-01

High-response organic field-effect transistor (OFET)-based NO2 sensors were fabricated using the synergistic effect the synergistic effect of zinc oxide/poly(methyl methacrylate) (ZnO/PMMA) hybrid dielectric and CuPc/Pentacene heterojunction. Compared with the OFET sensors without synergistic effect, the fabricated OFET sensors showed a remarkable shift of saturation current, field-effect mobility and threshold voltage when exposed to various concentrations of NO2 analyte. Moreover, after being stored in atmosphere for 30 days, the variation of saturation current increased more than 10 folds at 0.5 ppm NO2. By analyzing the electrical characteristics, and the morphologies of organic semiconductor films of the OFET-based sensors, the performance enhancement was ascribed to the synergistic effect of the dielectric and organic semiconductor. The ZnO nanoparticles on PMMA dielectric surface decreased the grain size of pentacene formed on hybrid dielectric, facilitating the diffusion of CuPc molecules into the grain boundary of pentacene and the approach towards the conducting channel of OFET. Hence, NO2 molecules could interact with CuPc and ZnO nanoparticles at the interface of dielectric and organic semiconductor. Our results provided a promising strategy for the design of high performance OFET-based NO2 sensors in future electronic nose and environment monitoring. PMID:27775653

Strategies for Closing the ITRS Funding Gap

DTIC Science & Technology

2008-08-01

The semiconductor industry needs to find creative ways to close the $1.1 – 1.5B research gap , first noted in 2003, between the funding being...2008 2. REPORT TYPE 3. DATES COVERED 00-00-2008 to 00-00-2008 4. TITLE AND SUBTITLE Strategies for Closing the ITRS Funding Gap 5a. CONTRACT...Rev. 8-98) Prescribed by ANSI Std Z39-18 STRATEGIES FOR CLOSING THE ITRS FUNDING GAP # Yaw S. Obeng, Stephen Knight, and Joaquin V. Martinez de

Brian Fluegel | NREL

Science.gov Websites

ordering. In addition, he became responsible for the continued upgrading of the laser and detection system nitride alloys and hybrid organic-inorganic semiconductors. Featured Publications View all NREL

Semiconductor quantum well irradiated by a two-mode electromagnetic field as a terahertz emitter

NASA Astrophysics Data System (ADS)

Mandal, S.; Liew, T. C. H.; Kibis, O. V.

2018-04-01

We study theoretically the nonlinear optical properties of a semiconductor quantum well (QW) irradiated by a two-mode electromagnetic wave consisting of a strong resonant dressing field and a weak off-resonant driving field. In the considered strongly coupled electron-field system, the dressing field opens dynamic Stark gaps in the electron energy spectrum of the QW, whereas the driving field induces electron oscillations in the QW plane. Since the gapped electron spectrum restricts the amplitude of the oscillations, the emission of a frequency comb from the QW appears. Therefore, the doubly driven QW operates as a nonlinear optical element which can be used, particularly, for optically controlled generation of terahertz radiation.

Valley spin polarization of Tl/Si(111)

NASA Astrophysics Data System (ADS)

Stolwijk, Sebastian D.; Schmidt, Anke B.; Sakamoto, Kazuyuki; Krüger, Peter; Donath, Markus

2017-11-01

The metal/semiconductor hybrid system Tl/Si(111)-(1 ×1 ) exhibits a unique Tl-derived surface state with remarkable properties. It lies within the silicon band gap and forms spin-momentum-locked valleys close to the Fermi energy at the K ¯ and K¯' points. These valleys are completely spin polarized with opposite spin orientation at K ¯ and K¯' and show a giant spin splitting of more than 0.5 eV. We present a detailed preparation study of the surface system and demonstrate that the electronic valleys are extremely robust, surviving exposure to 100 L hydrogen and 500 L oxygen. We investigate the influence of additional Tl atoms on the spin-polarized valleys. By combining photoemission and inverse photoemission, we prove the existence of fully spin-polarized valleys crossing the Fermi level. Moreover, these metallic valleys carry opposite Berry curvature at K ¯ and K¯', very similar to WSe2, promising a large spin Hall effect. Thus, Tl/Si(111)-(1 ×1 ) possesses all necessary key properties for spintronic applications.

An ultra-thin, un-doped NiO hole transporting layer of highly efficient (16.4%) organic-inorganic hybrid perovskite solar cells.

PubMed

Seo, Seongrok; Park, Ik Jae; Kim, Myungjun; Lee, Seonhee; Bae, Changdeuck; Jung, Hyun Suk; Park, Nam-Gyu; Kim, Jin Young; Shin, Hyunjung

2016-06-02

NiO is a wide band gap p-type oxide semiconductor and has potential for applications in solar energy conversion as a hole-transporting layer (HTL). It also has good optical transparency and high chemical stability, and the capability of aligning the band edges to the perovskite (CH3NH3PbI3) layers. Ultra-thin and un-doped NiO films with much less absorption loss were prepared by atomic layer deposition (ALD) with highly precise control over thickness without any pinholes. Thin enough (5-7.5 nm in thickness) NiO films with the thickness of few time the Debye length (LD = 1-2 nm for NiO) show enough conductivities achieved by overlapping space charge regions. The inverted planar perovskite solar cells with NiO films as HTLs exhibited the highest energy conversion efficiency of 16.40% with high open circuit voltage (1.04 V) and fill factor (0.72) with negligible current-voltage hysteresis.

Extremely long nonradiative relaxation of photoexcited graphane is greatly accelerated by oxidation: time-domain ab initio study.

PubMed

Nelson, Tammie R; Prezhdo, Oleg V

2013-03-06

Graphane and its derivatives are stable and extremely thin, wide band gap semiconductors that promise to replace conventional semiconductors in electronics, catalysis, and energy applications, greatly reducing device size and power consumption. In order to be useful, band-gap excitations in these materials should be long lived and nonradiative energy losses to heat should be slow. We use state-of-the-art nonadiabatic molecular dynamics combined with time-dependent density functional theory in order to determine the nonradiative lifetime and radiative line width of the lowest energy singlet excitations in pure and oxidized graphanes. We predict that pure graphane has a very long nonradiative decay time, on the order of 100 ns, while epoxy- and hydroxy-graphanes lose electronic excitation energy to heat 10-20 times faster. The luminescence line width is 1.5 times larger in pristine graphane compared to its oxidized forms, and at room temperature, it is on the order of 50 meV. Hydroxylation lowers graphane's band gap, while epoxidation increases the gap. The nonradiative decay and luminescence line width of pure graphane are governed by electron coupling to the 1200 cm(-1) vibrational mode. In the oxidized forms of graphane, the electronic excitations couple to a broad range of vibrational modes, rationalizing the more rapid nonradiative decay in these systems. The slow electron-phonon energy losses in graphane compared to other graphene derivatives, such as carbon nanotubes and nanoribbons, indicate that graphanes are excellent candidates for semiconductor applications.

Structural analysis, electronic properties, and band gaps of a graphene nanoribbon: A new 2D materials

NASA Astrophysics Data System (ADS)

Dass, Devi

2018-03-01

Graphene nanoribbon (GNR), a new 2D carbon nanomaterial, has some unique features and special properties that offer a great potential for interconnect, nanoelectronic devices, optoelectronics, and nanophotonics. This paper reports the structural analysis, electronic properties, and band gaps of a GNR considering different chirality combinations obtained using the pz orbital tight binding model. In structural analysis, the analytical expressions for GNRs have been developed and verified using the simulation for the first time. It has been found that the total number of unit cells and carbon atoms within an overall unit cell and molecular structure of a GNR have been changed with the change in their chirality values which are similar to the values calculated using the developed analytical expressions thus validating both the simulation as well as analytical results. Further, the electronic band structures at different chirality values have been shown for the identification of metallic and semiconductor properties of a GNR. It has been concluded that all zigzag edge GNRs are metallic with very small band gaps range whereas all armchair GNRs show both the metallic and semiconductor nature with very small and high band gaps range. Again, the total number of subbands in each electronic band structure is equal to the total number of carbon atoms present in overall unit cell of the corresponding GNR. The semiconductors GNRs can be used as a channel material in field effect transistor suitable for advanced CMOS technology whereas the metallic GNRs could be used for interconnect.

Cobalt (II) oxide and nickel (II) oxide alloys as potential intermediate-band semiconductors: A theoretical study

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

Alidoust, Nima; Lessio, Martina; Carter, Emily A., E-mail: eac@princeton.edu

2016-01-14

Solar cells based on single pn junctions, employing single-gap semiconductors can ideally achieve efficiencies as high as 34%. Developing solar cells based on intermediate-band semiconductors (IBSCs), which can absorb light across multiple band gaps, is a possible way to defy this theoretical limit and achieve efficiencies as high as 60%. Here, we use first principles quantum mechanics methods and introduce CoO and Co{sub 0.25}Ni{sub 0.75}O as possible IBSCs. We show that the conduction band in both of these materials is divided into two distinct bands separated by a band gap. We further show that the lower conduction band (i.e., themore » intermediate band) is wider in Co{sub 0.25}Ni{sub 0.75}O compared with CoO. This should enhance light absorption from the valence band edge to the intermediate band, making Co{sub 0.25}Ni{sub 0.75}O more appropriate for use as an IBSC. Our findings provide the basis for future attempts to partially populate the intermediate band and to reduce the lower band gap in Co{sub 0.25}Ni{sub 0.75}O in order to enhance the potential of this material for use in IBSC solar cell technologies. Furthermore, with proper identification of heterojunctions and dopants, CoO and Co{sub 0.25}Ni{sub 0.75}O could be used in multi-color light emitting diode and laser technologies.« less

Silicon superlattices: Theory and application to semiconductor devices

NASA Technical Reports Server (NTRS)

Moriarty, J. A.

1981-01-01

Silicon superlattices and their applicability to improved semiconductor devices were studied. The device application potential of the atomic like dimension of III-V semiconductor superlattices fabricated in the form of ultrathin periodically layered heterostructures was examined. Whether this leads to quantum size effects and creates the possibility to alter familiar transport and optical properties over broad physical ranges was studied. Applications to improved semiconductor lasers and electrondevices were achieved. Possible application of silicon sperlattices to faster high speed computing devices was examined. It was found that the silicon lattices show features of smaller fundamental energyband gaps and reduced effective masses. The effects correlate strongly with both the chemical and geometrical nature of the superlattice.

Simple Experimental Verification of the Relation between the Band-Gap Energy and the Energy of Photons Emitted by LEDs

ERIC Educational Resources Information Center

Precker, Jurgen W.

2007-01-01

The wavelength of the light emitted by a light-emitting diode (LED) is intimately related to the band-gap energy of the semiconductor from which the LED is made. We experimentally estimate the band-gap energies of several types of LEDs, and compare them with the energies of the emitted light, which ranges from infrared to white. In spite of…

Hybrid organic semiconductor lasers for bio-molecular sensing.

PubMed

Haughey, Anne-Marie; Foucher, Caroline; Guilhabert, Benoit; Kanibolotsky, Alexander L; Skabara, Peter J; Burley, Glenn; Dawson, Martin D; Laurand, Nicolas

2014-01-01

Bio-functionalised luminescent organic semiconductors are attractive for biophotonics because they can act as efficient laser materials while simultaneously interacting with molecules. In this paper, we present and discuss a laser biosensor platform that utilises a gain layer made of such an organic semiconductor material. The simple structure of the sensor and its operation principle are described. Nanolayer detection is shown experimentally and analysed theoretically in order to assess the potential and the limits of the biosensor. The advantage conferred by the organic semiconductor is explained, and comparisons to laser sensors using alternative dye-doped materials are made. Specific biomolecular sensing is demonstrated, and routes to functionalisation with nucleic acid probes, and future developments opened up by this achievement, are highlighted. Finally, attractive formats for sensing applications are mentioned, as well as colloidal quantum dots, which in the future could be used in conjunction with organic semiconductors.

Unraveling the Chemical Nature of the 3D "Hollow" Hybrid Halide Perovskites.

PubMed

Spanopoulos, Ioannis; Ke, Weijun; Stoumpos, Constantinos C; Schueller, Emily C; Kontsevoi, Oleg Y; Seshadri, Ram; Kanatzidis, Mercouri G

2018-05-02

The newly introduced class of 3D halide perovskites, termed "hollow" perovskites, has been recently demonstrated as light absorbing semiconductor materials for fabricating lead-free perovskite solar cells with enhanced efficiency and superior stability. Hollow perovskites derive from three-dimensional (3D) AMX 3 perovskites ( A = methylammonium (MA), formamidinium (FA); M = Sn, Pb; X = Cl, Br, I), where small molecules such as ethylenediammonium cations ( en) can be incorporated as the dication without altering the structure dimensionality. We present in this work the inherent structural properties of the hollow perovskites and expand this class of materials to the Pb-based analogues. Through a combination of physical and spectroscopic methods (XRD, gas pycnometry, 1 H NMR, TGA, SEM/EDX), we have assigned the general formula (A) 1- x ( en) x (M) 1-0.7 x (X) 3-0.4 x to the hollow perovskites. The incorporation of en in the 3D perovskite structure leads to massive M and X vacancies in the 3D [ MX 3 ] framework, thus the term hollow. The resulting materials are semiconductors with significantly blue-shifted direct band gaps from 1.25 to 1.51 eV for Sn-based perovskites and from 1.53 to 2.1 eV for the Pb-based analogues. The increased structural disorder and hollow nature were validated by single crystal X-ray diffraction analysis as well as pair distribution function (PDF) analysis. Density functional theory (DFT) calculations support the experimental trends and suggest that the observed widening of the band gap is attributed to the massive M and X vacancies, which create a less connected 3D hollow structure. The resulting materials have superior air stability, where in the case of Sn-based hollow perovskites it exceeds two orders of temporal magnitude compared to the conventional full perovskites of MASnI 3 and FASnI 3 . The hollow perovskite compounds pose as a new platform of promising light absorbers that can be utilized in single junction or tandem solar cells.

Highly Stable, New, Organic-Inorganic Perovskite (CH3 NH3 )2 PdBr4 : Synthesis, Structure, and Physical Properties.

PubMed

Liu, Xixia; Huang, Tang Jiao; Zhang, Liuyang; Tang, Baoshan; Zhang, Nengduo; Shi, Diwen; Gong, Hao

2018-04-03

Lead halide perovskites have attracted striking attention recently, due to their appealing properties. However, toxicity and stability are two main factors restricting their application. In this work, a less toxic and highly stable Pd-based hybrid perovskite was experimentally synthesized, after exploring different experimental conditions. This new hybrid organic-inorganic perovskite (CH 3 NH 3 ) 2 PdBr 4 was found to be an orthorhombic crystal (Cmce, Z=4) with lattice parameters a=8.00, b=7.99, c=18.89 Å. The Cmce symmetry and lattice parameters were confirmed using Pawley refinement and the atoms positions were confirmed based on DFT calculation. This perovskite compound was determined to be a p-type semiconductor, with a resistivity of 102.9 kΩ cm, a carrier concentration of 3.4 ×10 12  cm -3 , and a mobility of 23.4 cm 2  (V s) -1 . Interestingly, XRD and UV/Vis measurements indicated that the phase of this new perovskite was maintained with an optical gap of 1.91 eV after leaving in air with a high humidity of 60 % for 4 days, and unchanged for months in N 2 atmosphere; much more stable than most existing organic-inorganic perovskites. The synthesis and various characterizations of this work further the understanding of this (CH 3 NH 3 ) 2 PdBr 4 organic-inorganic hybrid perovskite material. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

A study of the talent training project management for semiconductor industry in Taiwan: the application of a hybrid data envelopment analysis approach.

PubMed

Kao, Ling-Jing; Chiu, Shu-Yu; Ko, Hsien-Tang

2014-01-01

The purpose of this study is to evaluate the training institution performance and to improve the management of the Manpower Training Project (MTP) administered by the Semiconductor Institute in Taiwan. Much literature assesses the efficiency of an internal training program initiated by a firm, but only little literature studies the efficiency of an external training program led by government. In the study, a hybrid solution of ICA-DEA and ICA-MPI is developed for measuring the efficiency and the productivity growth of each training institution over the period. The technical efficiency change, the technological change, pure technical efficiency change, scale efficiency change, and the total factor productivity change were evaluated according to five inputs and two outputs. According to the results of the study, the training institutions can be classified by their efficiency successfully and the guidelines for the optimal level of input resources can be obtained for each inefficient training institution. The Semiconductor Institute in Taiwan can allocate budget more appropriately and establish withdrawal mechanisms for inefficient training institutions.

Tunneling conductance in semiconductor-superconductor hybrid structures

NASA Astrophysics Data System (ADS)

Stenger, John; Stanescu, Tudor D.

2017-12-01

We study the differential conductance for charge tunneling into a semiconductor wire-superconductor hybrid structure, which is actively investigated as a possible scheme for realizing topological superconductivity and Majorana zero modes. The calculations are done based on a tight-binding model of the heterostructure using both a Blonder-Tinkham-Klapwijk approach and a Keldysh nonequilibrium Green's function method. The dependence of various tunneling conductance features on the coupling strength between the semiconductor and the superconductor, the tunnel barrier height, and temperature is systematically investigated. We find that treating the parent superconductor as an active component of the system, rather than a passive source of Cooper pairs, has qualitative consequences regarding the low-energy behavior of the differential conductance. In particular, the presence of subgap states in the parent superconductor, due to disorder and finite magnetic fields, leads to characteristic particle-hole asymmetric features and to the breakdown of the quantization of the zero-bias peak associated with the presence of Majorana zero modes localized at the ends of the wire. The implications of these findings for the effort toward the realization of Majorana bound states with true non-Abelian properties are discussed.

A Study of the Talent Training Project Management for Semiconductor Industry in Taiwan: The Application of a Hybrid Data Envelopment Analysis Approach

PubMed Central

Kao, Ling-Jing; Chiu, Shu-Yu; Ko, Hsien-Tang

2014-01-01

The purpose of this study is to evaluate the training institution performance and to improve the management of the Manpower Training Project (MTP) administered by the Semiconductor Institute in Taiwan. Much literature assesses the efficiency of an internal training program initiated by a firm, but only little literature studies the efficiency of an external training program led by government. In the study, a hybrid solution of ICA-DEA and ICA-MPI is developed for measuring the efficiency and the productivity growth of each training institution over the period. The technical efficiency change, the technological change, pure technical efficiency change, scale efficiency change, and the total factor productivity change were evaluated according to five inputs and two outputs. According to the results of the study, the training institutions can be classified by their efficiency successfully and the guidelines for the optimal level of input resources can be obtained for each inefficient training institution. The Semiconductor Institute in Taiwan can allocate budget more appropriately and establish withdrawal mechanisms for inefficient training institutions. PMID:24977192

Photoinduced Electron Transfer in the Strong Coupling Regime: Waveguide-Plasmon Polaritons.

PubMed

Zeng, Peng; Cadusch, Jasper; Chakraborty, Debadi; Smith, Trevor A; Roberts, Ann; Sader, John E; Davis, Timothy J; Gómez, Daniel E

2016-04-13

Reversible exchange of photons between a material and an optical cavity can lead to the formation of hybrid light-matter states where material properties such as the work function [ Hutchison et al. Adv. Mater. 2013 , 25 , 2481 - 2485 ], chemical reactivity [ Hutchison et al. Angew. Chem., Int. Ed. 2012 , 51 , 1592 - 1596 ], ultrafast energy relaxation [ Salomon et al. Angew. Chem., Int. Ed. 2009 , 48 , 8748 - 8751 ; Gomez et al. J. Phys. Chem. B 2013 , 117 , 4340 - 4346 ], and electrical conductivity [ Orgiu et al. Nat. Mater. 2015 , 14 , 1123 - 1129 ] of matter differ significantly to those of the same material in the absence of strong interactions with the electromagnetic fields. Here we show that strong light-matter coupling between confined photons on a semiconductor waveguide and localized plasmon resonances on metal nanowires modifies the efficiency of the photoinduced charge-transfer rate of plasmonic derived (hot) electrons into accepting states in the semiconductor material. Ultrafast spectroscopy measurements reveal a strong correlation between the amplitude of the transient signals, attributed to electrons residing in the semiconductor and the hybridization of waveguide and plasmon excitations.

Imaging fluorescent nanoparticles to probe photoinduced charging of a semiconductor-solution interface.

PubMed

Peterson, Eric M; Harris, Joel M

2013-09-24

Optically transparent semiconductors allow simultaneous control of interfacial electrical potential and spectroscopic observation of chemistry near the electrode surface. Care must be taken, however, to avoid unwanted photoexcitation-induced charging of the semiconductor electrode that could influence the results. In this work, we investigate the in situ surface charging by photoexcitation well below the band gap of an optically transparent semiconductor, indium-tin oxide (ITO) electrode. Using total-internal-reflection fluorescence microscopy, the population of ~100-nm negatively charged carboxylate-polystyrene fluorescent nanoparticles at an ITO-aqueous solution interface could be monitored in situ. At positive applied potentials (~0.7 V versus Ag/AgCl), nanoparticles accumulate reversibly in the electrical double-layer of the ITO surface, and the interfacial nanoparticle populations increase with 488-nm excitation intensity. The potential sensitivity of nanoparticle population exhibited no dependence on excitation intensity, varied from 0.1 to 10 W cm(-2), while the onset potential for particle accumulation shifted by as much as 0.3 V. This shift in surface potential appears to be due to photoexcitation-induced charging of the ITO, even though the excitation radiation photon energy, ~2.4 eV, is well below the primary band gap of ITO, >3.5 eV. A kinetic model was developed to determine the photon order of electron-hole generation relative to the electron-hole recombination. The photoexcitation process was found to be first-order in photon flux, suggesting one-photon excitation of an indirect band gap or defect sites, rather than two-photon excitation into the direct band gap. A control experiment was conducted with red-fluorescent carboxylate-polystyrene particles that were counted using 647-nm excitation, where the photon energy is below the indirect band gap or defect site energy and where the optical absorption of the film vanishes. Red illumination between 1 and 15 W cm(-2) produced no detectable shifts in the onset accumulation potential, which is consistent with the negligible optical absorption of the ITO film at this longer wavelength.

First Principles Electronic Structure of Mn doped GaAs, GaP, and GaN Semiconductors

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

Schulthess, Thomas C; Temmerman, Walter M; Szotek, Zdzislawa

We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that it is crucial to use a self-interaction free approach to properly describe the electronic ground state. The SIC-LSD calculations predict the proper electronic ground state configuration for Mn in GaAs, GaP, and GaN. Excellent quantitative agreement with experiment is found for magnetic moment and p-d exchange in (GaMn)As. These results allow us to validate commonly used models for magnetic semiconductors. Furthermore, we discuss the delicate problem of extractingmore » binding energies of localized levels from density functional theory calculations. We propose three approaches to take into account final state effects to estimate the binding energies of the Mn-d levels in GaAs. We find good agreement between computed values and estimates from photoemisison experiments.« less

Torque Characteristics Analysis of Hybrid Stepping Motor Using 3-D Finite Element Method

NASA Astrophysics Data System (ADS)

Kawase, Yoshihiro; Yamaguchi, Tadashi; Masuda, Tatsuya; Domeki, Hideo; Kobori, Masaru

Hybrid stepping motors are widely used for various electric instruments because of high torque, high accuracy and small step angle. It is necessary for the optimum design of hybrid stepping motors to analyze torque characteristics accurately. In this paper, a hybrid stepping motor is analyzed using the 3-D finite element method taking into account the rotation of the armature. The effects of the interlaminar gap in the core on the torque characteristics are clarified using the gap elements. The validity of our method is clarified by comparison between the calculated results and measured ones.

Band-engineering of TiO2 as a wide-band gap semiconductor using organic chromophore dyes

NASA Astrophysics Data System (ADS)

Wahyuningsih, S.; Kartini, I.; Ramelan, A. H.; Saputri, L. N. M. Z.; Munawaroh, H.

2017-07-01

Bond-engineering as applied to semiconductor materials refers to the manipulation of the energy bands in order to control charge transfer processes in a device. When the device in question is a photoelectrochemical cell, the charges affected by drift become the focus of the study. The ideal band gap of semiconductors for enhancement of photocatalyst activity can be lowered to match with visible light absorption and the location of conduction Band (CB) should be raised to meet the reducing capacity. Otherwise, by the addition of the chromofor organic dyes, the wide-band gab can be influences by interacation resulting between TiO2 surface and the dyes. We have done the impruvisation wide-band gap of TiO2 by the addition of organic chromophore dye, and the addition of transition metal dopand. The TiO2 morphology influence the light absorption as well as the surface modification. The organic chromophore dye was syntesized by formation complexes compound of Co(PAR)(SiPA)(PAR)= 4-(2-piridylazoresorcinol), SiPA = Silyl propil amine). The result showed that the chromophore groups adsorbed onto TiO2 surface can increase the visible light absorption of wide-band gab semiconductor. Initial absorption of a chromophore will affect light penetration into the material surfaces. The use of photonic material as a solar cell shows this phenomenon clearly from the IPCE (incident photon to current conversion efficiency) measurement data. Organic chromophore dyes of Co(PAR)(SiPA) exhibited the long wavelength absorption character compared to the N719 dye (from Dyesol).

Optical and spectroscopic studies on tannery wastes as a possible source of organic semiconductors

NASA Astrophysics Data System (ADS)

Nashy, El-Shahat H. A.; Al-Ashkar, Emad; Abdel Moez, A.

2012-02-01

Tanning industry produces a large quantity of solid wastes which contain hide proteins in the form of protein shavings containing chromium salts. The chromium wastes are the main concern from an environmental stand point of view, because chrome wastes posses a significant disposal problem. The present work is devoted to investigate the possibility of utilizing these wastes as a source of organic semi-conductors as an alternative method instead of the conventional ones. The chemical characterization of these wastes was determined. In addition, the Horizontal Attenuated Total Reflection (HATR) FT-IR spectroscopic analysis and optical parameters were also carried out for chromated samples. The study showed that the chromated samples had suitable absorbance and transmittance in the wavelength range (500-850 nm). Presence of chromium salt in the collagen samples increases the absorbance which improves the optical properties of the studied samples and leads to decrease the optical energy gap. The obtained optical energy gap gives an impression that the environmentally hazardous chrome shavings wastes can be utilized as a possible source of natural organic semiconductors with direct and indirect energy gap. This work opens the door to use some hazardous wastes in the manufacture of electronic devices such as IR-detectors, solar cells and also as solar cell windows.

Kinetic phenomena in zero-gap semiconductors CuFeS2 and CuFeTe2: Effect of pressure and heat treatment

NASA Astrophysics Data System (ADS)

Popov, V. V.; Konstantinov, P. P.; Rud', Yu. V.

2011-10-01

Electrical resistivity ρ and Hal coefficient R are measured as a function of the temperature ( T = 1.7-310 K) and the magnetic field (up to H = 28 kOe) in zero-gap semiconductor CuFeS2 samples subjected to hydrostatic compression and under various heat-treatment conditions. At low temperatures, anomalies are observed in the kinetic effects related to the presence of ferromagnetic clusters: the magnetoresistance at T = 4.2 K and T = 20.4 K acquires a hysteretic character and thermopower α changes its sign at T < 15 K. The temperature dependence of conduction-electron concentration n in CuFeS2 has a power form in the temperature range T = 14-300 K, which is characteristic of the intrinsic conductivity in zero-gap semiconductors. In CuFeS2, we have n( T) ∝ T 1.2; in isoelectron compound Cu1.13Fe1.22Te2, we have n( T) ∝ T 1.93. Heat treatment is found to affect the intrinsic conductivity of CuFeS2, as the action of hydrostatic compression (carrier concentration changes); that is, the carrier concentration changes. However, a power form of the n( T) and ρ( T) dependences is retained.

Exploration of Gas Discharges with GaAs, GaP and ZnSe Electrodes Under Atmospheric Pressure

NASA Astrophysics Data System (ADS)

Kurt, H. Hilal

2018-03-01

This work reports on the electrical and optical characterization of the atmospheric pressure glow discharge regimes for different semiconductor electrodes made of GaAs, GaP and ZnSe. The discharge cell is driven by DC feeding voltages at a wide pressure range of 0.66-120 kPa in argon and air media for different interelectrode gaps. The discharge phenomena including different stages of discharges such as glow and Townsend breakdown have been examined. In addition, the infrared sensitivities of the semiconducting materials are evaluated in the micro-discharge cell and discharge light emission measurements have been performed. The qualities of the semiconducting electrode samples can be determined by seeking the homogeneity of the discharge light emission for the optoelectronic device applications. Operation of optical devices under atmospheric pressures gives certain advantages for manufacturing of the devices including the material processing and surface treatment procedures. Besides, finite element analyses of the overall experimental system have been performed for the abovementioned semiconductors. The electron densities and potential patterns have been determined on the discharge cell plane between the electrodes. The findings have proven that the electron densities along the plasma cell depend on both the semiconductor type and plasma parameters.

Quasiparticle band gap of organic-inorganic hybrid perovskites: Crystal structure, spin-orbit coupling, and self-energy effects

NASA Astrophysics Data System (ADS)

Gao, Weiwei; Gao, Xiang; Abtew, Tesfaye A.; Sun, Yi-Yang; Zhang, Shengbai; Zhang, Peihong

2016-02-01

The quasiparticle band gap is one of the most important materials properties for photovoltaic applications. Often the band gap of a photovoltaic material is determined (and can be controlled) by various factors, complicating predictive materials optimization. An in-depth understanding of how these factors affect the size of the gap will provide valuable guidance for new materials discovery. Here we report a comprehensive investigation on the band gap formation mechanism in organic-inorganic hybrid perovskites by decoupling various contributing factors which ultimately determine their electronic structure and quasiparticle band gap. Major factors, namely, quasiparticle self-energy, spin-orbit coupling, and structural distortions due to the presence of organic molecules, and their influences on the quasiparticle band structure of organic-inorganic hybrid perovskites are illustrated. We find that although methylammonium cations do not contribute directly to the electronic states near band edges, they play an important role in defining the band gap by introducing structural distortions and controlling the overall lattice constants. The spin-orbit coupling effects drastically reduce the electron and hole effective masses in these systems, which is beneficial for high carrier mobilities and small exciton binding energies.

Mechanical control of the electro-optical properties of monolayer and bilayer BC3 by applying the in-plane biaxial strain

NASA Astrophysics Data System (ADS)

Behzad, Somayeh

2017-11-01

Recently, a new two-dimensional (2D) material, the 2D BC3 crystal, has been synthesized. Here, the mechanical control of the electro-optical properties of monolayer and bilayer BC3 by applying the biaxial strain is investigated. The electronic structure calculations showed that the strain-free monolayer and bilayer BC3 are indirect band-gap semiconductors with band gap of 0.62 and 0.29 eV, respectively, where the conduction band minimum (CBM) is at the M point whereas the valence band maximum (VBM) is at the Γ point. The doubly degenerated bands in the monolayer BC3 are splitted in the bilayer BC3 due to the interlayer interactions. Both monolayer and bilayer BC3 remain indirect gap semiconductor under biaxial tensile strain and their band gaps increases with strain. On the other hand, by increasing the magnitude of tensile strain, the optical spectra shift to the lower energies and the static dielectric constant increases. These findings suggest the potential of strain-engineered 2D BC3 in electronic and optoelectronic device applications.

Impurity-induced anisotropic semiconductor-semimetal transition in monolayer biased black phosphorus

NASA Astrophysics Data System (ADS)

Bui, D. H.; Yarmohammadi, Mohsen

2018-07-01

Taking into account the electron-impurity interaction within the continuum approximation of tight-binding model, the Born approximation, and the Green's function method, the main features of anisotropic electronic phase transition are investigated in monolayer biased black phosphorus (BP). To this end, we concentrated on the disordered electronic density of states (DOS), which gives useful information for electro-optical devices. Increasing the impurity concentration in both unbiased and biased impurity-infected single-layer BP, in addition to the decrease of the band gap, independent of the direction, leads to the midgap states and an extra Van Hove singularity inside and outside of the band gap, respectively. Furthermore, strong impurity scattering potentials lead to a semiconductor-semimetal transition and one more Van Hove singularity in x-direction of unbiased BP and surprisingly, this transition does not occur in biased BP. We found that there is no phase transition in y-direction. Since real applications require structures with modulated band gaps, we have studied the influence of different bias voltages on the disordered DOS in both directions, resulting in the increase of the band gap.

Properties of the ferroelectric visible light absorbing semiconductors: Sn 2 P 2 S 6 and Sn 2 P 2 Se 6

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

Li, Yuwei; Singh, David J.

Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photoexcited carriers and allow voltages higher than the band gap. However, these effects are not fully understood, in part because of a lack of suitable model systems for studying these effects in detail. Here, we report properties of ferroelectric Sn 2P 2S 6 and Sn 2P 2Se 6 using first principles calculations. Results are given for the electronic structure, carrier pocket shapes, optical absorption, and transport.We find indirect band gaps of 2.20 eV and 1.55more » eV, respectively, and favorable band structures for carrier transport, including both holes and electrons. Strong absorption is found above the direct gaps of 2.43 eV and 1.76 eV. Furthermore these compounds may serve as useful model systems for understanding photovoltaic effects in ferroelectric semiconductors.« less

Properties of the ferroelectric visible light absorbing semiconductors: Sn 2 P 2 S 6 and Sn 2 P 2 Se 6

DOE PAGES

Li, Yuwei; Singh, David J.

2017-12-05

Ferroelectrics with suitable band gaps have recently attracted attention as candidate solar absorbing materials for photovoltaics. The inversion symmetry breaking may promote the separation of photoexcited carriers and allow voltages higher than the band gap. However, these effects are not fully understood, in part because of a lack of suitable model systems for studying these effects in detail. Here, we report properties of ferroelectric Sn 2P 2S 6 and Sn 2P 2Se 6 using first principles calculations. Results are given for the electronic structure, carrier pocket shapes, optical absorption, and transport.We find indirect band gaps of 2.20 eV and 1.55more » eV, respectively, and favorable band structures for carrier transport, including both holes and electrons. Strong absorption is found above the direct gaps of 2.43 eV and 1.76 eV. Furthermore these compounds may serve as useful model systems for understanding photovoltaic effects in ferroelectric semiconductors.« less

Hybrid Solar Cells: Materials, Interfaces, and Devices

NASA Astrophysics Data System (ADS)

Mariani, Giacomo; Wang, Yue; Kaner, Richard B.; Huffaker, Diana L.

Photovoltaic technologies could play a pivotal role in tackling future fossil fuel energy shortages, while significantly reducing our carbon dioxide footprint. Crystalline silicon is pervasively used in single junction solar cells, taking up 80 % of the photovoltaic market. Semiconductor-based inorganic solar cells deliver relatively high conversion efficiencies at the price of high material and manufacturing costs. A great amount of research has been conducted to develop low-cost photovoltaic solutions by incorporating organic materials. Organic semiconductors are conjugated hydrocarbon-based materials that are advantageous because of their low material and processing costs and a nearly unlimited supply. Their mechanical flexibility and tunable electronic properties are among other attractions that their inorganic counterparts lack. Recently, collaborations in nanotechnology research have combined inorganic with organic semiconductors in a "hybrid" effort to provide high conversion efficiencies at low cost. Successful integration of these two classes of materials requires a profound understanding of the material properties and an exquisite control of the morphology, surface properties, ligands, and passivation techniques to ensure an optimal charge carrier generation across the hybrid device. In this chapter, we provide background information of this novel, emerging field, detailing the various approaches for obtaining inorganic nanostructures and organic polymers, introducing a multitude of methods for combining the two components to achieve the desired morphologies, and emphasizing the importance of surface manipulation. We highlight several studies that have fueled new directions for hybrid solar cell research, including approaches for maximizing efficiencies by controlling the morphologies of the inorganic component, and in situ molecular engineering via electrochemical polymerization of a polymer directly onto the inorganic nanowire surfaces. In the end, we provide some possible future directions for advancing the field, with a focus on flexible, lightweight, semitransparent, and low-cost photovoltaics.

Strong visible and near infrared photoluminescence from ZnO nanorods/nanowires grown on single layer graphene studied using sub-band gap excitation

NASA Astrophysics Data System (ADS)

Biroju, Ravi K.; Giri, P. K.

2017-07-01

Fabrication and optoelectronic applications of graphene based hybrid 2D-1D semiconductor nanostructures have gained tremendous research interest in recent times. Herein, we present a systematic study on the origin and evolution of strong broad band visible and near infrared (NIR) photoluminescence (PL) from vertical ZnO nanorods (NRs) and nanowires (NWs) grown on single layer graphene using both above band gap and sub-band gap optical excitations. High resolution field emission scanning electron microscopy and X-ray diffraction studies are carried out to reveal the morphology and crystalline quality of as-grown and annealed ZnO NRs/NWs on graphene. Room temperature PL studies reveal that besides the UV and visible PL bands, a new near-infrared (NIR) PL emission band appears in the range between 815 nm and 886 nm (1.40-1.52 eV). X-ray photoelectron spectroscopy studies revealed excess oxygen content and unreacted metallic Zn in the as-grown ZnO nanostructures, owing to the low temperature growth by a physical vapor deposition method. Post-growth annealing at 700 °C in the Ar gas ambient results in the enhanced intensity of both visible and NIR PL bands. On the other hand, subsequent high vacuum annealing at 700 °C results in a drastic reduction in the visible PL band and complete suppression of the NIR PL band. PL decay dynamics of green emission in Ar annealed samples show tri-exponential decay on the nanosecond timescale including a very slow decay component (time constant ˜604.5 ns). Based on these results, the NIR PL band comprising two peaks centered at ˜820 nm and ˜860 nm is tentatively assigned to neutral and negatively charged oxygen interstitial (Oi) defects in ZnO, detected experimentally for the first time. The evidence for oxygen induced trap states on the ZnO NW surface is further substantiated by the slow photocurrent response of graphene-ZnO NRs/NWs. These results are important for tunable light emission, photodetection, and other cutting edge applications of graphene-ZnO based 2D-1D hybrid nanostructures.

First principles based multiparadigm modeling of electronic structures and dynamics

NASA Astrophysics Data System (ADS)

Xiao, Hai

Electronic structures and dynamics are the key to linking the material composition and structure to functionality and performance. An essential issue in developing semiconductor devices for photovoltaics is to design materials with optimal band gaps and relative positioning of band levels. Approximate DFT methods have been justified to predict band gaps from KS/GKS eigenvalues, but the accuracy is decisively dependent on the choice of XC functionals. We show here for CuInSe2 and CuGaSe2, the parent compounds of the promising CIGS solar cells, conventional LDA and GGA obtain gaps of 0.0-0.01 and 0.02-0.24 eV (versus experimental values of 1.04 and 1.67 eV), while the historically first global hybrid functional, B3PW91, is surprisingly the best, with band gaps of 1.07 and 1.58 eV. Furthermore, we show that for 27 related binary and ternary semiconductors, B3PW91 predicts gaps with a MAD of only 0.09 eV, which is substantially better than all modern hybrid functionals, including B3LYP (MAD of 0.19 eV) and screened hybrid functional HSE06 (MAD of 0.18 eV). The laboratory performance of CIGS solar cells (> 20% efficiency) makes them promising candidate photovoltaic devices. However, there remains little understanding of how defects at the CIGS/CdS interface affect the band offsets and interfacial energies, and hence the performance of manufactured devices. To determine these relationships, we use the B3PW91 hybrid functional of DFT with the AEP method that we validate to provide very accurate descriptions of both band gaps and band offsets. This confirms the weak dependence of band offsets on surface orientation observed experimentally. We predict that the CBO of perfect CuInSe2/CdS interface is large, 0.79 eV, which would dramatically degrade performance. Moreover we show that band gap widening induced by Ga adjusts only the VBO, and we find that Cd impurities do not significantly affect the CBO. Thus we show that Cu vacancies at the interface play the key role in enabling the tunability of CBO. We predict that Na further improves the CBO through electrostatically elevating the valence levels to decrease the CBO, explaining the observed essential role of Na for high performance. Moreover we find that K leads to a dramatic decrease in the CBO to 0.05 eV, much better than Na. We suggest that the efficiency of CIGS devices might be improved substantially by tuning the ratio of Na to K, with the improved phase stability of Na balancing phase instability from K. All these defects reduce interfacial stability slightly, but not significantly. A number of exotic structures have been formed through high pressure chemistry, but applications have been hindered by difficulties in recovering the high pressure phase to ambient conditions (i.e., one atmosphere and room temperature). Here we use dispersion-corrected DFT (PBE-ulg flavor) to predict that above 60 GPa the most stable form of N2O (the laughing gas in its molecular form) is a 1D polymer with an all-nitrogen backbone analogous to cis-polyacetylene in which alternate N are bonded (ionic covalent) to O. The analogous trans-polymer is only 0.03-0.10 eV/molecular unit less stable. Upon relaxation to ambient conditions both polymers relax below 14 GPa to the same stable non-planar trans-polymer, accompanied by possible electronic structure transitions. The predicted phonon spectrum and dissociation kinetics validate the stability of this trans-poly-NNO at ambient conditions, which has potential applications as a new type of conducting polymer with all-nitrogen chains and as a high-energy oxidizer for rocket propulsion. This work illustrates in silico materials discovery particularly in the realm of extreme conditions. Modeling non-adiabatic electron dynamics has been a long-standing challenge for computational chemistry and materials science, and the eFF method presents a cost-efficient alternative. However, due to the deficiency of FSG representation, eFF is limited to low-Z elements with electrons of predominant s-character. To overcome this, we introduce a formal set of ECP extensions that enable accurate description of p-block elements. The extensions consist of a model representing the core electrons with the nucleus as a single pseudo particle represented by FSG, interacting with valence electrons through ECPs. We demonstrate and validate the ECP extensions for complex bonding structures, geometries, and energetics of systems with p-block character (C, O, Al, Si) and apply them to study materials under extreme mechanical loading conditions. Despite its success, the eFF framework has some limitations, originated from both the design of Pauli potentials and the FSG representation. To overcome these, we develop a new framework of two-level hierarchy that is a more rigorous and accurate successor to the eFF method. (Abstract shortened by UMI.).

The model of self-compensation and pinning of the Fermi level in irradiated semiconductors

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

Brudnyi, V. N.; Kolin, N. G.; Smirnov, L. S.

2007-09-15

A model is developed to analyze numerically the electrical properties and the steady-state (limiting) position of the Fermi level (F{sub lim}) in tetrahedral semiconductors irradiated with high-energy particles. It is shown that an irradiated semiconductor represents a highly compensated material, in which F{sub lim} is identical to /2, where is the average energy gap between the conduction band and valence band within the entire Brillouin zone of the crystal. The experimental values of F{sub lim}, the calculated values of /2, and the data on the electrical properties of irradiated semiconductors are presented. The chemical trends controllingmore » the variation in the quantity F{sub lim} in groups of semiconductors with the similar types of chemical bonding are analyzed.« less

Coherent Optical Control of Electronic Excitations in Wide-Band-Gap Semiconductor Structures

DTIC Science & Technology

2015-05-01

ABSTRACT The main objective of this research is to study coherent quantum effects, such as Rabi oscillations in optical spectra of wide- band-gap...field corresponds to the rotation of the B vector about the pseudo field vector, Ω, with components determined by the effective Rabi frequency ( )e...to examine coherent quantum effects, such as Rabi oscillations and quantum entanglement in optical spectra of wide-band-gap materials, and to

Single step deposition of an interacting layer of a perovskite matrix with embedded quantum dots

NASA Astrophysics Data System (ADS)

Ngo, Thi Tuyen; Suarez, Isaac; Sanchez, Rafael S.; Martinez-Pastor, Juan P.; Mora-Sero, Ivan

2016-07-01

Hybrid lead halide perovskite (PS) derivatives have emerged as very promising materials for the development of optoelectronic devices in the last few years. At the same time, inorganic nanocrystals with quantum confinement (QDs) possess unique properties that make them suitable materials for the development of photovoltaics, imaging and lighting applications, among others. In this work, we report on a new methodology for the deposition of high quality, large grain size and pinhole free PS films (CH3NH3PbI3) with embedded PbS and PbS/CdS core/shell Quantum Dots (QDs). The strong interaction between both semiconductors is revealed by the formation of an exciplex state, which is monitored by photoluminescence and electroluminescence experiments. The radiative exciplex relaxation is centered in the near infrared region (NIR), ~1200 nm, which corresponds to lower energies than the corresponding band gap of both perovskite (PS) and QDs. Our approach allows the fabrication of multi-wavelength light emitting diodes (LEDs) based on a PS matrix with embedded QDs, which show considerably low turn-on potentials. The presence of the exciplex state of PS and QDs opens up a broad range of possibilities with important implications in both LEDs and solar cells.Hybrid lead halide perovskite (PS) derivatives have emerged as very promising materials for the development of optoelectronic devices in the last few years. At the same time, inorganic nanocrystals with quantum confinement (QDs) possess unique properties that make them suitable materials for the development of photovoltaics, imaging and lighting applications, among others. In this work, we report on a new methodology for the deposition of high quality, large grain size and pinhole free PS films (CH3NH3PbI3) with embedded PbS and PbS/CdS core/shell Quantum Dots (QDs). The strong interaction between both semiconductors is revealed by the formation of an exciplex state, which is monitored by photoluminescence and electroluminescence experiments. The radiative exciplex relaxation is centered in the near infrared region (NIR), ~1200 nm, which corresponds to lower energies than the corresponding band gap of both perovskite (PS) and QDs. Our approach allows the fabrication of multi-wavelength light emitting diodes (LEDs) based on a PS matrix with embedded QDs, which show considerably low turn-on potentials. The presence of the exciplex state of PS and QDs opens up a broad range of possibilities with important implications in both LEDs and solar cells. Electronic supplementary information (ESI) available. See DOI: 10.1039/c6nr04082a

High band gap 2-6 and 3-5 tunneling junctions for silicon multijunction solar cells

NASA Technical Reports Server (NTRS)

Daud, Taher (Inventor); Kachare, Akaram H. (Inventor)

1986-01-01

A multijunction silicon solar cell of high efficiency is provided by providing a tunnel junction between the solar cell junctions to connect them in series. The tunnel junction is comprised of p+ and n+ layers of high band gap 3-5 or 2-6 semiconductor materials that match the lattice structure of silicon, such as GaP (band gap 2.24 eV) or ZnS (band gap 3.6 eV). Each of which has a perfect lattice match with silicon to avoid defects normally associated with lattice mismatch.

Molecular detection via hybrid peptide-semiconductor photonic devices

NASA Astrophysics Data System (ADS)

Estephan, E.; Saab, M.-b.; Martin, M.; Cloitre, T.; Larroque, C.; Cuisinier, F. J. G.; Malvezzi, A. M.; Gergely, C.

2011-03-01

The aim of this work was to investigate the possibilities to support device functionality that includes strongly confined and localized light emission and detection processes within nano/micro-structured semiconductors for biosensing applications. The interface between biological molecules and semiconductor surfaces, yet still under-explored is a key issue for improving biomolecular recognition in devices. We report on the use of adhesion peptides, elaborated via combinatorial phage-display libraries for controlled placement of biomolecules, leading to user-tailored hybrid photonic systems for molecular detection. An M13 bacteriophage library has been used to screen 1010 different peptides against various semiconductors to finally isolate specific peptides presenting a high binding capacity for the target surfaces. When used to functionalize porous silicon microcavities (PSiM) and GaAs/AlGaAs photonic crystals, we observe the formation of extremely thin (<1nm) peptide layers, hereby preserving the nanostructuration of the crystals. This is important to assure the photonic response of these tiny structures when they are functionalized by a biotinylated peptide layer and then used to capture streptavidin. Molecular detection was monitored via both linear and nonlinear optical measurements. Our linear reflectance spectra demonstrate an enhanced detection resolution via PSiM devices, when functionalized with the Si-specific peptide. Molecular capture at even lower concentrations (femtomols) is possible via the second harmonic generation of GaAs/AlGaAs photonic crystals when functionalized with GaAs-specific peptides. Our work demonstrates the outstanding value of adhesion peptides as interface linkers between semiconductors and biological molecules. They assure an enhanced molecular detection via both linear and nonlinear answers of photonic crystals.

Microstructure and Mechanical Properties of Narrow Gap Laser-Arc Hybrid Welded 40 mm Thick Mild Steel.

PubMed

Zhang, Chen; Li, Geng; Gao, Ming; Zeng, XiaoYan

2017-01-26

Both laser-arc hybrid welding and narrow gap welding have potential for the fabrication of thick sections, but their combination has been seldom studied. In this research, 40 mm thick mild steel was welded by narrow gap laser-arc hybrid welding. A weld with smooth layer transition, free of visible defects, was obtained by nine passes at a 6 mm width narrow gap. The lower part of the weld has the lowest mechanical properties because of the lowest amount of acicular ferrite, but its ultimate tensile strength and impact absorbing energy is still 49% and 60% higher than those of base metal, respectively. The microhardness deviation of all filler layers along weld thickness direction is no more than 15 HV 0.2 , indicating that no temper softening appeared during multiple heat cycles. The results provide an alternative technique for improving the efficiency and quality of welding thick sections.

Microstructure and Mechanical Properties of Narrow Gap Laser-Arc Hybrid Welded 40 mm Thick Mild Steel

PubMed Central

Zhang, Chen; Li, Geng; Gao, Ming; Zeng, XiaoYan

2017-01-01

Both laser-arc hybrid welding and narrow gap welding have potential for the fabrication of thick sections, but their combination has been seldom studied. In this research, 40 mm thick mild steel was welded by narrow gap laser-arc hybrid welding. A weld with smooth layer transition, free of visible defects, was obtained by nine passes at a 6 mm width narrow gap. The lower part of the weld has the lowest mechanical properties because of the lowest amount of acicular ferrite, but its ultimate tensile strength and impact absorbing energy is still 49% and 60% higher than those of base metal, respectively. The microhardness deviation of all filler layers along weld thickness direction is no more than 15 HV0.2, indicating that no temper softening appeared during multiple heat cycles. The results provide an alternative technique for improving the efficiency and quality of welding thick sections. PMID:28772469

Heteroepitaxial growth of 3-5 semiconductor compounds by metal-organic chemical vapor deposition for device applications

NASA Technical Reports Server (NTRS)

Collis, Ward J.; Abul-Fadl, Ali

1988-01-01

The purpose of this research is to design, install and operate a metal-organic chemical vapor deposition system which is to be used for the epitaxial growth of 3-5 semiconductor binary compounds, and ternary and quaternary alloys. The long-term goal is to utilize this vapor phase deposition in conjunction with existing current controlled liquid phase epitaxy facilities to perform hybrid growth sequences for fabricating integrated optoelectronic devices.

Novel Fabrication and Simple Hybridization of Exotic Material MEMS

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

Datskos, P.G.; Rajic, S.

1999-11-13

Work in materials other than silicon for MEMS applications has typically been restricted to metals and metal oxides instead of more ''exotic'' semiconductors. However, group III-V and II-VI semiconductors form a very important and versatile collection of material and electronic parameters available to the MEMS and MOEMS designer. With these materials, not only are the traditional mechanical material variables (thermal conductivity, thermal expansion, Young's modulus, etc.) available, but also chemical constituents can be varied in ternary and quaternary materials. This flexibility can be extremely important for both friction and chemical compatibility issues for MEMS. In addition, the ability to continuallymore » vary the bandgap energy can be particularly useful for many electronics and infrared detection applications. However, there are two major obstacles associated with alternate semiconductor material MEMS. The first issue is the actual fabrication of non-silicon devices and the second impediment is communicating with these novel devices. We will describe an essentially material independent fabrication method that is amenable to most group III-V and II-VI semiconductors. This technique uses a combination of non-traditional direct write precision fabrication processes such as diamond turning, ion milling, laser ablation, etc. This type of deterministic fabrication approach lends itself to an almost trivial assembly process. We will also describe in detail the mechanical, electrical, and optical self-aligning hybridization technique used for these alternate-material MEMS.« less

Ultrafast transient grating radiation to optical image converter

DOEpatents

Stewart, Richard E; Vernon, Stephen P; Steel, Paul T; Lowry, Mark E

2014-11-04

A high sensitivity transient grating ultrafast radiation to optical image converter is based on a fixed transmission grating adjacent to a semiconductor substrate. X-rays or optical radiation passing through the fixed transmission grating is thereby modulated and produces a small periodic variation of refractive index or transient grating in the semiconductor through carrier induced refractive index shifts. An optical or infrared probe beam tuned just below the semiconductor band gap is reflected off a high reflectivity mirror on the semiconductor so that it double passes therethrough and interacts with the radiation induced phase grating therein. A small portion of the optical beam is diffracted out of the probe beam by the radiation induced transient grating to become the converted signal that is imaged onto a detector.

Superior photoelectrochemical properties of ZnO nanorods/poly(3-hexylthiophene) hybrid photoanodes

NASA Astrophysics Data System (ADS)

Majumder, T.; Hmar, J. J. L.; Dhar, S.; Mondal, S. P.

2017-06-01

Photoelectrochemical properties of ZnO nanorods (ZnO NRs) and poly(3-hexylthiophene) (P3HT) polymer hybrid photoanodes have been studied. The hybrid photoanodes demonstrated higher photoconversion efficiency, incident photon to current conversion efficiency (IPCE) and lower interfacial resistance compared to pristine ZnO nanorods and P3HT based electrodes. The origin of superior photoelectrochemical properties of ZnO/P3HT photoanodes has been explained using carrier transport mechanism at semiconductor/electrolyte junction. The stability of ZnO NRs/P3HT photoanode has been demonstrated.

The ideal chip is not enough: Issues retarding the success of wide band-gap devices

NASA Astrophysics Data System (ADS)

Kaminski, Nando

2017-04-01

Semiconductor chips made from the wide band-gap (WBG) materials silicon carbide (SiC) or gallium nitride (GaN) are already approaching the theoretical limits given by the respective materials. Unfortunately, their advantages over silicon devices cannot be fully exploited due to limitations imposed by the device packaging or the circuitry around the semiconductors. Stray inductances slow down the switching speed and increase losses, packaging materials limit the maximum temperature and the maximum useful temperature swing, and passives limit the maximum switching frequency. All these issues have to be solved or at least minimised to make WBG attractive for a wider range of applications and, consequently, to profit from the economy of scale.

Optimization of GaN thin films via MOCVD

NASA Technical Reports Server (NTRS)

Dickens, Corey; Wilson, Sylvia L.

1995-01-01

A unique characteristic of every semiconductor is the amount of energy required to break an electron bond in the lowest band of allowed states, the valence band. The energy necessary to set an electron free and allow it to conduct in the material is termed the energy gap (Eg). Semiconductors with wide bandgap energies have been shown to possess properties for high power, high temperature, radiation resistance damage, and short wavelength optoelectronic applications. Gallium nitride, which has a wide gap of 3.39 eV, is a material that has demonstrated these characteristics. Various growth conditions are being investigated for quality gallium nitride heteroepitaxy growth via the technique of low pressure metal organic chemical vapor deposition (MOCVD) that can be used for device development.

Lewis Acid-Base Chemistry of 7-Azaisoindigo-Based Organic Semiconductors.

PubMed

Randell, Nicholas M; Fransishyn, Kyle M; Kelly, Timothy L

2017-07-26

Low-band-gap organic semiconductors are important in a variety of organic electronics applications, such as organic photovoltaic devices, photodetectors, and field effect transistors. Building on our previous work, which introduced 7-azaisoindigo as an electron-deficient building block for the synthesis of donor-acceptor organic semiconductors, we demonstrate how Lewis acids can be used to further tune the energies of the frontier molecular orbitals. Coordination of a Lewis acid to the pyridinic nitrogen of 7-azaisoindigo greatly diminishes the electron density in the azaisoindigo π-system, resulting in a substantial reduction in the lowest unoccupied molecular orbital (LUMO) energy. This results in a smaller highest occupied molecular orbital-LUMO gap and shifts the lowest-energy electronic transition well into the near-infrared region. Both H + and BF 3 are shown to coordinate to azaisoindigo and affect the energy of the S 0 → S 1 transition. A combination of time-dependent density functional theory and UV/vis and 1 H NMR spectroscopic titrations reveal that when two azaisoindigo groups are present and high concentrations of acid are used, both pyridinic nitrogens bind Lewis acids. Importantly, we demonstrate that this acid-base chemistry can be carried out at the solid-vapor interface by exposing thin films of aza-substituted organic semiconductors to vapor-phase BF 3 ·Et 2 O. This suggests the possibility of using the BF 3 -bound 7-azaisoindigo-based semiconductors as n-type materials in various organic electronic applications.

Standardization of Schwarz-Christoffel transformation for engineering design of semiconductor and hybrid integrated-circuit elements

NASA Astrophysics Data System (ADS)

Yashin, A. A.

1985-04-01

A semiconductor or hybrid structure into a calculable two-dimensional region mapped by the Schwarz-Christoffel transformation and a universal algorithm can be constructed on the basis of Maxwell's electro-magnetic-thermal similarity principle for engineering design of integrated-circuit elements. The design procedure involves conformal mapping of the original region into a polygon and then the latter into a rectangle with uniform field distribution, where conductances and capacitances are calculated, using tabulated standard mapping functions. Subsequent synthesis of a device requires inverse conformal mapping. Devices adaptable as integrated-circuit elements are high-resistance film resistors with periodic serration, distributed-resistance film attenuators with high transformation ratio, coplanar microstrip lines, bipolar transistors, directional couplers with distributed coupling to microstrip lines for microwave bulk devices, and quasirregular smooth matching transitions from asymmetric to coplanar microstrip lines.

A new chemical route to a hybrid nanostructure: room-temperature solid-state reaction synthesis of Ag@AgCl with efficient photocatalysis.

PubMed

Hu, Pengfei; Cao, Yali

2012-08-07

The room-temperature solid-state chemical reaction technique has been used to synthesize the silver nanoparticle-loaded semiconductor silver@silver chloride for the first time. It has the advantages of convenient operation, lower cost, less pollution, and mass production. This simple technique created a wide array of nanosized silver particles which had a strong surface plasmon resonance effect in the visible region, and built up an excellent composite structure of silver@silver chloride hybrid which exhibited high photocatalytic activity and stability towards decomposition of organic methyl orange under visible-light illumination. Moreover, this work achieved the control of composition of the silver@silver chloride composite simply by adjusting the feed ratio of reactants. It offers an alternative method for synthesising metal@semiconductor composites.

Quantum control and process tomography of a semiconductor quantum dot hybrid qubit.

PubMed

Kim, Dohun; Shi, Zhan; Simmons, C B; Ward, D R; Prance, J R; Koh, Teck Seng; Gamble, John King; Savage, D E; Lagally, M G; Friesen, Mark; Coppersmith, S N; Eriksson, Mark A

2014-07-03

The similarities between gated quantum dots and the transistors in modern microelectronics--in fabrication methods, physical structure and voltage scales for manipulation--have led to great interest in the development of quantum bits (qubits) in semiconductor quantum dots. Although quantum dot spin qubits have demonstrated long coherence times, their manipulation is often slower than desired for important future applications, such as factoring. Furthermore, scalability and manufacturability are enhanced when qubits are as simple as possible. Previous work has increased the speed of spin qubit rotations by making use of integrated micromagnets, dynamic pumping of nuclear spins or the addition of a third quantum dot. Here we demonstrate a qubit that is a hybrid of spin and charge. It is simple, requiring neither nuclear-state preparation nor micromagnets. Unlike previous double-dot qubits, the hybrid qubit enables fast rotations about two axes of the Bloch sphere. We demonstrate full control on the Bloch sphere with π-rotation times of less than 100 picoseconds in two orthogonal directions, which is more than an order of magnitude faster than any other double-dot qubit. The speed arises from the qubit's charge-like characteristics, and its spin-like features result in resistance to decoherence over a wide range of gate voltages. We achieve full process tomography in our electrically controlled semiconductor quantum dot qubit, extracting high fidelities of 85 per cent for X rotations (transitions between qubit states) and 94 per cent for Z rotations (phase accumulation between qubit states).

Direct measurement of the long-range p -d exchange coupling in a ferromagnet-semiconductor Co/CdMgTe/CdTe quantum well hybrid structure

NASA Astrophysics Data System (ADS)

Akimov, I. A.; Salewski, M.; Kalitukha, I. V.; Poltavtsev, S. V.; Debus, J.; Kudlacik, D.; Sapega, V. F.; Kopteva, N. E.; Kirstein, E.; Zhukov, E. A.; Yakovlev, D. R.; Karczewski, G.; Wiater, M.; Wojtowicz, T.; Korenev, V. L.; Kusrayev, Yu. G.; Bayer, M.

2017-11-01

The exchange interaction between magnetic ions and charge carriers in semiconductors is considered to be a prime tool for spin control. Here, we solve a long-standing problem by uniquely determining the magnitude of the long-range p -d exchange interaction in a ferromagnet-semiconductor (FM-SC) hybrid structure where a 10-nm-thick CdTe quantum well is separated from the FM Co layer by a CdMgTe barrier with a thickness on the order of 10 nm. The exchange interaction is manifested by the spin splitting of acceptor bound holes in the effective magnetic field induced by the FM. The exchange splitting is directly evaluated using spin-flip Raman scattering by analyzing the dependence of the Stokes shift ΔS on the external magnetic field B . We show that in a strong magnetic field, ΔS is a linear function of B with an offset of Δp d=50 -100 μ eV at zero field from the FM induced effective exchange field. On the other hand, the s -d exchange interaction between conduction band electrons and FM, as well as the p -d contribution for free valence band holes, are negligible. The results are well described by the model of indirect exchange interaction between acceptor bound holes in the CdTe quantum well and the FM layer mediated by elliptically polarized phonons in the hybrid structure.

Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators

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

Shi, Hongliang; Du, Mao-Hua

Bulk semiconductors and insulators typically have continuous valence and conduction bands. In this paper, we show that valence and conduction bands of a multinary semiconductor or insulator can be split to narrow discrete bands separated by large energy gaps. This unique electronic structure is demonstrated by first-principles calculations in several quaternary elpasolite compounds, i.e., Cs 2NaInBr 6, Cs 2NaBiCl 6, and Tl 2NaBiCl 6. The narrow discrete band structure in these quaternary elpasolites is due to the large electronegativity difference among cations and the large nearest-neighbor distances in cation sublattices. We further use Cs 2NaInBr 6 as an example tomore » show that the narrow bands can stabilize self-trapped and dopant-bound excitons (in which both the electron and the hole are strongly localized in static positions on adjacent sites) and promote strong exciton emission at room temperature. The discrete band structure should further suppress thermalization of hot carriers and may lead to enhanced impact ionization, which is usually considered inefficient in bulk semiconductors and insulators. Finally, these characteristics can enable efficient room-temperature light emission in low-gap scintillators and may overcome the light-yield bottleneck in current scintillator research.« less

Discrete Electronic Bands in Semiconductors and Insulators: Potential High-Light-Yield Scintillators

DOE PAGES

Shi, Hongliang; Du, Mao-Hua

2015-05-12

Bulk semiconductors and insulators typically have continuous valence and conduction bands. In this paper, we show that valence and conduction bands of a multinary semiconductor or insulator can be split to narrow discrete bands separated by large energy gaps. This unique electronic structure is demonstrated by first-principles calculations in several quaternary elpasolite compounds, i.e., Cs 2NaInBr 6, Cs 2NaBiCl 6, and Tl 2NaBiCl 6. The narrow discrete band structure in these quaternary elpasolites is due to the large electronegativity difference among cations and the large nearest-neighbor distances in cation sublattices. We further use Cs 2NaInBr 6 as an example tomore » show that the narrow bands can stabilize self-trapped and dopant-bound excitons (in which both the electron and the hole are strongly localized in static positions on adjacent sites) and promote strong exciton emission at room temperature. The discrete band structure should further suppress thermalization of hot carriers and may lead to enhanced impact ionization, which is usually considered inefficient in bulk semiconductors and insulators. Finally, these characteristics can enable efficient room-temperature light emission in low-gap scintillators and may overcome the light-yield bottleneck in current scintillator research.« less

Hybrid quantum-classical modeling of quantum dot devices

NASA Astrophysics Data System (ADS)

Kantner, Markus; Mittnenzweig, Markus; Koprucki, Thomas

2017-11-01

The design of electrically driven quantum dot devices for quantum optical applications asks for modeling approaches combining classical device physics with quantum mechanics. We connect the well-established fields of semiclassical semiconductor transport theory and the theory of open quantum systems to meet this requirement. By coupling the van Roosbroeck system with a quantum master equation in Lindblad form, we introduce a new hybrid quantum-classical modeling approach, which provides a comprehensive description of quantum dot devices on multiple scales: it enables the calculation of quantum optical figures of merit and the spatially resolved simulation of the current flow in realistic semiconductor device geometries in a unified way. We construct the interface between both theories in such a way, that the resulting hybrid system obeys the fundamental axioms of (non)equilibrium thermodynamics. We show that our approach guarantees the conservation of charge, consistency with the thermodynamic equilibrium and the second law of thermodynamics. The feasibility of the approach is demonstrated by numerical simulations of an electrically driven single-photon source based on a single quantum dot in the stationary and transient operation regime.

Two-dimensional wide-band-gap II-V semiconductors with a dilated graphene-like structure

NASA Astrophysics Data System (ADS)

Zhang, Xue-Jing; Liu, Bang-Gui

2016-12-01

Since the advent of graphene, two-dimensional (2D) materials have become very attractive and there is growing interest in exploring new 2D materials beyond graphene. Here, through density-functional theory (DFT) calculations, we predict 2D wide-band-gap II-V semiconductor materials of M3X2 (M = Zn, Cd and X = N, P, As) with a dilated graphene-like honeycomb structure. In this structure the group-V X atoms form two X-atomic planes symmetrically astride the centering group-IIB M atomic plane. Our DFT calculation shows that 2D Zn3N2, Zn3P2 and Zn3As2 have direct band gaps of 2.87, 3.81 and 3.55 eV, respectively, and 2D Cd3N2, Cd3P2 and Cd3As2 exhibit indirect band gaps of 2.74, 3.51 and 3.29 eV, respectively. Each of the six 2D materials is shown to have effective carrier (either hole or electron) masses down to 0.03m 0-0.05m 0. The structural stability and feasibility of experimental realization of these 2D materials has been shown in terms of DFT phonon spectra and total energy comparison with related existing bulk materials. On the experimental side, there already are many similar two-coordinate structures of Zn and other transition metals in various organic materials. Therefore, these 2D semiconductors can enrich the family of 2D electronic materials and may have promising potential for achieving novel transistors and optoelectronic devices.

Growth and Characterization of the p-type Semiconductors Tin Sulfide and Bismuth Copper Oxy Selenide

NASA Astrophysics Data System (ADS)

Francis, Jason

BiCuOSe and SnS are layered, moderate band gap (epsilon G ≈ 1 eV) semiconductors that exhibit intrinsic p type conductivity. Doping of BiCuOSe with Ca results in a slight expansion of the lattice and an increase of the hole concentration from 10 18 cm--3 to greater than 1020 cm --3. The large carrier density in undoped films is the result of copper vacancies. Mobility is unaffected by doping, remaining constant at 1.5 cm2V--1s--1 in both undoped and doped films, because the Bi-O layers serve as the source of carriers, while transport occurs within the Cu-Se layers. Bi possesses a 6s2 lone pair that was expected to hybridize with the oxygen p states at the top of the valence band, resulting in high hole mobility as compared to similar materials such as LaCuOSe, which lack this lone pair. However, both LaCuOSe and BiCuOSe have similar hole mobility. X-ray absorption and emission spectroscopy, combined with density functional theory calculations, reveal that the Bi 6 s states contribute deep within the valence band, forming bonding and anti-bonding states with O 2p at 11 eV and 3 eV below the valence band maximum, respectively. Hence, the Bi lone pair does not contribute at the top of the valence band and does not enhance the hole mobility. The Bi 6p states contribute at the bottom of the conduction band, resulting in a smaller band gap for BiCuOSe than LaCuOSe (1 eV vs. 3 eV). SnS is a potential photovoltaic absorber composed of weakly coupled layers stacked along the long axis. This weak coupling results in the formation of strongly oriented films on amorphous substrates. The optical band gap is 1.2 eV, in agreement with GW calculations. Absorption reaches 105 cm--1 within 0.5 eV of the band gap. The p type conduction arises from energetically favorable tin vacancies. Variation of growth conditions yields carrier densities of 1014 -- 1016 cm--3 and hole mobility of 7 -- 15 cm2V--1s--1. SnS was alloyed with rocksalt CaS, which was predicted to form a rocksalt structure when the calcium content is increased past 18%. Films of Sn1--x CaxS with x from 0.4 to 0.9 adopt the rocksalt structure with a band gap of 1.1-1.3 eV, with absorption greater than 105 cm--1 within about 0.7 eV of the band gap. The lattice contracts as the calcium content of the films is increased, reaching 5.7 A when x = 0.93. Films are highly insulating, but Seebeck measurements do indicate p type conduction.

The influence of conjugated alkynyl(aryl) surface groups on the optical properties of silicon nanocrystals: photoluminescence through in-gap states.

PubMed

Angı, Arzu; Sinelnikov, Regina; Heenen, Hendrik H; Meldrum, Al; Veinot, Jonathan G C; Scheurer, Christoph; Reuter, Karsten; Ashkenazy, Or; Azulay, Doron; Balberg, Isaac; Millo, Oded; Rieger, Bernhard

2018-08-31

Developing new methods, other than size and shape, for controlling the optoelectronic properties of semiconductor nanocrystals is a highly desired target. Here we demonstrate that the photoluminescence (PL) of silicon nanocrystals (SiNCs) can be tuned in the range 685-800 nm solely via surface functionalization with alkynyl(aryl) (phenylacetylene, 2-ethynylnaphthalene, 2-ethynyl-5-hexylthiophene) surface groups. Scanning tunneling microscopy/spectroscopy on single nanocrystals revealed the formation of new in-gap states adjacent to the conduction band edge of the functionalized SiNCs. PL red-shifts were attributed to emission through these in-gap states, which reduce the effective band gap for the electron-hole recombination process. The observed in-gap states can be associated with new interface states formed via (-Si-C≡C-) bonds in combination with conjugated molecules as indicated by ab initio calculations. In contrast to alkynyl(aryl)s, the formation of in-gap states and shifts in PL maximum of the SiNCs were not observed with aryl (phenyl, naphthalene, 2-hexylthiophene) and alkynyl (1-dodecyne) surface groups. These outcomes show that surface functionalization with alkynyl(aryl) molecules is a valuable tool to control the electronic structure and optical properties of SiNCs via tuneable interface states, which may enhance the performance of SiNCs in semiconductor devices.

Tantalum-based semiconductors for solar water splitting.

PubMed

Zhang, Peng; Zhang, Jijie; Gong, Jinlong

2014-07-07

Solar energy utilization is one of the most promising solutions for the energy crises. Among all the possible means to make use of solar energy, solar water splitting is remarkable since it can accomplish the conversion of solar energy into chemical energy. The produced hydrogen is clean and sustainable which could be used in various areas. For the past decades, numerous efforts have been put into this research area with many important achievements. Improving the overall efficiency and stability of semiconductor photocatalysts are the research focuses for the solar water splitting. Tantalum-based semiconductors, including tantalum oxide, tantalate and tantalum (oxy)nitride, are among the most important photocatalysts. Tantalum oxide has the band gap energy that is suitable for the overall solar water splitting. The more negative conduction band minimum of tantalum oxide provides photogenerated electrons with higher potential for the hydrogen generation reaction. Tantalates, with tunable compositions, show high activities owning to their layered perovskite structure. (Oxy)nitrides, especially TaON and Ta3N5, have small band gaps to respond to visible-light, whereas they can still realize overall solar water splitting with the proper positions of conduction band minimum and valence band maximum. This review describes recent progress regarding the improvement of photocatalytic activities of tantalum-based semiconductors. Basic concepts and principles of solar water splitting will be discussed in the introduction section, followed by the three main categories regarding to the different types of tantalum-based semiconductors. In each category, synthetic methodologies, influencing factors on the photocatalytic activities, strategies to enhance the efficiencies of photocatalysts and morphology control of tantalum-based materials will be discussed in detail. Future directions to further explore the research area of tantalum-based semiconductors for solar water splitting are also discussed.

One-Dimensional Nanostructures and Devices of II–V Group Semiconductors

PubMed Central

2009-01-01

The II–V group semiconductors, with narrow band gaps, are important materials with many applications in infrared detectors, lasers, solar cells, ultrasonic multipliers, and Hall generators. Since the first report on trumpet-like Zn3P2nanowires, one-dimensional (1-D) nanostructures of II–V group semiconductors have attracted great research attention recently because these special 1-D nanostructures may find applications in fabricating new electronic and optoelectronic nanoscale devices. This article covers the 1-D II–V semiconducting nanostructures that have been synthesized till now, focusing on nanotubes, nanowires, nanobelts, and special nanostructures like heterostructured nanowires. Novel electronic and optoelectronic devices built on 1-D II–V semiconducting nanostructures will also be discussed, which include metal–insulator-semiconductor field-effect transistors, metal-semiconductor field-effect transistors, andp–nheterojunction photodiode. We intent to provide the readers a brief account of these exciting research activities. PMID:20596452

Significant reduction in NiO band gap upon formation of Lix Ni1-x O alloys: applications to solar energy conversion.

PubMed

Alidoust, Nima; Toroker, Maytal Caspary; Keith, John A; Carter, Emily A

2014-01-01

Long-term sustainable solar energy conversion relies on identifying economical and versatile semiconductor materials with appropriate band structures for photovoltaic and photocatalytic applications (e.g., band gaps of ∼ 1.5-2.0 eV). Nickel oxide (NiO) is an inexpensive yet highly promising candidate. Its charge-transfer character may lead to longer carrier lifetimes needed for higher efficiencies, and its conduction band edge is suitable for driving hydrogen evolution via water-splitting. However, NiO's large band gap (∼ 4 eV) severely limits its use in practical applications. Our first-principles quantum mechanics calculations show band gaps dramatically decrease to ∼ 2.0 eV when NiO is alloyed with Li2O. We show that Lix Ni1-x O alloys (with x=0.125 and 0.25) are p-type semiconductors, contain states with no impurity levels in the gap and maintain NiO's desirable charge-transfer character. Lastly, we show that the alloys have potential for photoelectrochemical applications, with band edges well-placed for photocatalytic hydrogen production and CO2 reduction, as well as in tandem dye-sensitized solar cells as a photocathode. Copyright © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

DNA Immobilization and Hybridization Detection by the Intrinsic Molecular Charge Using Capacitive Field-Effect Sensors Modified with a Charged Weak Polyelectrolyte Layer.

PubMed

Bronder, Thomas S; Poghossian, Arshak; Scheja, Sabrina; Wu, Chunsheng; Keusgen, Michael; Mewes, Dieter; Schöning, Michael J

2015-09-16

Miniaturized setup, compatibility with advanced micro- and nanotechnologies, and ability to detect biomolecules by their intrinsic molecular charge favor the semiconductor field-effect platform as one of the most attractive approaches for the development of label-free DNA chips. In this work, a capacitive field-effect EIS (electrolyte-insulator-semiconductor) sensor covered with a layer-by-layer prepared, positively charged weak polyelectrolyte layer of PAH (poly(allylamine hydrochloride)) was used for the label-free electrical detection of DNA (deoxyribonucleic acid) immobilization and hybridization. The negatively charged probe single-stranded DNA (ssDNA) molecules were electrostatically adsorbed onto the positively charged PAH layer, resulting in a preferentially flat orientation of the ssDNA molecules within the Debye length, thus yielding a reduced charge-screening effect and a higher sensor signal. Each sensor-surface modification step (PAH adsorption, probe ssDNA immobilization, hybridization with complementary target DNA (cDNA), reducing an unspecific adsorption by a blocking agent, incubation with noncomplementary DNA (ncDNA) solution) was monitored by means of capacitance-voltage and constant-capacitance measurements. In addition, the surface morphology of the PAH layer was studied by atomic force microscopy and contact-angle measurements. High hybridization signals of 34 and 43 mV were recorded in low-ionic strength solutions of 10 and 1 mM, respectively. In contrast, a small signal of 4 mV was recorded in the case of unspecific adsorption of fully mismatched ncDNA. The density of probe ssDNA and dsDNA molecules as well as the hybridization efficiency was estimated using the experimentally measured DNA immobilization and hybridization signals and a simplified double-layer capacitor model. The results of field-effect experiments were supported by fluorescence measurements, verifying the DNA-immobilization and hybridization event.

Insertion of Ag atoms into layered MoO{sub 3} via a template route

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

Shao, Ke, E-mail: shaoke@szu.edu.cn; Wang, Hao

2012-11-15

Graphical abstract: PVP–Ag{sup +} complex self-assembled with inorganic (Mo{sub x}O{sub y}){sub ∞}{sup n−} chains into a layered hybrid, in which the PVP–Ag complex was intercalated between the (Mo{sub x}O{sub y}){sub ∞}{sup n−} layers. Calcinations of this hybrid at 500 °C lead to formation of Ag/MoO{sub 3} nanohybrid. By this method we have successfully inserted Ag atoms into the semiconductor MoO{sub 3} lattice. Display Omitted Highlights: ► We fabricated a PVP–Ag/polyoxomolybdate layered hybrid via in situ self-assembly. ► The PVP–Ag complex has been inserted between the molybdenum oxide layers. ► This layered hybrid transformed into Ag/MoO{sub 3} nanocomposite after calcinations. ►more » HR-TEM images show that Ag atoms of about 1 nm have been inserted in the MoO{sub 3} layers. -- Abstract: We report insertion of Ag atoms into layered MoO{sub 3} via an in situ template route. PVP–Ag{sup +} complex self-assembled with inorganic (Mo{sub x}O{sub y}){sub ∞}{sup n−} chains into a layered hybrid, in which the PVP–Ag complex was intercalated between the (Mo{sub x}O{sub y}){sub ∞}{sup n−} layers. Calcinations of this hybrid at 500 °C lead to formation of Ag/MoO{sub 3} hybrid, in which Ag nanoparticles of about 1 nm have been inserted between the MoO{sub 3} layers. By this method pillared MoO{sub 3} has been obtained very easily. We believe that this research opens new routes to fabricate novel intercalation compounds and metal/semiconductor nanohybrids via an efficient and green route.« less

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

NASA Technical Reports Server (NTRS)

Su, Ching-Hua; Brebrick, Robert F.; Burger, Arnold; Dudley, Michael; Matyi, Richard J.; Ramachandran, Narayanan; Sha, Yi-Gao; Volz, Martin; Shih, Hung-Dah

2000-01-01

Interest in optical devices which can operate in the visible spectrum has motivated research interest in the II-VI wide band gap semiconductor materials. The recent challenge for semiconductor opto-electronics is the development of a laser which can operate at short visible wavelengths. In the past several years, major advances in thin film technology such as molecular beam epitaxy and metal organic chemical vapor deposition have demonstrated the applicability of II-VI materials to important devices such as light-emitting diodes, lasers, and ultraviolet detectors. With an energy gap of 2.7 eV at room temperature, and an efficient band- to-band transition, ZnSe has been studied extensively as the primary candidate for a blue light emitting diode for optical displays, high density recording, and military communications. By employing a ternary or quaternary system, the energy band gap of II-VI materials can be tuned to a specific range. While issues related to the compositional inhomogeneity and defect incorporation are still to be fully resolved, ZnSe bulk crystals and ZnSe-based heterostructures such as ZnSe/ZnSeS, ZnSe/ZnCdSe and ZnCdSe/ZnSeS have showed photopumped lasing capability in the blue-green region at a low threshold power and high temperatures. The demonstration of its optical bistable properties in bulk and thin film forms also make ZnSe a possible candidate material for the building blocks of a digital optical computer. Despite this, developments in the crystal growth of bulk H-VI semiconductor materials has not advanced far enough to provide the low price, high quality substrates needed for the thin film growth technology.

Two-dimensional transition metal dichalcogenides as atomically thin semiconductors: opportunities and challenges.

PubMed

Duan, Xidong; Wang, Chen; Pan, Anlian; Yu, Ruqin; Duan, Xiangfeng

2015-12-21

The discovery of graphene has ignited intensive interest in two-dimensional layered materials (2DLMs). These 2DLMs represent a new class of nearly ideal 2D material systems for exploring fundamental chemistry and physics at the limit of single-atom thickness, and have the potential to open up totally new technological opportunities beyond the reach of existing materials. In general, there are a wide range of 2DLMs in which the atomic layers are weakly bonded together by van der Waals interactions and can be isolated into single or few-layer nanosheets. The van der Waals interactions between neighboring atomic layers could allow much more flexible integration of distinct materials to nearly arbitrarily combine and control different properties at the atomic scale. The transition metal dichalcogenides (TMDs) (e.g., MoS2, WSe2) represent a large family of layered materials, many of which exhibit tunable band gaps that can undergo a transition from an indirect band gap in bulk crystals to a direct band gap in monolayer nanosheets. These 2D-TMDs have thus emerged as an exciting class of atomically thin semiconductors for a new generation of electronic and optoelectronic devices. Recent studies have shown exciting potential of these atomically thin semiconductors, including the demonstration of atomically thin transistors, a new design of vertical transistors, as well as new types of optoelectronic devices such as tunable photovoltaic devices and light emitting devices. In parallel, there have also been considerable efforts in developing diverse synthetic approaches for the rational growth of various forms of 2D materials with precisely controlled chemical composition, physical dimension, and heterostructure interface. Here we review the recent efforts, progress, opportunities and challenges in exploring the layered TMDs as a new class of atomically thin semiconductors.

Unraveling the Reactivity of Minium toward Bicarbonate and the Role of Lead Oxides Therein.

PubMed

Ayalew, Eyasu; Janssens, Koen; De Wael, Karolien

2016-02-02

Understanding the reactivity of (semiconductor) pigments provides vital information on how to improve conservation strategies for works of art to avoid rapid degradation of the pigments. This study focuses on the photoactivity of minium (Pb3O4), a semiconductor pigment that gives rise to strong discoloration phenomena upon exposure to various environmental conditions. For demonstrating its photoactivity, an electrochemical setup with a minium-modified graphite electrode (C|Pb3O4) was used. It is confirmed that minium is a p-type semiconductor that is photoactive during illumination and becomes inactive in the dark. Raman measurements confirm the formation of degradation products. The photoactivity of a semiconductor pigment is partly defined by the presence of lead oxide (PbO) impurities; these introduce new states in the original band gap. It will be experimentally evidenced that the presence of PbO particles in minium leads to an upward shift of the valence band that reduces the band gap. Thus, upon photoexcitation, the electron/hole separation is more easily initialized. The PbO/Pb3O4 composite electrodes demonstrate a higher reductive photocurrent compared to the photocurrent registered at pure PbO or Pb3O4-modified electrodes. Upon exposure to light with energy close to and above the band gap, electrons are excited from the valence band to the conduction band to initialize the reduction of Pb(IV) to Pb(II), resulting in the initial formation of PbO. However, in the presence of bicarbonate ions, a significantly higher photoreduction current is recorded because the PbO reacts further to form hydrocerussite. Therefore, the presence of bicarbonates in the environment stimulates the photodecomposition process of minium and plays an important role in the degradation process.

Electronic structure of antifluorite Cu2X (X = S, Se, Te) within the modified Becke-Johnson potential plus an on-site Coulomb U.

PubMed

Zhang, Yubo; Wang, Youwei; Xi, Lili; Qiu, Ruihao; Shi, Xun; Zhang, Peihong; Zhang, Wenqing

2014-02-21

The traditional photon absorbers Cu2-xX (X = S, Se, and Te) have regained significant research attention in the search of earth-abundant photovoltaic materials. These moderate- and narrow-gap materials have also been shown to exhibit excellent thermoelectric properties recently. However, semimetallic band structures with inverted band orderings are predicted for antifluorite structure Cu2X using density functional theory with the local density approximation or the generalized gradient approximation. We find that semiconducting band structures and normal band orderings can be obtained using the modified Becke-Johnson potential plus an on-site Coulomb U (the mBJ+U approach), which is consistent with our earlier finding for diamond-like Cu-based multinary semiconductors [Y. Zhang, J. Zhang, W. Gao, T. A. Abtew, Y. Wang, P. Zhang, and W. Zhang, J. Chem. Phys. 139, 184706 (2013)]. The trend of the chemical bonding of Cu2X is analyzed, which shows that the positions of the valence band maximum and conduction band minimum are strongly affected by the inter-site pd and intra-site sp hybridizations, respectively. The calculated gaps of Cu2S and Cu2Se still seem to be underestimated compared with experimental results. We also discuss the effects of different structural phases and Cu disordering and deficiency on the bandgaps of these materials.

Two-dimensional B-C-O alloys: a promising class of 2D materials for electronic devices.

PubMed

Zhou, Si; Zhao, Jijun

2016-04-28

Graphene, a superior 2D material with high carrier mobility, has limited application in electronic devices due to zero band gap. In this regard, boron and nitrogen atoms have been integrated into the graphene lattice to fabricate 2D semiconducting heterostructures. It is an intriguing question whether oxygen can, as a replacement of nitrogen, enter the sp2 honeycomb lattice and form stable B-C-O monolayer structures. Here we explore the atomic structures, energetic and thermodynamic stability, and electronic properties of various 2D B-C-O alloys using first-principles calculations. Our results show that oxygen can be stably incorporated into the graphene lattice by bonding with boron. The B and O species favor forming alternate patterns into the chain- or ring-like structures embedded in the pristine graphene regions. These B-C-O hybrid sheets can be either metals or semiconductors depending on the B : O ratio. The semiconducting (B2O)nCm and (B6O3)nCm phases exist under the B- and O-rich conditions, and possess a tunable band gap of 1.0-3.8 eV and high carrier mobility, retaining ∼1000 cm2 V(-1) s(-1) even for half coverage of B and O atoms. These B-C-O alloys form a new class of 2D materials that are promising candidates for high-speed electronic devices.

First principles study on the elastic and electronic properties of CdX (X = S, Se and Te)

NASA Astrophysics Data System (ADS)

Sharma, Sheetal; Verma, Ajay Singh; Sarkar, Bimal Kumar; Bhandari, Rajiv; Jindal, Vijay Kumar

2011-12-01

Wide band gap semiconductors are emerging as a potential candidate for optically active materials in blue green spectral region and operating at high power level and high temperature. CdX, X = S, Se and Te are wide band gap semiconductors having applications in optoelectronics devices. In this paper we investigated the elastic and electronic properties of Cadmium chalcogenide (cubic zinc-blende (ZB) structure) using standard Kohn-Sham self consistent density functional theory method (DFT) that uses non conserving pseudopotentials in fully nonlocal form within the generalized gradient approximation (GGA) for the exchange-correlation potential. The independent elastic constants, C11, C12 and C44, are calculated from direct computation of stresses generated by small strains. The shear modulus and Young's modulus are estimated for CdX. Using the GGA for the exchange correlation potential, the calculated direct fundamental band gap value is in very good agreement with the measured one.

First principles study of the electronic properties and band gap modulation of two-dimensional phosphorene monolayer: Effect of strain engineering

NASA Astrophysics Data System (ADS)

Phuc, Huynh V.; Hieu, Nguyen N.; Ilyasov, Victor V.; Phuong, Le T. T.; Nguyen, Chuong V.

2018-06-01

The effect of strain on the structural and electronic properties of monolayer phosphorene is studied by using first-principle calculations based on the density functional theory. The intra- and inter-bond length and bond angle for monolayer phosphorene is also evaluated. The intra- and inter-bond length and the bond angle for phosphorene show an opposite tendency under different directions of the applied strain. At the equilibrium state, monolayer phosphorene is a semiconductor with a direct band gap at the Γ-point of 0.91 eV. A direct-indirect band gap transition is found in monolayer phosphorene when both the compression and tensile strain are simultaneously applied along both zigzag and armchair directions. Under the applied compression strain, a semiconductor-metal transition for monolayer phosphorene is observed at -13% and -10% along armchair and zigzag direction, respectively. The direct-indirect and phase transition will largely constrain application of monolayer phosphorene to electronic and optical devices.

Equal-Spin Andreev Reflection on Junctions of Spin-Resolved Quantum Hall Bulk State and Spin-Singlet Superconductor.

PubMed

Matsuo, Sadashige; Ueda, Kento; Baba, Shoji; Kamata, Hiroshi; Tateno, Mizuki; Shabani, Javad; Palmstrøm, Christopher J; Tarucha, Seigo

2018-02-22

The recent development of superconducting spintronics has revealed the spin-triplet superconducting proximity effect from a spin-singlet superconductor into a spin-polarized normal metal. In addition recently superconducting junctions using semiconductors are in demand for highly controlled experiments to engineer topological superconductivity. Here we report experimental observation of Andreev reflection in junctions of spin-resolved quantum Hall (QH) states in an InAs quantum well and the spin-singlet superconductor NbTi. The measured conductance indicates a sub-gap feature and two peaks on the outer side of the sub-gap feature in the QH plateau-transition regime increases. The observed structures can be explained by considering transport with Andreev reflection from two channels, one originating from equal-spin Andreev reflection intermediated by spin-flip processes and second arising from normal Andreev reflection. This result indicates the possibility to induce the superconducting proximity gap in the the QH bulk state, and the possibility for the development of superconducting spintronics in semiconductor devices.

Two Novel C3N4 Phases: Structural, Mechanical and Electronic Properties

PubMed Central

Fan, Qingyang; Chai, Changchun; Wei, Qun; Yang, Yintang

2016-01-01

We systematically studied the physical properties of a novel superhard (t-C3N4) and a novel hard (m-C3N4) C3N4 allotrope. Detailed theoretical studies of the structural properties, elastic properties, density of states, and mechanical properties of these two C3N4 phases were carried out using first-principles calculations. The calculated elastic constants and the hardness revealed that t-C3N4 is ultra-incompressible and superhard, with a high bulk modulus of 375 GPa and a high hardness of 80 GPa. m-C3N4 and t-C3N4 both exhibit large anisotropy with respect to Poisson’s ratio, shear modulus, and Young’s modulus. Moreover, m-C3N4 is a quasi-direct-bandgap semiconductor, with a band gap of 4.522 eV, and t-C3N4 is also a quasi-direct-band-gap semiconductor, with a band gap of 4.210 eV, with the HSE06 functional. PMID:28773550

Quantized conductance doubling and hard gap in a two-dimensional semiconductor–superconductor heterostructure

PubMed Central

Kjaergaard, M.; Nichele, F.; Suominen, H. J.; Nowak, M. P.; Wimmer, M.; Akhmerov, A. R.; Folk, J. A.; Flensberg, K.; Shabani, J.; Palmstrøm, C. J.; Marcus, C. M.

2016-01-01

Coupling a two-dimensional (2D) semiconductor heterostructure to a superconductor opens new research and technology opportunities, including fundamental problems in mesoscopic superconductivity, scalable superconducting electronics, and new topological states of matter. One route towards topological matter is by coupling a 2D electron gas with strong spin–orbit interaction to an s-wave superconductor. Previous efforts along these lines have been adversely affected by interface disorder and unstable gating. Here we show measurements on a gateable InGaAs/InAs 2DEG with patterned epitaxial Al, yielding devices with atomically pristine interfaces between semiconductor and superconductor. Using surface gates to form a quantum point contact (QPC), we find a hard superconducting gap in the tunnelling regime. When the QPC is in the open regime, we observe a first conductance plateau at 4e2/h, consistent with theory. The hard-gap semiconductor–superconductor system demonstrated here is amenable to top-down processing and provides a new avenue towards low-dissipation electronics and topological quantum systems. PMID:27682268

Microplasma fabrication: from semiconductor technology for 2D-chips and microfluidic channels to rapid prototyping and 3D-printing of microplasma devices

NASA Astrophysics Data System (ADS)

Shatford, R.; Karanassios, Vassili

2014-05-01

Microplasmas are receiving attention in recent conferences and current scientific literature. In our laboratory, microplasmas-on-chips proved to be particularly attractive. The 2D- and 3D-chips we developed became hybrid because they were fitted with a quartz plate (quartz was used due to its transparency to UV). Fabrication of 2D- and 3D-chips for microplasma research is described. The fabrication methods described ranged from semiconductor fabrication technology, to Computer Numerical Control (CNC) machining, to 3D-printing. These methods may prove to be useful for those contemplating in entering microplasma research but have no access to expensive semiconductor fabrication equipment.

Thin film transistors for flexible electronics: contacts, dielectrics and semiconductors.

PubMed

Quevedo-Lopez, M A; Wondmagegn, W T; Alshareef, H N; Ramirez-Bon, R; Gnade, B E

2011-06-01

The development of low temperature, thin film transistor processes that have enabled flexible displays also present opportunities for flexible electronics and flexible integrated systems. Of particular interest are possible applications in flexible sensor systems for unattended ground sensors, smart medical bandages, electronic ID tags for geo-location, conformal antennas, radiation detectors, etc. In this paper, we review the impact of gate dielectrics, contacts and semiconductor materials on thin film transistors for flexible electronics applications. We present our recent results to fully integrate hybrid complementary metal oxide semiconductors comprising inorganic and organic-based materials. In particular, we demonstrate novel gate dielectric stacks and semiconducting materials. The impact of source and drain contacts on device performance is also discussed.

Hybridization gap and dual nature of the heavy-fermion compound UPd 2Al 3 via quasiparticle scattering spectroscopy

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

Jaggi, N. K.; Mehio, O.; Dwyer, M.

We present results from point-contact spectroscopy of the antiferromagnetic heavy-fermion superconductor UPd 2Al 3 : Conductance spectra are taken from single crystals with two major surface orientations as a function of temperature and magnetic field and analyzed using a theory of cotunneling into an Anderson lattice. Spectroscopic signatures are clearly identified, including the distinct asymmetric double-peak structure arising from the opening of a hybridization gap when a coherent heavy-Fermi liquid is formed. Both the hybridization gap, found to be 7.2 ± 0.3 meV at 4 K, and the conductance enhancement above a flat background decrease upon increasing temperature. While themore » hybridization gap is extrapolated to remain finite up to ~28 K, close to the temperature around which the magnetic susceptibility displays a broad peak, the conductance enhancement vanishes at ~18 K, slightly above the antiferromagnetic transition temperature (T N ≈ 14 K) . This rapid decrease of the conductance enhancement is understood as a consequence of the junction drifting away from the ballistic regime due to increased scattering off magnons associated with the localized U 5 f electrons. This shows that while the hybridization gap opening is not directly associated with the antiferromagnetic ordering, its visibility in the conductance is greatly affected by the temperature-dependent magnetic excitations. Our findings are not only consistent with the 5 f dual-nature picture in the literature but also shed new light on the interplay between the itinerant and localized electrons in UPd 2Al 3 .« less

Hybridization gap and dual nature of the heavy-fermion compound UPd 2Al 3 via quasiparticle scattering spectroscopy

DOE PAGES

Jaggi, N. K.; Mehio, O.; Dwyer, M.; ...

2017-04-17

We present results from point-contact spectroscopy of the antiferromagnetic heavy-fermion superconductor UPd 2Al 3 : Conductance spectra are taken from single crystals with two major surface orientations as a function of temperature and magnetic field and analyzed using a theory of cotunneling into an Anderson lattice. Spectroscopic signatures are clearly identified, including the distinct asymmetric double-peak structure arising from the opening of a hybridization gap when a coherent heavy-Fermi liquid is formed. Both the hybridization gap, found to be 7.2 ± 0.3 meV at 4 K, and the conductance enhancement above a flat background decrease upon increasing temperature. While themore » hybridization gap is extrapolated to remain finite up to ~28 K, close to the temperature around which the magnetic susceptibility displays a broad peak, the conductance enhancement vanishes at ~18 K, slightly above the antiferromagnetic transition temperature (T N ≈ 14 K) . This rapid decrease of the conductance enhancement is understood as a consequence of the junction drifting away from the ballistic regime due to increased scattering off magnons associated with the localized U 5 f electrons. This shows that while the hybridization gap opening is not directly associated with the antiferromagnetic ordering, its visibility in the conductance is greatly affected by the temperature-dependent magnetic excitations. Our findings are not only consistent with the 5 f dual-nature picture in the literature but also shed new light on the interplay between the itinerant and localized electrons in UPd 2Al 3 .« less

Optical and spectroscopic studies on tannery wastes as a possible source of organic semiconductors.

PubMed

Nashy, El-Shahat H A; Al-Ashkar, Emad; Moez, A Abdel

2012-02-01

Tanning industry produces a large quantity of solid wastes which contain hide proteins in the form of protein shavings containing chromium salts. The chromium wastes are the main concern from an environmental stand point of view, because chrome wastes posses a significant disposal problem. The present work is devoted to investigate the possibility of utilizing these wastes as a source of organic semi-conductors as an alternative method instead of the conventional ones. The chemical characterization of these wastes was determined. In addition, the Horizontal Attenuated Total Reflection (HATR) FT-IR spectroscopic analysis and optical parameters were also carried out for chromated samples. The study showed that the chromated samples had suitable absorbance and transmittance in the wavelength range (500-850 nm). Presence of chromium salt in the collagen samples increases the absorbance which improves the optical properties of the studied samples and leads to decrease the optical energy gap. The obtained optical energy gap gives an impression that the environmentally hazardous chrome shavings wastes can be utilized as a possible source of natural organic semiconductors with direct and indirect energy gap. This work opens the door to use some hazardous wastes in the manufacture of electronic devices such as IR-detectors, solar cells and also as solar cell windows. Copyright © 2011 Elsevier B.V. All rights reserved.

Stability and band offsets between c-plane ZnO semiconductor and LaAlO3 gate dielectric

NASA Astrophysics Data System (ADS)

Wang, Jianli; Chen, Xinfeng; Wu, Shuyin; Tang, Gang; Zhang, Junting; Stampfl, C.

2018-03-01

Wurtzite-perovskite heterostructures composed of a high dielectric constant oxide and a wide bandgap semiconductor envision promising applications in field-effect transistors. In the present paper, the structural and electronic properties of LaAlO3/ZnO heterojunctions are investigated by first-principles calculations. We study the initial adsorption of La, Al, and oxygen atoms on ZnO (0001) and (000 1 ¯ ) surfaces and find that La atoms may occupy interstitial sites during the growth of stoichiometric ZnO (0001). The band gap of the stoichiometric ZnO (0001) surface is smaller than that of the stoichiometric ZnO (000 1 ¯ ) surface. The surface formation energy indicates that La or Al atoms may substitute Zn atoms at the nonstoichiometric ZnO (0001) surface. The atomic charges, electronic density of states, and band offsets are analyzed for the optimized LaAlO3/ZnO heterojunctions. There is a band gap for the LaAlO3/ZnO (000 1 ¯ ) heterostructures, and the largest variation in charge occurs at the surface or interface. Our results suggest that the Al-terminated LaAlO3/ZnO (000 1 ¯ ) interfaces are suitable for the design of metal oxide semiconductor devices because the valence and conduction band offsets are both larger than 1 eV and the interface does not produce any in-gap states.

Design, analysis and modeling of a novel hybrid powertrain system based on hybridized automated manual transmission

NASA Astrophysics Data System (ADS)

Wu, Guang; Dong, Zuomin

2017-09-01

Hybrid electric vehicles are widely accepted as a promising short to mid-term technical solution due to noticeably improved efficiency and lower emissions at competitive costs. In recent years, various hybrid powertrain systems were proposed and implemented based on different types of conventional transmission. Power-split system, including Toyota Hybrid System and Ford Hybrid System, are well-known examples. However, their relatively low torque capacity, and the drive of alternative and more advanced designs encouraged other innovative hybrid system designs. In this work, a new type of hybrid powertrain system based hybridized automated manual transmission (HAMT) is proposed. By using the concept of torque gap filler (TGF), this new hybrid powertrain type has the potential to overcome issue of torque gap during gearshift. The HAMT design (patent pending) is described in details, from gear layout and design of gear ratios (EV mode and HEV mode) to torque paths at different gears. As an analytical tool, mutli-body model of vehicle equipped with this HAMT was built to analyze powertrain dynamics at various steady and transient modes. A gearshift was decomposed and analyzed based basic modes. Furthermore, a Simulink-SimDriveline hybrid vehicle model was built for the new transmission, driveline and vehicle modular. Control strategy has also been built to harmonically coordinate different powertrain components to realize TGF function. A vehicle launch simulation test has been completed under 30% of accelerator pedal position to reveal details during gearshift. Simulation results showed that this HAMT can eliminate most torque gap that has been persistent issue of traditional AMT, improving both drivability and performance. This work demonstrated a new type of transmission that features high torque capacity, high efficiency and improved drivability.

Plasmonic giant quantum dots: Hybrid nanostructures for truly simultaneous optical imaging, photothermal effect and thermometry

DOE PAGES

Karan, Niladri S.; Keller, Aaron M.; Sampat, Siddharth; ...

2015-02-09

Hybrid semiconductor–metal nanoscale constructs are of both fundamental and practical interest. Semiconductor nanocrystals are active emitters of photons when stimulated optically, while the interaction of light with nanosized metal objects results in scattering and ohmic damping due to absorption. In a combined structure, the properties of both components can be realized together. At the same time, metal–semiconductor coupling may intervene to modify absorption and/or emission processes taking place in the semiconductor, resulting in a range of effects from photoluminescence quenching to enhancement. We show here that photostable ‘giant’ quantum dots when placed at the center of an ultrathin gold shellmore » retain their key optical property of bright and blinking-free photoluminescence, while the metal shell imparts efficient photothermal transduction. The latter is despite the highly compact total particle size (40–60 nm “inorganic” diameter and <100 nm hydrodynamic diameter) and the very thin nature of the optically transparent Au shell. Furthermore, the sensitivity of the quantum dot emission to local temperature provides a novel internal thermometer for recording temperature during infrared irradiation-induced photothermal heating.« less

Marginal Fit Comparison of CAD/CAM Crowns Milled from Two Different Materials.

PubMed

Azarbal, Atousa; Azarbal, Mohsen; Engelmeier, Robert L; Kunkel, Thomas C

2018-06-01

To evaluate the marginal fit of CAD/CAM copings milled from hybrid ceramic (Vita Enamic) blocks and lithium disilicate (IPS e.max CAD) blocks, and to evaluate the effect of crystallization firing on the marginal fit of lithium disilicate copings. A standardized metal die with a 1-mm-wide shoulder finish line was imaged using the CEREC AC Bluecam. The coping was designed using CEREC 3 software. The design was used to fabricate 15 lithium disilicate and 15 hybrid ceramic copings. Design and milling were accomplished by one operator. The copings were seated on the metal die using a pressure clamp with a uniform pressure of 5.5 lbs. A Macroview Microscope (14×) was used for direct viewing of the marginal gap. Four areas were imaged on each coping (buccal, distal, lingual, mesial). Image analysis software was used to measure the marginal gaps in μm at 15 randomly selected points on each of the four surfaces. A total of 60 measurements were made per specimen. For lithium disilicate copings the measurements for marginal gap were made before and after crystallization firing. Data were analyzed using paired t-test and Kruskal-Wallis test. The overall mean difference in marginal gap between the hybrid ceramic and crystallized lithium disilicate copings was statistically significant (p < 0.01). Greater mean marginal gaps were measured for crystallized lithium disilicate copings. The overall mean difference in marginal gap before and after firing (precrystallized and crystallized lithium disilicate copings) showed an average of 62 μm increase in marginal gap after firing. This difference was also significant (p < 0.01). A significant difference exists in the marginal gap discrepancy when comparing hybrid ceramic and lithium disilicate CAD/CAM crowns. Also crystallization firing can result in a significant increase in the marginal gap of lithium disilicate CAD/CAM crowns. © 2017 by the American College of Prosthodontists.

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

Mascarenhas, Angelo

Isoelectronic co-doping of semiconductor compounds and alloys with acceptors and deep donors is used to decrease bandgap, to increase concentration of the dopant constituents in the resulting alloys, and to increase carrier mobilities lifetimes. For example, Group III-V compounds and alloys, such as GaAs and GaP, are isoelectronically co-doped with, for example, B and Bi, to customize solar cells, and other semiconductor devices. Isoelectronically co-doped Group II-VI compounds and alloys are also included.

Superlattice photoelectrodes for photoelectrochemical cells

DOEpatents

Nozik, Arthur J.

1987-01-01

A superlattice or multiple-quantum-well semiconductor is used as a photoelectrode in a photoelectrochemical process for converting solar energy into useful fuels or chemicals. The quantum minibands of the superlattice or multiple-quantum-well semiconductor effectively capture hot-charge carriers at or near their discrete quantum energies and deliver them to drive a chemical reaction in an electrolyte. The hot-charge carries can be injected into the electrolyte at or near the various discrete multiple energy levels quantum minibands, or they can be equilibrated among themselves to a hot-carrier pool and then injected into the electrolyte at one average energy that is higher than the lowest quantum band gap in the semiconductor.

Transition-Metal Substitution Doping in Synthetic Atomically Thin Semiconductors

DOE PAGES

Gao, Jian; Kim, Young Duck; Liang, Liangbo; ...

2016-09-20

Semiconductor impurity doping has enabled an entire generation of technology. The emergence of alternative semiconductor material systems, such as transition metal dichalcogenides (TMDCs), requires the development of scalable doping strategies. We report an unprecedented one-pot synthesis for transition-metal substitution in large-area, synthetic monolayer TMDCs. Electron microscopy, optical and electronic transport characterization and ab initio calculations indicate that our doping strategy preserves the attractive qualities of TMDC monolayers, including semiconducting transport and strong direct-gap luminescence. These results are expected to encourage exploration of transition-metal substitution in two-dimensional systems, potentially enabling next-generation optoelectronic technology in the atomically-thin regime.

Thermodynamic properties of semiconductor compounds studied based on Debye-Waller factors

NASA Astrophysics Data System (ADS)

Van Hung, Nguyen; Toan, Nguyen Cong; Ba Duc, Nguyen; Vuong, Dinh Quoc

2015-08-01

Thermodynamic properties of semiconductor compounds have been studied based on Debye-Waller factors (DWFs) described by the mean square displacement (MSD) which has close relation with the mean square relative displacement (MSRD). Their analytical expressions have been derived based on the statistical moment method (SMM) and the empirical many-body Stillinger-Weber potentials. Numerical results for the MSDs of GaAs, GaP, InP, InSb, which have zinc-blende structure, are found to be in reasonable agreement with experiment and other theories. This paper shows that an elements value for MSD is dependent on the binary semiconductor compound within which it resides.

Electronic Structures of Free-Standing Nanowires made from Indirect Bandgap Semiconductor Gallium Phosphide

PubMed Central

Liao, Gaohua; Luo, Ning; Chen, Ke-Qiu; Xu, H. Q.

2016-01-01

We present a theoretical study of the electronic structures of freestanding nanowires made from gallium phosphide (GaP)—a III-V semiconductor with an indirect bulk bandgap. We consider [001]-oriented GaP nanowires with square and rectangular cross sections, and [111]-oriented GaP nanowires with hexagonal cross sections. Based on tight binding models, both the band structures and wave functions of the nanowires are calculated. For the [001]-oriented GaP nanowires, the bands show anti-crossing structures, while the bands of the [111]-oriented nanowires display crossing structures. Two minima are observed in the conduction bands, while the maximum of the valence bands is always at the Γ-point. Using double group theory, we analyze the symmetry properties of the lowest conduction band states and highest valence band states of GaP nanowires with different sizes and directions. The band state wave functions of the lowest conduction bands and the highest valence bands of the nanowires are evaluated by spatial probability distributions. For practical use, we fit the confinement energies of the electrons and holes in the nanowires to obtain an empirical formula. PMID:27307081

Synthesis and Plasmonic Understanding of Core/Satellite and Core Shell Nanostructures

NASA Astrophysics Data System (ADS)

Ruan, Qifeng

Localized surface plasmon resonance, which stems from the collective oscillations of conduction-band electrons, endows Au nanocrystals with unique optical properties. Au nanocrystals possess extremely large scattering/absorption cross-sections and enhanced local electromagnetic field, both of which are synthetically tunable. Moreover, when Au nanocrystals are closely placed or hybridized with semiconductors, the coupling and interaction between the individual components bring about more fascinating phenomena and promising applications, including plasmon-enhanced spectroscopies, solar energy harvesting, and cancer therapy. The continuous development in the field of plasmonics calls for further advancements in the preparation of high-quality plasmonic nanocrystals, the facile construction of hybrid plasmonic nanostructures with desired functionalities, as well as deeper understanding and efficient utilization of the interaction between plasmonic nanocrystals and semiconductor components. In this thesis, I developed a seed-mediated growth method for producing size-controlled Au nanospheres with high monodispersity and assembled Au nanospheres of different sizes into core/satellite nanostructures for enhancing Raman signals. For investigating the interactions between Au nanocrystals and semiconductors, I first prepared (Au core) (TiO2 shell) nanostructures, and then studied their synthetically controlled plasmonic properties and light-harvesting applications. Au nanocrystals with spherical shapes are desirable in plasmon-coupled systems owing to their high geometrical symmetry, which facilitates the analysis of electrodynamic responses in a classical electromagnetic framework and the investigation of quantum tunneling and nonlocal effects. I prepared remarkably uniform Au nanospheres with diameters ranging from 20 nm to 220 nm using a simple seed-mediated growth method associated with mild oxidation. Core/satellite nanostructures were assembled out of differently sized Au nanospheres with molecular linkers. The plasmon resonances of the core/satellite nanostructures undergo red shifts in comparison to those of the sole Au cores, which is consistent with Mie theory analysis. As predicted by finite-difference time-domain simulations, the assembled core/satellite nanostructures exhibit large enhancements for Raman scattering. The facile growth of Au nanospheres and assembly of core/satellite nanostructures blaze a new way to the design of nanoarchitectures with desired plasmonic properties and functions. Coating semiconductors onto Au nanocrystals to form core shell configurations can increase the interactions between the two materials, benefiting from their large active interfacial area. The shell can also protect the Au nanocrystal core from aggregation, reshaping, and chemical corrosion. In this thesis, (Au nanocrystal core) (titania shell) nanostructures with tunable shell thicknesses were prepared by a facile wetchemistry method. Au nanocrystals with strong and tunable plasmon resonances in the visible and near-infrared regions can enhance and broaden the light utilization of TiO2 through the scattering/absorption enhancement, sensitization, and hot-electron injection. The integration of Au nanocrystals therefore hold the prospect of breaking the light-harvesting limit of TiO2 arising from its wide band gap. The resultant (Au core) (TiO2 shell) nanostructures were examined to be capable of efficiently generating reactive oxygen species under near-infrared resonant excitation. On the other hand, the transverse plasmon modes of Au nanorods, which are often too weak to be observed on scattering spectra, are enhanced by the TiO2 shell through energy transfer. With the increment of the shell thickness, the intensity of the transverse plasmon mode increases significantly and even becomes comparable with the longitudinal plasmon mode. Interestingly, both the transverse and longitudinal modes of the (Au core) (TiO2 shell) nanostructures exhibit asymmetric Fano line shapes. The Fano resonances result from the coupling between the core and shell, as understood by the mechanical oscillator model. Besides varying the shell thickness, the plasmonic bands of the core shell nanostructures can also be tailored by employing Au nanorods with different aspect ratios. The synthetically tunable plasmonic properties and synergistic interactions between the gold core and the titania shell make the hybrid nanostructure a multifunctional nanomaterial and ideal system for studying the plasmonic hybrid nanostructures.

Synthesis, structural, thermal and optical studies of inorganic-organic hybrid semiconductors, R-PbI4

NASA Astrophysics Data System (ADS)

Pradeesh, K.; Nageswara Rao, K.; Vijaya Prakash, G.

2013-02-01

Wide varieties of naturally self-assembled two-dimensional inorganic-organic (IO) hybrid semiconductors, (4-ClC6H4NH3)2PbI4, (C6H9C2H4NH3)2PbI4, (CnH2n+1NH3)2PbI4 (where n = 12, 16, 18), (CnH2n-1NH3)2PbI4 (where n = 3, 4, 5), (C6H5C2H4NH3)2PbI4, NH3(CH2)12NH3PbI4, and (C4H3SC2H4NH3)2PbI4, were fabricated by intercalating structurally diverse organic guest moieties into lead iodide perovskite structure. The crystal packing of all these fabricated IO-hybrids comprises of well-ordered organic and inorganic layers, stacked-up alternately along c-axis. Almost all these hybrids are thermally stable upto 200 °C and show strong room-temperature exciton absorption and photoluminescence features. These strongly confined optical excitons are highly influenced by structural deformation of PbI matrix due to the conformation of organic moiety. A systematic correlation of optical exciton behavior of IO-hybrids with the organic/inorganic layer thicknesses, intercalating organic moieties, and various structural disorders were discussed. This systematic study clearly suggests that the PbI layer crumpling is directly responsible for the tunability of optical exciton energy.

Fano Effect and Quantum Entanglement in Hybrid Semiconductor Quantum Dot-Metal Nanoparticle System.

PubMed

He, Yong; Zhu, Ka-Di

2017-06-20

In this paper, we review the investigation for the light-matter interaction between surface plasmon field in metal nanoparticle (MNP) and the excitons in semiconductor quantum dots (SQDs) in hybrid SQD-MNP system under the full quantum description. The exciton-plasmon interaction gives rise to the modified decay rate and the exciton energy shift which are related to the exciton energy by using a quantum transformation method. We illustrate the responses of the hybrid SQD-MNP system to external field, and reveal Fano effect shown in the absorption spectrum. We demonstrate quantum entanglement between two SQD mediated by surface plasmon field. In the absence of a laser field, concurrence of quantum entanglement will disappear after a few ns. If the laser field is present, the steady states appear, so that quantum entanglement produced will reach a steady-state entanglement. Because one of all optical pathways to induce Fano effect refers to the generation of quantum entangled states, It is shown that the concurrence of quantum entanglement can be obtained by observation for Fano effect. In a hybrid system including two MNP and a SQD, because the two Fano quantum interference processes share a segment of all optical pathways, there is correlation between the Fano effects of the two MNP. The investigations for the light-matter interaction in hybrid SQD-MNP system can pave the way for the development of the optical processing devices and quantum information based on the exciton-plasmon interaction.

Fano Effect and Quantum Entanglement in Hybrid Semiconductor Quantum Dot-Metal Nanoparticle System

PubMed Central

He, Yong; Zhu, Ka-Di

2017-01-01

In this paper, we review the investigation for the light-matter interaction between surface plasmon field in metal nanoparticle (MNP) and the excitons in semiconductor quantum dots (SQDs) in hybrid SQD-MNP system under the full quantum description. The exciton-plasmon interaction gives rise to the modified decay rate and the exciton energy shift which are related to the exciton energy by using a quantum transformation method. We illustrate the responses of the hybrid SQD-MNP system to external field, and reveal Fano effect shown in the absorption spectrum. We demonstrate quantum entanglement between two SQD mediated by surface plasmon field. In the absence of a laser field, concurrence of quantum entanglement will disappear after a few ns. If the laser field is present, the steady states appear, so that quantum entanglement produced will reach a steady-state entanglement. Because one of all optical pathways to induce Fano effect refers to the generation of quantum entangled states, It is shown that the concurrence of quantum entanglement can be obtained by observation for Fano effect. In a hybrid system including two MNP and a SQD, because the two Fano quantum interference processes share a segment of all optical pathways, there is correlation between the Fano effects of the two MNP. The investigations for the light-matter interaction in hybrid SQD-MNP system can pave the way for the development of the optical processing devices and quantum information based on the exciton-plasmon interaction. PMID:28632165

Photoreflectance for in-situ characterization of MOCVD growth of semiconductors under micro-gravity conditions

NASA Technical Reports Server (NTRS)

Pollak, Fred H.

1990-01-01

A contactless electromodulation technique of photoreflectance (PR) was developed for in-situ monitoring of metal-organic chemical vapor deposition (MOCVD) semiconductor growth for micro-gravity applications. PR can be employed in a real MOCVD reactor including rotating substrate (approximately 500 rev/min) in flowing gases and through a diffuser plate. Measurements on GaAs and Ga(0.82)Al(0.18)As were made up to 690 C. The direct band gaps of In(x)Ga(1-x)As (x = 0.07 and 0.16) were evaluated up to 600 C. In order to address the question of real time measurement, the spectra of the direct gap of GaAs at 650 C was obtained in 30 seconds and 15 seconds seems feasible.

Structural and optical properties of hydrazine hydrate capped cadmium sulphide nanoparticles

NASA Astrophysics Data System (ADS)

Solanki, Rekha Garg; Rajaram, P.

2018-05-01

Semiconductor nanoparticles have received considerable interest due to their size-dependent optical properties. CdS is an important semiconductor material widely used in low cost photovoltaic devices, light-emitting diodes and biological imaging. The nanoparticles of CdS were prepared by a simple chemical precipitation method in aqueous medium. The reaction was carried out at room temperature. The cadmium sulphide nanoparticles were characterized using X-ray powder diffraction (XRD) and UV-visible spectroscopy. The lattice strain, crystallite size and dislocation density were calculated using the Williamson-Hall (W-H) method. The band gap was obtained from the UV-Visible spectra of CdS nanoparticles. The band gap of CdS nanoparticles is around 2.68 eV and the crystallite size is around 5.8 nm.

CsSnI[subscript 3]: Semiconductor or Metal? High Electrical Conductivity and Strong Near-Infrared Photoluminescence from a Single Material. High Hole Mobility and Phase-Transitions

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

Chung, In; Song, Jung-Hwan; Im, Jino

CsSnI{sub 3} is an unusual perovskite that undergoes complex displacive and reconstructive phase transitions and exhibits near-infrared emission at room temperature. Experimental and theoretical studies of CsSnI{sub 3} have been limited by the lack of detailed crystal structure characterization and chemical instability. Here we describe the synthesis of pure polymorphic crystals, the preparation of large crack-/bubble-free ingots, the refined single-crystal structures, and temperature-dependent charge transport and optical properties of CsSnI{sub 3}, coupled with ab initio first-principles density functional theory (DFT) calculations. In situ temperature-dependent single-crystal and synchrotron powder X-ray diffraction studies reveal the origin of polymorphous phase transitions of CsSnI{submore » 3}. The black orthorhombic form of CsSnI{sub 3} demonstrates one of the largest volumetric thermal expansion coefficients for inorganic solids. Electrical conductivity, Hall effect, and thermopower measurements on it show p-type metallic behavior with low carrier density, despite the optical band gap of 1.3 eV. Hall effect measurements of the black orthorhombic perovskite phase of CsSnI{sub 3} indicate that it is a p-type direct band gap semiconductor with carrier concentration at room temperature of {approx} 10{sup 17} cm{sup -3} and a hole mobility of {approx} 585 cm{sup 2} V{sup -1} s{sup -1}. The hole mobility is one of the highest observed among p-type semiconductors with comparable band gaps. Its powders exhibit a strong room-temperature near-IR emission spectrum at 950 nm. Remarkably, the values of the electrical conductivity and photoluminescence intensity increase with heat treatment. The DFT calculations show that the screened-exchange local density approximation-derived band gap agrees well with the experimentally measured band gap. Calculations of the formation energy of defects strongly suggest that the electrical and light emission properties possibly result from Sn defects in the crystal structure, which arise intrinsically. Thus, although stoichiometric CsSnI{sub 3} is a semiconductor, the material is prone to intrinsic defects associated with Sn vacancies. This creates highly mobile holes which cause the materials to appear metallic.« less

Correlation of Photocatalytic Activity with Band Structure of Low-dimensional Semiconductor Nanostructures

NASA Astrophysics Data System (ADS)

Meng, Fanke

Photocatalytic hydrogen generation by water splitting is a promising technique to produce clean and renewable solar fuel. The development of effective semiconductor photocatalysts to obtain efficient photocatalytic activity is the key objective. However, two critical reasons prevent wide applications of semiconductor photocatalysts: low light usage efficiency and high rates of charge recombination. In this dissertation, several low-dimensional semiconductors were synthesized with hydrothermal, hydrolysis, and chemical impregnation methods. The band structures of the low-dimensional semiconductor materials were engineered to overcome the above mentioned two shortcomings. In addition, the correlation between the photocatalytic activity of the low-dimensional semiconductor materials and their band structures were studied. First, we studied the effect of oxygen vacancies on the photocatalytic activity of one-dimensional anatase TiO2 nanobelts. Given that the oxygen vacancy plays a significant role in band structure and photocatalytic performance of semiconductors, oxygen vacancies were introduced into the anatase TiO2 nanobelts during reduction in H2 at high temperature. The oxygen vacancies of the TiO2 nanobelts boosted visible-light-responsive photocatalytic activity but weakened ultraviolet-light-responsive photocatalytic activity. As oxygen vacancies are commonly introduced by dopants, these results give insight into why doping is not always beneficial to the overall photocatalytic performance despite increases in absorption. Second, we improved the photocatalytic performance of two-dimensional lanthanum titanate (La2Ti2 O7) nanosheets, which are widely studied as an efficient photocatalyst due to the unique layered crystal structure. Nitrogen was doped into the La2Ti2O7 nanosheets and then Pt nanoparticles were loaded onto the La2Ti2O7 nanosheets. Doping nitrogen narrowed the band gap of the La2Ti 2O7 nanosheets by introducing a continuum of states by the valence band edge, unlike the mid-gap states introduced by oxygen vacancies, leading to an improvement in visible and UV photocatalysis. The Pt nanoparticles both enhanced separation of charge carriers and acted as reaction sites for hydrogen evolution. The photocatalytic hydrogen generation rate of the La 2Ti2O7 nanosheets was increased to ˜21 muM g-1 hr-1 from zero in visible light by nitrogen doping and Pt loading, showing the importance of the positioning of dopant energy levels within the band gap. Third, a hematite/reduced graphene oxide (alpha-Fe2 2O3/rGO) nanocomposite was synthesized by a hydrolysis method. The photocatalytic oxygen evolution rate of the hematite was increased from 387 to 752 muM g-1 hr-1 by incorporating rGO. Photoelectrochemical measurements showed that coupling the hematite nanoparticles with the rGO can greatly increase the photocurrent and reduce the charge recombination rate, overcoming the poor charge recombination characteristics of hematite and allowing its small band gap to be taken advantage of. Fourth, a Au/La 2Ti2O7/rGO heterostructure was synthesized to further enhance the photocatalytic hydrogen generation rate of the La 2Ti2O7 nanosheets. The enhanced performance of photocatalytic water splitting was due to plasmonic energy transfer, which resulted from the plasmonic Au nanoparticles on the La2Ti 2O7 nanosheets. This heterostructure showed doping, charge extraction, and plasmonics work synergistically. Fifth, nanoscale p-n junctions on the rGO were formed by depositing the p-type MoS 2 nanoplatelets onto the n-type nitrogen-doped rGO. The p-MoS2/n-rGO heterostructure had significant photocatalytic hydrogen generation activity under solar light irradiation. The enhanced charge generation and suppressed charge recombination due to the p-n junctions led to enhance solar hydrogen generation reaction while allowing replacement of the expensive Pt nanoparticles with an eco-friendly alternative. The research results in this dissertation are contributed to a better understanding of the relationship between the band structure tuning and photocatalytic activity of low-dimensional semiconductor nanostructures. The results lay out guidelines for the enhancement of large band gap semiconductors with poor solar utilization and small band gap semiconductors with poor charge recombination characteristics alike. Additionally, it is shown that the rare earth co-catalyst can be replaced with an earth friendly alternative, leading to a further increase in performance. The findings of this thesis can be used to guide photocatalyst selection and optimization for solar to hydrogen conversion.

Structural and electronic properties of GaAs and GaP semiconductors

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

Rani, Anita; Kumar, Ranjan

2015-05-15

The Structural and Electronic properties of Zinc Blende phase of GaAs and GaP compounds are studied using self consistent SIESTA-code, pseudopotentials and Density Functional Theory (DFT) in Local Density Approximation (LDA). The Lattice Constant, Equillibrium Volume, Cohesive Energy per pair, Compressibility and Band Gap are calculated. The band gaps calcultated with DFT using LDA is smaller than the experimental values. The P-V data fitted to third order Birch Murnaghan equation of state provide the Bulk Modulus and its pressure derivatives. Our Structural and Electronic properties estimations are in agreement with available experimental and theoretical data.

Prospects for the application of GaN power devices in hybrid electric vehicle drive systems

NASA Astrophysics Data System (ADS)

Su, Ming; Chen, Chingchi; Rajan, Siddharth

2013-07-01

GaN, a wide bandgap semiconductor successfully implemented in optical and high-speed electronic devices, has gained momentum in recent years for power electronics applications. Along with rapid progress in material and device processing technologies, high-voltage transistors over 600 V have been reported by a number of teams worldwide. These advances make GaN highly attractive for the growing market of electrified vehicles, which currently employ bipolar silicon devices in the 600-1200 V class for the traction inverter. However, to capture this billion-dollar power market, GaN has to compete with existing IGBT products and deliver higher performance at comparable or lower cost. This paper reviews key achievements made by the GaN semiconductor industry, requirements of the automotive electric drive system and remaining challenges for GaN power devices to fit in the inverter application of hybrid vehicles.