Properties and shock response of PMMA

NASA Astrophysics Data System (ADS)

Jordan, Jennifer L.; Casem, Daniel; Moy, Paul; Walter, Timothy

2017-01-01

Polymethylmethacrylate (PMMA) is used widely in shock experiments as a window material and in explosive characterization tests, e.g. gap tests, as a shock mitigation material. In order to simulate the complex loading present in a gap test, the constitutive response of the PMMA must be well understood. However, it is not clear what characterization must be done when the PMMA material is changed, e.g. changing supplier, and the Rohm and Haas Type II UVA PMMA, which was used for many of the calibration experiments, is no longer available. In this paper, we will present characterization results on legacy Rohm and Haas Type II UVA in comparison with a new PMMA grade proposed for use in gap tests. Planar shock experiments are performed to determine the compression and release response.

Highly-ordered wide bandgap materials for quantized anomalous Hall and magnetoelectric effects

NASA Astrophysics Data System (ADS)

Otrokov, M. M.; Menshchikova, T. V.; Vergniory, M. G.; Rusinov, I. P.; Vyazovskaya, A. Yu; Koroteev, Yu M.; Bihlmayer, G.; Ernst, A.; Echenique, P. M.; Arnau, A.; Chulkov, E. V.

2017-06-01

An interplay of spin-orbit coupling and intrinsic magnetism is known to give rise to the quantum anomalous Hall and topological magnetoelectric effects under certain conditions. Their realization could open access to low power consumption electronics as well as many fundamental phenomena like image magnetic monopoles, Majorana fermions and others. Unfortunately, being realized very recently, these effects are only accessible at extremely low temperatures and the lack of appropriate materials that would enable the temperature increase is a most severe challenge. Here, we propose a novel material platform with unique combination of properties making it perfectly suitable for the realization of both effects at elevated temperatures. The key element of the computational material design is an extension of a topological insulator (TI) surface by a thin film of ferromagnetic insulator, which is both structurally and compositionally compatible with the TI. Following this proposal we suggest a variety of specific systems and discuss their numerous advantages, in particular wide band gaps with the Fermi level located in the gap.

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.

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).

High-Performance Polymer Solar Cell with Single Active Material of Fully Conjugated Block Copolymer Composed of Wide-Band gap Donor and Narrow-Band gap Acceptor Blocks.

PubMed

Lee, Ji Hyung; Park, Chang Geun; Kim, Aesun; Kim, Hyung Jong; Kim, Youngseo; Park, Sungnam; Cho, Min Ju; Choi, Dong Hoon

2018-06-06

We synthesized a novel fully conjugated block copolymer, P3, in which a wide-band gap donor block (P1) was connected to a narrow-band gap acceptor block (P2). As P3 contains P1 block with a wide bandgap and P2 block with a narrow bandgap, it exhibits a very wide complementary absorption. Transient photoluminescence measurement using P3 dilute solution demonstrated intramolecular charge transfer between the P1 block and the P2 block, which was not observed in a P1/P2 blend solution. A P3 thin film showed complete PL quenching because the photoinduced inter-/intramolecular charge transfer states were effectively formed. This phenomenon can play an important role in the photovoltaic properties of P3-based polymer solar cells. A single active material polymer solar cell (SAMPSC) fabricated from P3 alone exhibited a high power conversion efficiency (PCE) of 3.87% with a high open-circuit voltage of 0.93 V and a short-circuit current of 8.26 mA/cm 2 , demonstrating a much better performance than a binary P1-/P2-based polymer solar cell (PCE = 1.14%). This result facilitates the possible improvement of the photovoltaic performance of SAMPSCs by inducing favorable nanophase segregation between p- and n blocks. In addition, owing to the high morphological stability of the block copolymer, excellent shelf-life was observed in a P3-based SAMPSC compared with a P1/P2-based PSC.

Stabilization of Wide Band-Gap p-Type Wurtzite MnTe Thin Films on Amorphous Substrates

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

Zakutayev, Andriy A; Siol, Sebastian; Han, Yanbing

An important challenge in the development of optoelectronic devices for energy conversion applications is the search for suitable p-type contact materials. For example, p-type MnTe would be a promising alternative back contact to due to their chemical compatibility, but at normal conditions it has too narrow band gap due to octahedrally coordinated nickeline (NC) structure. The tetrahedrally coordinated wurtzite (WZ) polymorph of MnTe has not been reported, but it is especially interesting due to its predicted wider band gap, and because of better structural compatibility with CdTe and related II-VI semiconductor materials. Here, we report on the stabilization of WZ-MnTemore » thin films on amorphous indium zinc oxide (a-IZO) substrates relevant to photovoltaic applications. Optical spectroscopy of the WZ-MnTe films shows a wide direct band gap of Eg = 2.7 eV, while PES measurements reveal weak p-type doping with the Fermi level 0.6 eV above the valence band maximum. The results of electron microscopy and photoelectron spectroscopy (PES) measurements indicate that the WZ-MnTe is stabilized due to interdiffusion at the interface with IZO. The results of this work introduce a substrate stabilized WZ-MnTe polymorph as a potential p-type contact material candidate for future applications in CdTe devices for solar energy conversion and other optoelectronic technologies.« less

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

Kraus, Stefan; Espaillat, Catherine; Wilner, David J.

Pre-transitional disks are protoplanetary disks with a gapped disk structure, potentially indicating the presence of young planets in these systems. In order to explore the structure of these objects and their gap-opening mechanism, we observed the pre-transitional disk V1247 Orionis using the Very Large Telescope Interferometer, the Keck Interferometer, Keck-II, Gemini South, and IRTF. This allows us to spatially resolve the AU-scale disk structure from near- to mid-infrared wavelengths (1.5-13 {mu}m), tracing material at different temperatures and over a wide range of stellocentric radii. Our observations reveal a narrow, optically thick inner-disk component (located at 0.18 AU from the star)more » that is separated from the optically thick outer disk (radii {approx}> 46 AU), providing unambiguous evidence for the existence of a gap in this pre-transitional disk. Surprisingly, we find that the gap region is filled with significant amounts of optically thin material with a carbon-dominated dust mineralogy. The presence of this optically thin gap material cannot be deduced solely from the spectral energy distribution, yet it is the dominant contributor at mid-infrared wavelengths. Furthermore, using Keck/NIRC2 aperture masking observations in the H, K', and L' bands, we detect asymmetries in the brightness distribution on scales of {approx}15-40 AU, i.e., within the gap region. The detected asymmetries are highly significant, yet their amplitude and direction changes with wavelength, which is not consistent with a companion interpretation but indicates an inhomogeneous distribution of the gap material. We interpret this as strong evidence for the presence of complex density structures, possibly reflecting the dynamical interaction of the disk material with sub-stellar mass bodies that are responsible for the gap clearing.« less

Ultra-Smooth ZnS Films Grown on Silicon via Pulsed Laser Deposition

NASA Astrophysics Data System (ADS)

Reidy, Christopher; Tate, Janet

2011-10-01

Ultra-smooth, high quality ZnS films were grown on (100) and (111) oriented Si wafers via pulsed laser deposition with a KrF excimer laser in UHV (10-9 Torr). The resultant films were examined with optical spectroscopy, electron diffraction, and electron probe microanalysis. The films have an rms roughness of ˜1.5 nm, and the film stoichiometry is approximately Zn:S :: 1:0.87. Additionally, each film exhibits an optical interference pattern which is not a function of probing location on the sample, indicating excellent film thickness uniformity. Motivation for high-quality ZnS films comes from a proposed experiment to measure carrier amplification via impact ionization at the boundary between a wide-gap and a narrow-gap semiconductor. If excited charge carriers in a sufficiently wide-gap harvester can be extracted into a narrow-gap host material, impact ionization may occur. We seek near-perfect interfaces between ZnS, with a direct gap between 3.3 and 3.7 eV, and Si, with an indirect gap of 1.1 eV.

Nanocrystalline ZnON; High mobility and low band gap semiconductor material for high performance switch transistor and image sensor application

PubMed Central

Lee, Eunha; Benayad, Anass; Shin, Taeho; Lee, HyungIk; Ko, Dong-Su; Kim, Tae Sang; Son, Kyoung Seok; Ryu, Myungkwan; Jeon, Sanghun; Park, Gyeong-Su

2014-01-01

Interest in oxide semiconductors stems from benefits, primarily their ease of process, relatively high mobility (0.3–10 cm2/vs), and wide-bandgap. However, for practical future electronic devices, the channel mobility should be further increased over 50 cm2/vs and wide-bandgap is not suitable for photo/image sensor applications. The incorporation of nitrogen into ZnO semiconductor can be tailored to increase channel mobility, enhance the optical absorption for whole visible light and form uniform micro-structure, satisfying the desirable attributes essential for high performance transistor and visible light photo-sensors on large area platform. Here, we present electronic, optical and microstructural properties of ZnON, a composite of Zn3N2 and ZnO. Well-optimized ZnON material presents high mobility exceeding 100 cm2V−1s−1, the band-gap of 1.3 eV and nanocrystalline structure with multiphase. We found that mobility, microstructure, electronic structure, band-gap and trap properties of ZnON are varied with nitrogen concentration in ZnO. Accordingly, the performance of ZnON-based device can be adjustable to meet the requisite of both switch device and image-sensor potentials. These results demonstrate how device and material attributes of ZnON can be optimized for new device strategies in display technology and we expect the ZnON will be applicable to a wide range of imaging/display devices. PMID:24824778

Effect of in-material losses on terahertz absorption, transmission, and reflection in photonic crystals made of polar dielectrics

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

Serebryannikov, Andriy E., E-mail: andser@amu.edu.pl; Nanotechnology Research Center—NANOTAM, Bilkent University, 06800 Ankara; Nojima, S.

2015-10-07

The effect of the material absorption factor on terahertz absorption (A), transmittance (T), and reflectance (R) for slabs of PhC that comprise rods made of GaAs, a polar dielectric, is studied. The main goal was to illustrate how critical a choice of the absorption factor for simulations is and to indicate the importance of the possible modification of the absorption ability by using either active or lossy impurities. The spectra of A, T, and R are strongly sensitive to the location of the polaritonic gap with respect to the photonic pass and stop bands connected with periodicity that enables themore » efficient combination of the effects of material and structural parameters. It will be shown that the spectra can strongly depend on the utilized value of the material absorption factor. In particular, both narrow and wide absorption bands may appear owing to a variation of the material parameters with a frequency in the vicinity of the polaritonic gap. The latter are often achieved at wideband suppression of transmission, so that an ultra-wide stop band can appear as a result of adjustment of the stop bands having different origin. The results obtained at simultaneous variation of the absorption factor and frequency, and angle of incidence and frequency, indicate the possibility of the existence of wide ranges of tolerance, in which the basic features do remain. This allows for mitigating the accuracy requirements for the absorption factor in simulations and promises the efficient absorption of nonmonochromatic waves and beams with a wide angular spectrum. Suppression of narrowband effects in transmission is demonstrated at rather large values of the absorption factor, when they appear due to either the defect modes related to structural defects or dispersion inspired variations of the material parameters in the vicinity of the polaritonic gap. Comparison with auxiliary structures helps one to detect the common features and differences of homogeneous slabs and slabs of a PhC, which are made of GaAs.« less

Band Structure Characteristics of Nacreous Composite Materials with Various Defects

NASA Astrophysics Data System (ADS)

Yin, J.; Zhang, S.; Zhang, H. W.; Chen, B. S.

2016-06-01

Nacreous composite materials have excellent mechanical properties, such as high strength, high toughness, and wide phononic band gap. In order to research band structure characteristics of nacreous composite materials with various defects, supercell models with the Brick-and-Mortar microstructure are considered. An efficient multi-level substructure algorithm is employed to discuss the band structure. Furthermore, two common systems with point and line defects and varied material parameters are discussed. In addition, band structures concerning straight and deflected crack defects are calculated by changing the shear modulus of the mortar. Finally, the sensitivity of band structures to the random material distribution is presented by considering different volume ratios of the brick. The results reveal that the first band gap of a nacreous composite material is insensitive to defects under certain conditions. It will be of great value to the design and synthesis of new nacreous composite materials for better dynamic properties.

Electronic Structure at Oxide Interfaces

DTIC Science & Technology

2014-06-01

of materials with desired correlated electron properties such as ferromagnetism with a high Curie temperature, high transition temperature...approximation and therefore the canonical Mott picture is unable to account for the insulating behavior of these materials . We resolve this apparent...the two materials . LaTiO3 shows insulating behavior with a small excitation gap set by Ti d-d transitions and a wide energy separation between Ti d

Practical Doping Principles

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

Zunger, A.

2003-05-01

'Theoretical investigations of doping of several wide-gap materials suggest a number of rather general, practical"doping principles" that may help guide experimental strategies of overcoming doping bottlenecks. This paper will be published as a journal article in the future.

Vertical dielectric screening of few-layer van der Waals semiconductors.

PubMed

Koo, Jahyun; Gao, Shiyuan; Lee, Hoonkyung; Yang, Li

2017-10-05

Vertical dielectric screening is a fundamental parameter of few-layer van der Waals two-dimensional (2D) semiconductors. However, unlike the widely-accepted wisdom claiming that the vertical dielectric screening is sensitive to the thickness, our first-principles calculation based on the linear response theory (within the weak field limit) reveals that this screening is independent of the thickness and, in fact, it is the same as the corresponding bulk value. This conclusion is verified in a wide range of 2D paraelectric semiconductors, covering narrow-gap ones and wide-gap ones with different crystal symmetries, providing an efficient and reliable way to calculate and predict static dielectric screening of reduced-dimensional materials. Employing this conclusion, we satisfactorily explain the tunable band gap in gated 2D semiconductors. We further propose to engineer the vertical dielectric screening by changing the interlayer distance via vertical pressure or hybrid structures. Our predicted vertical dielectric screening can substantially simplify the understanding of a wide range of measurements and it is crucial for designing 2D functional devices.

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

Composite 3D-printed metastructures for low-frequency and broadband vibration absorption

NASA Astrophysics Data System (ADS)

Matlack, Kathryn H.; Bauhofer, Anton; Krödel, Sebastian; Palermo, Antonio; Daraio, Chiara

2016-07-01

Architected materials that control elastic wave propagation are essential in vibration mitigation and sound attenuation. Phononic crystals and acoustic metamaterials use band-gap engineering to forbid certain frequencies from propagating through a material. However, existing solutions are limited in the low-frequency regimes and in their bandwidth of operation because they require impractical sizes and masses. Here, we present a class of materials (labeled elastic metastructures) that supports the formation of wide and low-frequency band gaps, while simultaneously reducing their global mass. To achieve these properties, the metastructures combine local resonances with structural modes of a periodic architected lattice. Whereas the band gaps in these metastructures are induced by Bragg scattering mechanisms, their key feature is that the band-gap size and frequency range can be controlled and broadened through local resonances, which are linked to changes in the lattice geometry. We demonstrate these principles experimentally, using advanced additive manufacturing methods, and inform our designs using finite-element simulations. This design strategy has a broad range of applications, including control of structural vibrations, noise, and shock mitigation.

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.

Physics of the zero- photonic gap: fundamentals and latest developments

NASA Astrophysics Data System (ADS)

Zhou, Lei; Song, Zhengyong; Huang, Xueqin; Chan, C. T.

2012-12-01

A short overview is presented on the research works related to the zero- gap, which appears as the volume-averaged refraction index vanishes in photonic structures containing both positive and negative-index materials. After introducing the basic concept of the zero- gap based on both rigorous mathematics and numerical simulations, the unique properties of such a band gap are discussed, including its robustness against weak disorder, wide-incidence-angle operation and scaling invariance, which do not belong to a conventional Bragg gap. We then describe the simulation and experimental verifications on the zero- gap and its extraordinary properties in different frequency domains. After that, the unusual photonic and physical effects discovered based on the zero- gap and their potential applications are reviewed, including beam manipulations and nonlinear effects. Before concluding this review, several interesting ideas inspired from the zero- gap works will be introduced, including the zero-phase gaps, zero-permittivity and zero-permeability gaps, complete band gaps, and zero-refraction-index materials with Dirac-Cone dispersion.

Electronic and optical properties of mixed Be-chalcogenides

NASA Astrophysics Data System (ADS)

Khan, Imad; Ahmad, Iftikhar; Zhang, D.; Rahnamaye Aliabad, H. A.; Jalali Asadabadi, S.

2013-02-01

The electronic and optical properties of BeSxSe1-x, BeSxTe1-x and BeSexTe1-x, (0≤x≤1) are studied using the highly accurate modified Beck and Johnson (mBJ) potential. The binary Be-chalcogenides are wide and indirect band gap semiconductors and hence they are not efficient materials for optoelectronics. In order to modify them into optically active materials, the anion chalcogen atoms are partially replaced by other chalcogen atoms like BeSxSe1-x, BeSxTe1-x and BeSexTe1-x (0≤x≤1). The modified ternary compounds are of direct band gap nature and hence they are optically active. Some of these direct band gap materials are lattice matched with silicon and can possibly replace Si in semiconductor devices. Keeping in view the importance of these materials in optoelectronics, the optical properties of BeSxSe1-x, BeSxTe1-x and BeSexTe1-x in the full composition range are investigated. It is found that these materials are transparent in the IR, visible and near UV spectral regions. The alloys for the most of the concentrations have band gaps larger than 3 eV, so it is expected that they may be efficient materials for blue, green and UV light emitting diodes.

Hot-wire Laser Welding of Deep and Wide Gaps

NASA Astrophysics Data System (ADS)

Näsström, J.; Frostevarg, J.; Silver, T.

Heavy section Gas Metal Arc Welding (GMAW) usually requires special edge preparation and several passes. One alternative for increased performance is Laser Arc Hybrid Welding (LAHW). For very thick sheets however, imperfections like root drops or solidification cracks can occur. In this study, other techniques are also studied, including multi-pass filling of deep gaps with wire deposition. A laser is then used to melt the filler and base material. The hot- and cold wire laser welding processes are highly sensitive to wire-laser positioning, where controlled melting of the wire is essential. Apart from a comprehensive literature survey, preliminary experiments were also performed in order to find a novel method variant that can successfully fill deep and wide gaps. The method applied uses a defocused laser that generates the melt pool. A resistance heated wire is fed into the melt pool front in a leading position. This is similar to additive manufacturing techniques such as laser direct metal deposition with wire. A layer height of several millimeters can be achieved and rather low laser power can be chosen. The preliminary experiments were observed using high speed imaging and briefly evaluated by visual examination of the resulting beads. Using a defocused laser beam turned out to have two major advantages; 1. It adds heat to the melt pool in a manner that properly fuses the bottom and walls of the base material. 2. It counteracts difficulties due to an irregularly oscillating filler wire. These early results show that this can be a promising technique for joining thick steels with wide gaps.

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.

Electronic structure of layered quaternary chalcogenide materials for band-gap engineering: The example of Cs2MIIM3IVQ8

NASA Astrophysics Data System (ADS)

Besse, Rafael; Sabino, Fernando P.; Da Silva, Juarez L. F.

2016-04-01

Quaternary chalcogenide materials offer a wide variety of chemical and physical properties, and hence, those compounds have been widely studied for several technological applications. Recently, experimental studies have found that the chalcogenide Cs2MIIM3IVQ8 family (MII = Mg , Zn , Cd , Hg , MIV = Ge , Sn and Q = S , Se , Te ), which includes 24 compounds, yields a wide range of band gaps, namely, from 1.07 to 3.4 eV, and hence, they have attracted great interest. To obtain an improved atomistic understanding of the role of the cations and anions on the physical properties, we performed a first-principles investigation of the 24 Cs2MIIM3IVQ8 compounds employing density functional theory within semilocal and hybrid exchange-correlation energy functionals and the addition of van der Waals corrections to improve the description of the weakly interacting layers. Our lattice parameters are in good agreement with the available experimental data (i.e., 11 compounds), and the equilibrium volume increases linearly by increasing the atomic number of the chalcogen, which can be explained by the increased atomic radius of the chalcogen atoms from S to Te . We found that van der Waals corrections play a crucial role in the lattice parameter in the stacking direction of the Cs2MIIM3IVQ8 layers, while the binding energy per unit area has similar magnitude as obtained for different layered materials. We obtained that the band gaps follow a linear relation as a function of the unit cell volume, which can be explained by the atomic size of the chalcogen atom and the relative position of the Q p states within the band structure. The fundamental and optical band gaps differ by less than 0.1 eV. The band gaps obtained with the hybrid functional are in good agreement with the available experimental data. Furthermore, we found from the Bader analysis, that the Coulomb interations among the cations and anions play a crucial role on the energetic properties.

Half-Metallic Ferromagnetism and Stability of Transition Metal Pnictides and Chalcogenides

NASA Astrophysics Data System (ADS)

Liu, Bang-Gui

It is highly desirable to explore robust half-metallic ferromagnetic materials compatible with important semiconductors for spintronic applications. A state-of-the-art full potential augmented plane wave method within the densityfunctional theory is reliable enough for this purpose. In this chapter we review theoretical research on half-metallic ferromagnetism and structural stability of transition metal pnictides and chalcogenides. We show that some zincblende transition metal pnictides are half-metallic and the half-metallic gap can be fairly wide, which is consistent with experiment. Systematic calculations reveal that zincblende phases of CrTe, CrSe, and VTe are excellent half-metallic ferromagnets. These three materials have wide half-metallic gaps, are low in total energy with respect to the corresponding ground-state phases, and, importantly, are structurally stable. Halfmetallic ferromagnetism is also found in wurtzite transition metal pnictides and chalcogenides and in transition-metal doped semiconductors as well as deformed structures. Some of these half-metallic materials could be grown epitaxially in the form of ultrathin .lms or layers suitable for real spintronic applications.

Density Functional Theory and Beyond for Band-Gap Screening: Performance for Transition-Metal Oxides and Dichalcogenides.

PubMed

Li, Wenqing; Walther, Christian F J; Kuc, Agnieszka; Heine, Thomas

2013-07-09

The performance of a wide variety of commonly used density functionals, as well as two screened hybrid functionals (HSE06 and TB-mBJ), on predicting electronic structures of a large class of en vogue materials, such as metal oxides, chalcogenides, and nitrides, is discussed in terms of band gaps, band structures, and projected electronic densities of states. Contrary to GGA, hybrid functionals and GGA+U, both HSE06 and TB-mBJ are able to predict band gaps with an appreciable accuracy of 25% and thus allow the screening of various classes of transition-metal-based compounds, i.e., mixed or doped materials, at modest computational cost. The calculated electronic structures are largely unaffected by the choice of basis functions and software implementation, however, might be subject to the treatment of the core electrons.

Structural studies of n-type nc-Si-QD thin films for nc-Si solar cells

NASA Astrophysics Data System (ADS)

Das, Debajyoti; Kar, Debjit

2017-12-01

A wide optical gap nanocrystalline silicon (nc-Si) dielectric material is a basic requirement at the n-type window layer of nc-Si solar cells in thin film n-i-p structure on glass substrates. Taking advantage of the high atomic-H density inherent to the planar inductively coupled low-pressure (SiH4 + CH4)-plasma, development of an analogous material in P-doped nc-Si-QD/a-SiC:H network has been tried. Incorporation of C in the Si-network extracted from the CH4 widens the optical band gap; however, at enhanced PH3-dilution of the plasma spontaneous miniaturization of the nc-Si-QDs below the dimension of Bohr radius (∼4.5 nm) further enhances the band gap by virtue of the quantum size effect. At increased flow rate of PH3, dopant induced continuous amorphization of the intrinsic crystalline network is counterbalanced by the further crystallization promoted by the supplementary atomic-H extracted from PH3 (1% in H2) in the plasma, eventually holding a moderately high degree of crystallinity. The n-type wide band gap (∼1.93 eV) window layer with nc-Si-QDs in adequate volume fraction (∼52%) could furthermore be instrumental as an effective seed layer for advancing sequential crystallization in the i-layer of nc-Si solar cells with n-i-p structure in superstrate configuration.

Weak Van der Waals Stacking, Wide-Range Band Gap, and Raman Study on Ultrathin Layers of Metal Phosphorus Trichalcogenides.

PubMed

Du, Ke-zhao; Wang, Xing-zhi; Liu, Yang; Hu, Peng; Utama, M Iqbal Bakti; Gan, Chee Kwan; Xiong, Qihua; Kloc, Christian

2016-02-23

2D semiconducting metal phosphorus trichalcogenides, particularly the bulk crystals of MPS3 (M = Fe, Mn, Ni, Cd and Zn) sulfides and MPSe3 (M = Fe and Mn) selenides, have been synthesized, crystallized and exfoliated into monolayers. The Raman spectra of monolayer FePS3 and 3-layer FePSe3 show the strong intralayer vibrations and structural stability of the atomically thin layers under ambient condition. The band gaps can be adjusted by element choices in the range of 1.3-3.5 eV. The wide-range band gaps suggest their optoelectronic applications in a broad wavelength range. The calculated cleavage energies of MPS3 are smaller than that of graphite. Therefore, the monolayers used for building of heterostructures by van der Waals stacking could be considered as the candidates for artificial 2D materials with unusual ferroelectric and magnetic properties.

Tutorial: Junction spectroscopy techniques and deep-level defects in semiconductors

NASA Astrophysics Data System (ADS)

Peaker, A. R.; Markevich, V. P.; Coutinho, J.

2018-04-01

The term junction spectroscopy embraces a wide range of techniques used to explore the properties of semiconductor materials and semiconductor devices. In this tutorial review, we describe the most widely used junction spectroscopy approaches for characterizing deep-level defects in semiconductors and present some of the early work on which the principles of today's methodology are based. We outline ab-initio calculations of defect properties and give examples of how density functional theory in conjunction with formation energy and marker methods can be used to guide the interpretation of experimental results. We review recombination, generation, and trapping of charge carriers associated with defects. We consider thermally driven emission and capture and describe the techniques of Deep Level Transient Spectroscopy (DLTS), high resolution Laplace DLTS, admittance spectroscopy, and scanning DLTS. For the study of minority carrier related processes and wide gap materials, we consider Minority Carrier Transient Spectroscopy (MCTS), Optical DLTS, and deep level optical transient spectroscopy together with some of their many variants. Capacitance, current, and conductance measurements enable carrier exchange processes associated with the defects to be detected. We explain how these methods are used in order to understand the behaviour of point defects and the determination of charge states and negative-U (Hubbard correlation energy) behaviour. We provide, or reference, examples from a wide range of materials including Si, SiGe, GaAs, GaP, GaN, InGaN, InAlN, and ZnO.

Hydrogenated arsenenes as planar magnet and Dirac material

NASA Astrophysics Data System (ADS)

Zhang, Shengli; Hu, Yonghong; Hu, Ziyu; Cai, Bo; Zeng, Haibo

2015-07-01

Arsenene and antimonene are predicted to have 2.49 and 2.28 eV band gaps, which have aroused intense interest in the two-dimensional (2D) semiconductors for nanoelectronic and optoelectronic devices. Here, the hydrogenated arsenenes are reported to be planar magnet and 2D Dirac materials based on comprehensive first-principles calculations. The semi-hydrogenated (SH) arsenene is found to be a quasi-planar magnet, while the fully hydrogenated (FH) arsenene is a planar Dirac material. The buckling height of pristine arsenene is greatly decreased by the hydrogenation, resulting in a planar and relatively low-mass-density sheet. The electronic structures of arsenene are also evidently altered after hydrogenating from wide-band-gap semiconductor to metallic material for SH arsenene, and then to Dirac material for FH arsenene. The SH arsenene has an obvious magnetism, mainly contributed by the p orbital of the unsaturated As atom. Such magnetic and Dirac materials modified by hydrogenation of arsenene may have potential applications in future optoelectronic and spintronic devices.

First principles investigation of GaNbO{sub 4} as a photocatalytic material

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

Sharma, Neelam, E-mail: sneelam@issc.unipune.ac.in; Verma, Mukta; Shah, Vaishali

We have performed first principles density functional total energy calculations on pure and doped GaNbO{sub 4} to investigate its applicability as a photo catalyst. Pure GaNbO{sub 4} is an indirect, wide band gap semiconductor similar to the widely investigated TiO{sub 2} which is known to be a photo catalyst in UV light [K. Yang et. al. Chem. Mater. 20, 6528 (2008)]. S atom doping of TiO{sub 2} reduces the band gap [F. Tian et. al. J. Phys. Chem. B 110, 17866 (2006)], and increases its efficiency in the visible light range. It has been experimentally reported that S doping ofmore » GaNbO{sub 4} at the O site, decreases its photo catalytic efficiency. Our band structure calculations show that both pure and doped GaNbO{sub 4} have indirect band gaps and S atom doping reduces the band gap in agreement with experiments. The decrease in the band gap is due to the lowering of the conduction band minimum towards the Fermi level. An unequal reduction in the band gap was observed at the four inequivalent O sites chosen for S doping. This suggests that the photo catalytic activity varies with the dopant site.« less

Band Structure Engineering of Cs2AgBiBr6 Perovskite through Order-Disordered Transition: A First-Principle Study.

PubMed

Yang, Jingxiu; Zhang, Peng; Wei, Su-Huai

2018-01-04

Cs 2 AgBiBr 6 was proposed as one of the inorganic, stable, and nontoxic replacements of the methylammonium lead halides (CH 3 NH 3 PbI 3 , which is currently considered as one of the most promising light-harvesting material for solar cells). However, the wide indirect band gap of Cs 2 AgBiBr 6 suggests that its application in photovoltaics is limited. Using the first-principle calculation, we show that by controlling the ordering parameter at the mixed sublattice, the band gap of Cs 2 AgBiBr 6 can vary continuously from a wide indirect band gap of 1.93 eV for the fully ordered double-perovskite structure to a small pseudodirect band gap of 0.44 eV for the fully random alloy. Therefore, one can achieve better light absorption simply by controlling the growth temperature and thus the ordering parameters and band gaps. We also show that controlled doping in Cs 2 AgBiBr 6 can change the energy difference between ordered and disordered Cs 2 AgBiBr 6 , thus providing further control of the ordering parameters and the band gaps. Our study, therefore, provides a novel approach to carry out band structure engineering in the mixed perovskites for optoelectronic applications.

CdZnO coated film: A material for photovoltaic applications

NASA Astrophysics Data System (ADS)

Zargar, R. A.; Bhat, M. A.; Reshi, H. A.; Khan, S. D.

2018-06-01

The present study reports structural and optical parameters of wide band gap oxide thick film prepared by screen-printing followed by sintering route. Characterization of the samples was carried out with UV-spectroscopy, XRD, SEM, and Photoluminous study. The XRD and SEM studies reveal that the film deposited is polycrystalline, double phase, and porous with unsymmetrical grain distributions. Optical diffused reflection spectroscopy and Pl measurements give optical band gap of 2.87 eV and near band edge emission at 430 nm.

Optically initiated silicon carbide high voltage switch

DOEpatents

Caporaso, George J [Livermore, CA; Sampayan, Stephen E [Manteca, CA; Sullivan, James S [Livermore, CA; Sanders,; David, M [Livermore, CA

2011-02-22

An improved photoconductive switch having a SiC or other wide band gap substrate material, such as GaAs and field-grading liners composed of preferably SiN formed on the substrate adjacent the electrode perimeters or adjacent the substrate perimeters for grading the electric fields.

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

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

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

2011-11-01

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

BaSn 2 : A wide-gap strong topological insulator

DOE PAGES

Young, Steve M.; Manni, S.; Shao, Junping; ...

2017-02-15

BaSn 2 has been shown to form as layers of buckled stanene intercalated by barium ions. However, despite an apparently straightforward synthesis and significant interest in stanene as a topological material, BaSn 2 has been left largely unexplored, and has only recently been recognized as a potential topological insulator. Belonging to neither the lead nor bismuth chalcogenide families, it would represent a unique manifestation of the topological insulating phase. Here in this paper, we present a detailed investigation of BaSn 2, using both ab initio and experimental methods. First-principles calculations demonstrate that this overlooked material is indeed a strong, wide-gapmore » topological insulator with a bulk band gap of 200 meV. We characterize the surface state dependence on termination chemistry, providing guidance for experimental efforts to measure and manipulate its topological properties. Additionally, through ab initio modeling and synthesis experiments, we explore the stability and accessibility of this phase, revealing a complicated phase diagram that indicates a challenging path to obtaining single crystals.« less

Hierarchical active factors to band gap and nonlinear optical response in Ag-containing quaternary-chalcogenide compounds

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

Huang, Jun-ben; Xinjiang Key Laboratory of Electronic Information Material and Devices, Xinjiang Technical Institute of Physics & Chemistry, Chinese Academy of Sciences, 40-1 South Beijing Road, Urumqi 830011; Mamat, Mamatrishat, E-mail: mmtrxt@xju.edu.cn

In this research work, Ag-containing quaternary-chalcogenide compounds KAg{sub 2}TS{sub 4} (T=P, Sb) (I-II) and RbAg{sub 2}SbS{sub 4} (III) have been studied by means of Density Functional Theory as potential IR nonlinear optical materials. The origin of wide band gap, different optical anisotropy and large SHG response is explained via a combination of density of states, electronic density difference and bond population analysis. It is indicated that the different covalent interaction behavior of P-S and Sb-S bonds dominates the band gap and birefringence. Specifically, the Ag-containing chalcogenide compound KAg{sub 2}PS{sub 4} possesses wide band gap and SHG response comparable with thatmore » of AgGaS{sub 2}. By exploring the origin of the band gap and NLO response for compounds KAg{sub 2}TS{sub 4} (T=P, Sb), we found the determination factor to the properties is different, especially the roles of Ag-d orbitals and bonding behavior of P-S or Sb-S. Thus, the compounds KAg{sub 2}TS{sub 4} (T=P, Sb) and RbAg{sub 2}SbS{sub 4} can be used in infrared (IR) region. - Graphical abstract: Metal thiophosphates RbPbPS{sub 4} and KSbP{sub 2}S{sub 6} have a similar band gap with KAg{sub 2}PS{sub 4}. However, based on first principles calculated results it shown that KAg{sub 2}PS{sub 4} possesses wide band gap (3.02 eV) and relatively large SHG response. Display Omitted.« less

Switching of the electrical conductivity of plasticized PVC films under uniaxial pressure

NASA Astrophysics Data System (ADS)

Vlasov, D. V.; Apresyan, L. A.; Vlasova, T. V.; Kryshtob, V. I.

2011-11-01

The jumplike switching of the electrical conductivity in wide-band-gap polymer (antistatic plasticized polyvinylchloride) films under uniaxial pressure is studied. In various plasticized PVC materials, the uniaxial pressure inducing a conductivity jump by four orders of magnitude or higher changes from several to several hundreds of bars, and this effect is retained at a film thickness of several hundred microns, which is two orders of magnitude larger than the critical film thicknesses known for other wide-band-gap polymers. In addition to the earlier interpretation of the conductivity anomalies in plasticized PVC, we proposed a phenomenological electron-molecular dynamic nanotrap model, in which local charge transfer is provided by mobile molecule segments in a plasticized polymer.

Wide-bandgap epitaxial heterojunction windows for silicon solar cells

NASA Technical Reports Server (NTRS)

Landis, Geoffrey A.; Loferski, Joseph J.; Beaulieu, Roland; Sekula-Moise, Patricia A.; Vernon, Stanley M.

1990-01-01

It is shown that the efficiency of a solar cell can be improved if minority carriers are confined by use of a wide-bandgap heterojunction window. For silicon (lattice constant a = 5.43 A), nearly lattice-matched wide-bandgap materials are ZnS (a = 5.41 A) and GaP (a = 5.45 A). Isotype n-n heterojuntions of both ZnS/Si and GaP/Si were grown on silicon n-p homojunction solar cells. Successful deposition processes used were metalorganic chemical vapor deposition (MO-CVD) for GaP and ZnS, and vacuum evaporation of ZnS. Planar (100) and (111) and texture-etched - (111)-faceted - surfaces were used. A decrease in minority-carrier surface recombination compared to a bare surface was seen from increased short-wavelength spectral response, increased open-circuit voltage, and reduced dark saturation current, with no degradation of the minority carrier diffusion length.

High-etch-rate bottom-antireflective coating and gap-fill materials using dextrin derivatives in via first dual-Damascene lithography process

NASA Astrophysics Data System (ADS)

Takei, Satoshi; Sakaida, Yasushi; Shinjo, Tetsuya; Hashimoto, Keisuke; Nakajima, Yasuyuki

2008-03-01

The present paper describes a novel class of bottom antireflective coating (BARC) and gap fill materials using dextrin derivatives. The general trend of interconnect fabrication for such a high performance LSI is to apply cupper (Cu)/ low-dielectric-constant (low-k) interconnect to reduce RC delay. A via-first dual damascene process is one of the most promising processes to fabricate Cu/ low-k interconnect due to its wide miss-alignment margin. The sacrificial materials containing dextrin derivatives under resist for lithography were developed in via-first dual damascene process. The dextrin derivatives in this study was obtained by the esterification of the hydroxyl groups of dextrin resulting in improved solubility in the resist solvents such as propylene glycol monomethylether, propylene glycol monomethylether acetate, and ethyl lactate due to avoid the issue of defects that were caused by incompatability. The etch rate of our developed BARC and gap fill materials using dextrin derivatives was more than two times faster than one of the ArF resists evaluated in a CF4 gas condition using reactive ion etching. The improved etch performance was also verified by comparison with poly(hydroxystyrene), acrylate-type materials and latest low-k materials as a reference. In addition to superior etch performance, these materials showed good resist profiles and via filling performance without voids in via holes.

Fusing Benzo[c][1,2,5]oxadiazole Unit with Thiophene for Constructing Wide-bandgap High-performance IDT-based Polymer Solar Cell Donor Material.

PubMed

Song, Xin; Fan, Meijie; Zhang, Kaili; Ding, Dakang; Chen, Weiye; Li, Yonghai; Yu, Liangmin; Sun, Mingliang; Yang, Renqiang

2018-04-01

Benzo[c][1,2,5]oxadiazole (BO) moiety is a strong electron-withdrawing unit compared to benzo[c][1,2,5]thiadiazole (BT). It is usually introduced as an acceptor to construct narrow band-gap donor-acceptor (D-A) materials. Herein, the π-extended conjugated moiety dithieno[3',2':3,4″;2,3″:5,6]benzo[1,2-c][1,2,5]oxadiazole (BOT) was adopted as the acceptor moiety to design D-A polymers. Considering the more extended π-conjugated molecular system of BOT compared to the BO unit, a narrower optical band-gap is expected for BOT-based IDT polymer (PIDT-BOT). Unexpectedly, the UV-vis absorption spectra of PIDT-BOT films display a great hypochromatic shift of about 60 nm compared to a BO-based analog (PIDT-BO). The optical band-gaps of the materials are broadened from 1.63 eV (PIDT-BO) to 2.00 eV (PIDT-BOT) accordingly. Although the range of external quantum efficiency (EQE) of PIDT-BOT-based polymer solar cell (PSC) devices is not as wide as for PIDT-BO-based devices, the EQE response intensities of the PIDT-BOT based device are evidently high. As a result, PSC devices based on PIDT-BOT reveal the best power conversion efficiency at 6.08%. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Linear Scaling of the Exciton Binding Energy versus the Band Gap of Two-Dimensional Materials

NASA Astrophysics Data System (ADS)

Choi, Jin-Ho; Cui, Ping; Lan, Haiping; Zhang, Zhenyu

2015-08-01

The exciton is one of the most crucial physical entities in the performance of optoelectronic and photonic devices, and widely varying exciton binding energies have been reported in different classes of materials. Using first-principles calculations within the G W -Bethe-Salpeter equation approach, here we investigate the excitonic properties of two recently discovered layered materials: phosphorene and graphene fluoride. We first confirm large exciton binding energies of, respectively, 0.85 and 2.03 eV in these systems. Next, by comparing these systems with several other representative two-dimensional materials, we discover a striking linear relationship between the exciton binding energy and the band gap and interpret the existence of the linear scaling law within a simple hydrogenic picture. The broad applicability of this novel scaling law is further demonstrated by using strained graphene fluoride. These findings are expected to stimulate related studies in higher and lower dimensions, potentially resulting in a deeper understanding of excitonic effects in materials of all dimensionalities.

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

Zhang, Shengli; Cai, Bo; Zeng, Haibo, E-mail: Huziyu@csrc.ac.cn, E-mail: zeng.haibo@njust.edu.cn

Arsenene and antimonene are predicted to have 2.49 and 2.28 eV band gaps, which have aroused intense interest in the two-dimensional (2D) semiconductors for nanoelectronic and optoelectronic devices. Here, the hydrogenated arsenenes are reported to be planar magnet and 2D Dirac materials based on comprehensive first-principles calculations. The semi-hydrogenated (SH) arsenene is found to be a quasi-planar magnet, while the fully hydrogenated (FH) arsenene is a planar Dirac material. The buckling height of pristine arsenene is greatly decreased by the hydrogenation, resulting in a planar and relatively low-mass-density sheet. The electronic structures of arsenene are also evidently altered after hydrogenating frommore » wide-band-gap semiconductor to metallic material for SH arsenene, and then to Dirac material for FH arsenene. The SH arsenene has an obvious magnetism, mainly contributed by the p orbital of the unsaturated As atom. Such magnetic and Dirac materials modified by hydrogenation of arsenene may have potential applications in future optoelectronic and spintronic devices.« less

Daphnis Up Close

NASA Image and Video Library

2017-01-18

The wavemaker moon, Daphnis, is featured in this view, taken as NASA's Cassini spacecraft made one of its ring-grazing passes over the outer edges of Saturn's rings on Jan. 16, 2017. This is the closest view of the small moon obtained yet. Daphnis (5 miles or 8 kilometers across) orbits within the 42-kilometer (26-mile) wide Keeler Gap. Cassini's viewing angle causes the gap to appear narrower than it actually is, due to foreshortening. The little moon's gravity raises waves in the edges of the gap in both the horizontal and vertical directions. Cassini was able to observe the vertical structures in 2009, around the time of Saturn's equinox (see PIA11654). Like a couple of Saturn's other small ring moons, Atlas and Pan, Daphnis appears to have a narrow ridge around its equator and a fairly smooth mantle of material on its surface -- likely an accumulation of fine particles from the rings. A few craters are obvious at this resolution. An additional ridge can be seen further north that runs parallel to the equatorial band. Fine details in the rings are also on display in this image. In particular, a grainy texture is seen in several wide lanes which hints at structures where particles are clumping together. In comparison to the otherwise sharp edges of the Keeler Gap, the wave peak in the gap edge at left has a softened appearance. This is possibly due to the movement of fine ring particles being spread out into the gap following Daphnis' last close approach to that edge on a previous orbit. A faint, narrow tendril of ring material follows just behind Daphnis (to its left). This may have resulted from a moment when Daphnis drew a packet of material out of the ring, and now that packet is spreading itself out. The image was taken in visible (green) light with the Cassini spacecraft narrow-angle camera. The view was acquired at a distance of approximately 17,000 miles (28,000 kilometers) from Daphnis and at a Sun-Daphnis-spacecraft, or phase, angle of 71 degrees. Image scale is 551 feet (168 meters) per pixel. http://photojournal.jpl.nasa.gov/catalog/PIA21056

Isotropic band gaps and freeform waveguides observed in hyperuniform disordered photonic solids

PubMed Central

Man, Weining; Florescu, Marian; Williamson, Eric Paul; He, Yingquan; Hashemizad, Seyed Reza; Leung, Brian Y. C.; Liner, Devin Robert; Torquato, Salvatore; Chaikin, Paul M.; Steinhardt, Paul J.

2013-01-01

Recently, disordered photonic media and random textured surfaces have attracted increasing attention as strong light diffusers with broadband and wide-angle properties. We report the experimental realization of an isotropic complete photonic band gap (PBG) in a 2D disordered dielectric structure. This structure is designed by a constrained optimization method, which combines advantages of both isotropy due to disorder and controlled scattering properties due to low-density fluctuations (hyperuniformity) and uniform local topology. Our experiments use a modular design composed of Al2O3 walls and cylinders arranged in a hyperuniform disordered network. We observe a complete PBG in the microwave region, in good agreement with theoretical simulations, and show that the intrinsic isotropy of this unique class of PBG materials enables remarkable design freedom, including the realization of waveguides with arbitrary bending angles impossible in photonic crystals. This experimental verification of a complete PBG and realization of functional defects in this unique class of materials demonstrate their potential as building blocks for precise manipulation of photons in planar optical microcircuits and has implications for disordered acoustic and electronic band gap materials. PMID:24043795

Free surfaces recast superconductivity in few-monolayer MgB2: Combined first-principles and ARPES demonstration.

PubMed

Bekaert, J; Bignardi, L; Aperis, A; van Abswoude, P; Mattevi, C; Gorovikov, S; Petaccia, L; Goldoni, A; Partoens, B; Oppeneer, P M; Peeters, F M; Milošević, M V; Rudolf, P; Cepek, C

2017-10-31

Two-dimensional materials are known to harbour properties very different from those of their bulk counterparts. Recent years have seen the rise of atomically thin superconductors, with a caveat that superconductivity is strongly depleted unless enhanced by specific substrates, intercalants or adatoms. Surprisingly, the role in superconductivity of electronic states originating from simple free surfaces of two-dimensional materials has remained elusive to date. Here, based on first-principles calculations, anisotropic Eliashberg theory, and angle-resolved photoemission spectroscopy (ARPES), we show that surface states in few-monolayer MgB 2 make a major contribution to the superconducting gap spectrum and density of states, clearly distinct from the widely known, bulk-like σ- and π-gaps. As a proof of principle, we predict and measure the gap opening on the magnesium-based surface band up to a critical temperature as high as ~30 K for merely six monolayers thick MgB 2 . These findings establish free surfaces as an unavoidable ingredient in understanding and further tailoring of superconductivity in atomically thin materials.

Mechanics of Fluid-Filled Interstitial Gaps. I. Modeling Gaps in a Compact Tissue.

PubMed

Parent, Serge E; Barua, Debanjan; Winklbauer, Rudolf

2017-08-22

Fluid-filled interstitial gaps are a common feature of compact tissues held together by cell-cell adhesion. Although such gaps can in principle be the result of weak, incomplete cell attachment, adhesion is usually too strong for this to occur. Using a mechanical model of tissue cohesion, we show that, instead, a combination of local prevention of cell adhesion at three-cell junctions by fluidlike extracellular material and a reduction of cortical tension at the gap surface are sufficient to generate stable gaps. The size and shape of these interstitial gaps depends on the mechanical tensions between cells and at gap surfaces, and on the difference between intracellular and interstitial pressures that is related to the volume of the interstitial fluid. As a consequence of the dependence on tension/tension ratios, the presence of gaps does not depend on the absolute strength of cell adhesion, and similar gaps are predicted to occur in tissues of widely differing cohesion. Tissue mechanical parameters can also vary within and between cells of a given tissue, generating asymmetrical gaps. Within limits, these can be approximated by symmetrical gaps. Copyright © 2017 Biophysical Society. Published by Elsevier Inc. All rights reserved.

Growth of amorphous and epitaxial ZnSiP 2–Si alloys on Si

DOE PAGES

Martinez, Aaron D.; Miller, Elisa M.; Norman, Andrew G.; ...

2018-01-30

ZnSiP 2is a wide band gap material lattice matched with Si, with potential for Si-based optoelectronics. Here, amorphous ZnSiP 2–Si alloys are grown with tunable composition. Films with Si-rich compositions can be crystallized into epitaxial films.

Optically-initiated silicon carbide high voltage switch with contoured-profile electrode interfaces

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

Sullivan, James S.; Hawkins, Steven A.

An improved photoconductive switch having a SiC or other wide band gap substrate material with opposing contoured profile cavities which have a contoured profile selected from one of Rogowski, Bruce, Chang, Harrison, and Ernst profiles, and two electrodes with matching contoured-profile convex interface surfaces.

The Dynamics and Implications of Gap Clearing via Planets in Planetesimal (Debris) Disks

NASA Astrophysics Data System (ADS)

Morrison, Sarah Jane

Exoplanets and debris disks are examples of solar systems other than our own. As the dusty reservoirs of colliding planetesimals, debris disks provide indicators of planetary system evolution on orbital distance scales beyond those probed by the most prolific exoplanet detection methods, and on timescales 10 r to 10 Gyr. The Solar System possesses both planets and small bodies, and through studying the gravitational interactions between both, we gain insight into the Solar System's past. As we enter the era of resolved observations of debris disks residing around other stars, I add to our theoretical understanding of the dynamical interactions between debris, planets, and combinations thereof. I quantify how single planets clear material in their vicinity and how long this process takes for the entire planetary mass regime. I use these relationships to assess the lowest mass planet that could clear a gap in observed debris disks over the system's lifetime. In the distant outer reaches of gaps in young debris systems, this minimum planet mass can exceed Neptune's. To complement the discoveries of wide-orbit, massive, exoplanets by direct imaging surveys, I assess the dynamical stability of high mass multi-planet systems to estimate how many high mass planets could be packed into young, gapped debris disks. I compare these expectations to the planet detection rates of direct imaging surveys and find that high mass planets are not the primary culprits for forming gaps in young debris disk systems. As an alternative model for forming gaps in planetesimal disks with planets, I assess the efficacy of creating gaps with divergently migrating pairs of planets. I find that migrating planets could produce observed gaps and elude detection. Moreover, the inferred planet masses when neglecting migration for such gaps could be expected to be observable by direct imaging surveys for young, nearby systems. Wide gaps in young systems would likely still require more than two planets even with plantesimal-driven migration. These efforts begin to probe the types of potential planets carving gaps in disks of different evolutionary stages and at wide orbit separations on scales similar to our outer Solar System.

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

Ultrafast band-gap oscillations in iron pyrite

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

Kolb, B; Kolpak, AM

2013-12-20

With its combination of favorable band gap, high absorption coefficient, material abundance, and low cost, iron pyrite, FeS2, has received a great deal of attention over the past decades as a promising material for photovoltaic applications such as solar cells and photoelectrochemical cells. Devices made from pyrite, however, exhibit open circuit voltages significantly lower than predicted, and despite a recent resurgence of interest in the material, there currently exists no widely accepted explanation for this disappointing behavior. In this paper, we show that phonons, which have been largely overlooked in previous efforts, may play a significant role. Using fully self-consistentmore » GW calculations, we demonstrate that a phonon mode related to the oscillation of the sulfur-sulfur bond distance in the pyrite structure is strongly coupled to the energy of the conduction-band minimum, leading to an ultrafast (approximate to 100 fs) oscillation in the band gap. Depending on the coherency of the phonons, we predict that this effect can cause changes of up to +/- 0.3 eV relative to the accepted FeS2 band gap at room temperature. Harnessing this effect via temperature or irradiation with infrared light could open up numerous possibilities for novel devices such as ultrafast switches and adaptive solar absorbers.« less

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.

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.

Tailoring of the partial magnonic gap in three-dimensional magnetoferritin-based magnonic crystals

NASA Astrophysics Data System (ADS)

Mamica, S.

2013-07-01

We investigate theoretically the use of magnetoferritin nanoparticles, self-assembled in the protein crystallization process, as the basis for the realization of 3D magnonic crystals in which the interparticle space is filled with a ferromagnetic material. Using the plane wave method we study the dependence of the width of the partial band gap and its central frequency on the total magnetic moment of the magnetoferritin core and the lattice constant of the magnetoferritin crystal. We show that by adjusting the combination of these two parameters the partial gap can be tailored in a wide frequency range and shifted to sub-terahertz frequencies. Moreover, the difference in the width of the partial gap for spin waves propagating in planes parallel and perpendicular to the external field allows for switching on and off the partial magnonic gap by changing the direction of the applied field.

Lack of quantum confinement in Ga2O3 nanolayers

NASA Astrophysics Data System (ADS)

Peelaers, Hartwin; Van de Walle, Chris G.

2017-08-01

β -Ga2Ox3 is a wide-band-gap semiconductor with promising applications in transparent electronics and in power devices. β -Ga2O3 has monoclinic crystal symmetry and does not display a layered structured characteristic of 2D materials in the bulk; nevertheless, monolayer-thin Ga2O3 layers can be created. We used first-principles techniques to investigate the structural and electronic properties of these nanolayers. Surprisingly, freestanding films do not exhibit any signs of quantum confinement and exhibit the same electronic structure as bulk material. A detailed examination reveals that this can be attributed to the presence of states that are strongly confined near the surface. When the Ga2O3 layers are embedded in a wider band-gap material such as Al2O3 , the expected effects of quantum confinement can be observed. The effective mass of electrons in all the nanolayers is small, indicating promising device applications.

Al{sub 4}SiC{sub 4} wurtzite crystal: Structural, optoelectronic, elastic, and piezoelectric properties

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

Pedesseau, L., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Even, J., E-mail: laurent.pedesseau@insa-rennes.fr, E-mail: jacky.even@insa-rennes.fr; Durand, O.

New experimental results supported by theoretical analyses are proposed for aluminum silicon carbide (Al{sub 4}SiC{sub 4}). A state of the art implementation of the density functional theory is used to analyze the experimental crystal structure, the Born charges, the elastic properties, and the piezoelectric properties. The Born charge tensor is correlated to the local bonding environment for each atom. The electronic band structure is computed including self-consistent many-body corrections. Al{sub 4}SiC{sub 4} material properties are compared to other wide band gap wurtzite materials. From a comparison between an ellipsometry study of the optical properties and theoretical results, we conclude thatmore » the Al{sub 4}SiC{sub 4} material has indirect and direct band gap energies of about 2.5 eV and 3.2 eV, respectively.« less

Engineering and Localization of Quantum Emitters in Large Hexagonal Boron Nitride Layers.

PubMed

Choi, Sumin; Tran, Toan Trong; Elbadawi, Christopher; Lobo, Charlene; Wang, Xuewen; Juodkazis, Saulius; Seniutinas, Gediminas; Toth, Milos; Aharonovich, Igor

2016-11-02

Hexagonal boron nitride is a wide-band-gap van der Waals material that has recently emerged as a promising platform for quantum photonics experiments. In this work, we study the formation and localization of narrowband quantum emitters in large flakes (up to tens of micrometers wide) of hexagonal boron nitride. The emitters can be activated in as-grown hexagonal boron nitride by electron irradiation or high-temperature annealing, and the emitter formation probability can be increased by ion implantation or focused laser irradiation of the as-grown material. Interestingly, we show that the emitters are always localized at the edges of the flakes, unlike most luminescent point defects in three-dimensional materials. Our results constitute an important step on the roadmap of deploying hexagonal boron nitride in nanophotonics applications.

Wide Band-Gap Semiconductors. 1991 Materials Research Society Symposium Proceedings

DTIC Science & Technology

1992-09-01

attention of many research groups bccause the instrumental simplicity and high growth rate (1,2). One of the basic problems with this technique, other than...solution with group 1a element as a dopant under controlled Zn vapor pressure. p-n junction diodes are also prepared by the Ga diffusion from Zn solution...stoichiometric composition catl be controlled by the application of the vapor pressure. Mat. Res. Soc. Symp. Proc. Vol. 242. 1992 Materials Research Society 180

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

[Ecological agriculture: future of Good Agriculture Practice of Chinese materia medica].

PubMed

Guo, Lan-ping; Zhou, Liang-yun; Mo, Ge; Wang, Sheng; Huang, Lu-qi

2015-09-01

Based on the ecological and economic problems in Good Agriculture Practice (GAP) of Chinese material medica, we introduced the origin, concept, features and operative technology of eco-agriculture worldwide, emphasizing its modes on different biological levels of landscape, ecosystem, community, population, individual and gene in China. And on this basis, we analyzed the background and current situation of eco-agriculture of Chinese materia medica, and proposed its development ideas and key tasks, including: (1) Analysis and planning of the production pattern of Chinese material medica national wide. (2) Typical features extraction of regional agriculture of Chinese materia medica. (3) Investigation of the interaction and its mechanism between typical Chinese materia medica in each region and the micro-ecology of rhizosphere soil. (4) Study on technology of eco-agriculture of Chinese materia medica. (5) Extraction and solidification of eco-agriculture modes of Chinese materia medica. (6) Study on the theory of eco-agriculture of Chinese materia medica. Also we pointed out that GAP and eco-agriculture of Chinese material medica are both different and relative, but they are not contradictory with their own features. It is an irresistible trend to promote eco-agriculture in the GAP of Chinese material medica and coordinate ecological and economic development.

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.

Design of defect spins in piezoelectric aluminum nitride for solid-state hybrid quantum technologies

DOE PAGES

Seo, Hosung; Govoni, Marco; Galli, Giulia

2016-02-15

Spin defects in wide-band gap semiconductors are promising systems for the realization of quantum bits, or qubits, in solid-state environments. To date, defect qubits have only been realized in materials with strong covalent bonds. Here, we introduce a strain-driven scheme to rationally design defect spins in functional ionic crystals, which may operate as potential qubits. In particular, using a combination of state-of-the-art ab-initio calculations based on hybrid density functional and many-body perturbation theory, we predicted that the negatively charged nitrogen vacancy center in piezoelectric aluminum nitride exhibits spin-triplet ground states under realistic uni- and bi-axial strain conditions; such states maymore » be harnessed for the realization of qubits. As a result, the strain-driven strategy adopted here can be readily extended to a wide range of point defects in other wide-band gap semiconductors, paving the way to controlling the spin properties of defects in ionic systems for potential spintronic technologies.« less

First-principles prediction of new photocatalyst materials with visible-light absorption and improved charge separation: surface modification of rutile TiO₂ with nanoclusters of MgO and Ga₂O₃.

PubMed

Nolan, Michael

2012-11-01

Titanium dioxide is an important and widely studied photocatalytic material, but to achieve photocatalytic activity under visible-light absorption, it needs to have a narrower band gap and reduced charge carrier recombination. First-principles simulations are presented in this paper to show that heterostructures of rutil TiO₂ modified with nanoclusters of MgO and Ga₂O₃ will be new photocatalytically active materials in the UV (MgO-TiO₂) and visible (Ga₂O₃-TiO₂) regions of the solar spectrum. In particular, our investigations of a model of the excited state of the heterostructures demonstrate that upon light excitation electrons and holes can be separated onto the TiO₂ surface and the metal oxide nanocluster, which will reduce charge recombination and improve photocatalytic activity. For MgO-modified TiO₂, no significant band gap change is predicted, but for Ga₂O₃-modified TiO₂ we predict a band gap change of up to 0.6 eV, which is sufficient to induce visible light absorption. Comparisons with unmodified TiO₂ and other TiO₂-based photocatalyst structures are presented.

The excitonic photoluminescence mechanism and lasing action in band-gap-tunable CdS(1-x)Se(x) nanostructures.

PubMed

Dai, Jun; Zhou, Pengxia; Lu, Junfeng; Zheng, Hongge; Guo, Jiyuan; Wang, Fang; Gu, Ning; Xu, Chunxiang

2016-01-14

Bandgap tunable semiconductor materials have wide application in integrated-optoelectronic and communication devices. The CdS1-xSex ternary semiconductor materials covering green-red bands have been reported previously, but their basic band-gap and optical properties crucial to the performance of the CdS1-xSex-based optoelectronic devices have not been deeply understood. In this paper, we theoretically simulated and discussed the feasibility of bandgap-tunable CdS1-xSex nanomaterials for designing wavelength tunable microlasers. Then we fabricated the CdS1-xSex nanobelts with their band gap ranging from 2.4 to 1.74 eV by adjusting the composition ratio x in the vapor-phase-transport growth process. The temperature-dependent photoluminescence and exciton-related optical constants of the CdS1-xSex nanobelts were carefully demonstrated. Finally, the wavelength-tunable Fabry-Perot lasing in CdS1-xSex nanobelts was obtained, and the Fabry-Perot lasing mechanism was numerically simulated by the FDTD method. The systematic results on the mechanism of the tunable band gap, exciton properties and lasing of the CdS1-xSex nanostructure help us deeply understand the intrinsic optical properties of this material, and will build a strong foundation for future application of green-red wavelength-tunable CdS1-xSex microlasers.

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.

IR Materials Producibility

DTIC Science & Technology

1994-02-01

LiNbO 3. Preliminary prediction of the defect densities in X = 0.17 LWIR Hgl.xZnxTe were made and compared to results in HgCdTe. We continued to...Preliminary prediction of the defect densities in z = 0.17 LWIR Hgl-,Zn:Te. * Continued development of a method to calculate the temperature de- pendence of... LWIR HgZnTe 4 3 WIDE-GAP I-VI COMPOUNDS (ZnSe AS PROTOTYPE) 6 4 NONLINEAR OPTICAL MATERIALS (LiNb0 3 AS THE PROTOTYPE) 9 5 WORK PLANNED 9 APPENDIX A

Zinc oxide wide band gap semiconductor for optoelectronic devices

NASA Astrophysics Data System (ADS)

Choopun, Supab

The main objective of this dissertation is to study the key aspects of ZnO-based materials for fabrication of wide band gap optoelectronic devices. ZnO has received attention due to its direct band gap, alloying and doping capabilities. It has similar properties to that of GaN, a material system that has become very important for the fabrication of blue light emitting diodes, laser diodes, detectors, etc. In this study, ZnO and related materials were grown in thin film form on c-plane sapphire substrates by pulsed laser deposition and then, these films were mainly studied in terms of their structural, optical and electrical properties. The studied key aspects include growth and optimization of device quality ZnO films, band gap tailoring of ZnO films by alloying, fabrication of quantum well structures, and impurity doping for n-type and p-type ZnO films. The growth and optimization of ZnO films have been studied as a function of substrate temperature and oxygen background pressure. By tuning the growth temperature and oxygen pressure during the initial and final stages of growth, it was possible to control desirable surface, interface chemistry structure, crystalline quality, and optoelectronic properties of the films while maintaining high quality epitaxy. Band gap tailoring has been studied by alloying of ZnO with MgO. MgZnO alloy films exhibit two phases, hexagonal and cubic, depending on the Mg concentration in the MgZnO lattice. The band gap energy of MgZnO alloys can be varied in a wide range from 3.3 eV to 4.0 eV for hexagonal structured films and 4.0 to 7.6 eV for cubic structured films. Studies both n-type as well as p-type doping and activation in ZnO films are reported. It was found that In-doped ZnO films with high optical transparency and high electrical conductivity can be grown at temperature below 300°C. P-type ZnO films have been studied by using a cationic-codoping method. Weak p-type conductivity in ZnO films was obtained from Cu and Al codoping. A hole concentration of 1.4 x 1015 cm-3 in all-cationic codoped ZnO film was realized for the first time. In addition, some novel technological applications of ZnO films have also been realized. ZnO film was used as a buffer layer for the growth of III--V nitrides. Moreover, the wider band gap of MgZnO alloy film was used to fabricate single quantum well heterostructures of MgZnO/ZnO/MgZnO. We have also studied the optical lasing effect in ZnO films. Finally, possible future studies and applications on ZnO and related alloys are discussed.

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

Resonantly enhanced multiple exciton generation through below-band-gap multi-photon absorption in perovskite nanocrystals.

PubMed

Manzi, Aurora; Tong, Yu; Feucht, Julius; Yao, En-Ping; Polavarapu, Lakshminarayana; Urban, Alexander S; Feldmann, Jochen

2018-04-17

Multi-photon absorption and multiple exciton generation represent two separate strategies for enhancing the conversion efficiency of light into usable electric power. Targeting below-band-gap and above-band-gap energies, respectively, to date these processes have only been demonstrated independently. Here we report the combined interaction of both nonlinear processes in CsPbBr 3 perovskite nanocrystals. We demonstrate nonlinear absorption over a wide range of below-band-gap excitation energies (0.5-0.8 E g ). Interestingly, we discover high-order absorption processes, deviating from the typical two-photon absorption, at specific energetic positions. These energies are associated with a strong enhancement of the photoluminescence intensity by up to 10 5 . The analysis of the corresponding energy levels reveals that the observed phenomena can be ascribed to the resonant creation of multiple excitons via the absorption of multiple below-band-gap photons. This effect may open new pathways for the efficient conversion of optical energy, potentially also in other semiconducting materials.

Colossal terahertz nonlinearity of tunneling van der Waals gap (Conference Presentation)

NASA Astrophysics Data System (ADS)

Bahk, Young-Mi; Kang, Bong Joo; Kim, Yong Seung; Kim, Joon-Yeon; Kim, Won Tae; Kim, Tae Yun; Kang, Taehee; Rhie, Ji Yeah; Han, Sanghoon; Park, Cheol-Hwan; Rotermund, Fabian; Kim, Dai-Sik

2016-09-01

We manufactured an array of three angstrom-wide, five millimeter-long van der Waals gaps of copper-graphene-copper composite, in which unprecedented nonlinearity was observed. To probe and manipulate van der Waals gaps with long wavelength electromagnetic waves such as terahertz waves, one is required to fabricate vertically oriented van der Waals gaps sandwiched between two metal planes with an infinite length in the sense of being much larger than any of the wavelengths used. By comparison with the simple vertical stacking of metal-graphene-metal structure, in our structure, background signals are completely blocked enabling all the light to squeeze through the gap without any strays. When the angstrom-sized van der Waals gaps are irradiated with intense terahertz pulses, the transient voltage across the gap reaches up to 5 V with saturation, sufficiently strong to deform the quantum barrier of angstrom gaps. The large transient potential difference across the gap facilitates electron tunneling through the quantum barrier, blocking terahertz waves completely. This negative feedback of electron tunneling leads to colossal nonlinear optical response, a 97% decrease in the normalized transmittance. Our technology for infinitely long van der Waals gaps can be utilized for other atomically thin materials than single layer graphene, enabling linear and nonlinear angstrom optics in a broad spectral range.

Bending Rigidity of 2D Silica

NASA Astrophysics Data System (ADS)

Büchner, C.; Eder, S. D.; Nesse, T.; Kuhness, D.; Schlexer, P.; Pacchioni, G.; Manson, J. R.; Heyde, M.; Holst, B.; Freund, H.-J.

2018-06-01

A chemically stable bilayers of SiO2 (2D silica) is a new, wide band gap 2D material. Up till now graphene has been the only 2D material where the bending rigidity has been measured. Here we present inelastic helium atom scattering data from 2D silica on Ru(0001) and extract the first bending rigidity, κ , measurements for a nonmonoatomic 2D material of definable thickness. We find a value of κ =8.8 eV ±0.5 eV which is of the same order of magnitude as theoretical values in the literature for freestanding crystalline 2D silica.

Photonic crystals, amorphous materials, and quasicrystals

PubMed Central

Edagawa, Keiichi

2014-01-01

Photonic crystals consist of artificial periodic structures of dielectrics, which have attracted much attention because of their wide range of potential applications in the field of optics. We may also fabricate artificial amorphous or quasicrystalline structures of dielectrics, i.e. photonic amorphous materials or photonic quasicrystals. So far, both theoretical and experimental studies have been conducted to reveal the characteristic features of their optical properties, as compared with those of conventional photonic crystals. In this article, we review these studies and discuss various aspects of photonic amorphous materials and photonic quasicrystals, including photonic band gap formation, light propagation properties, and characteristic photonic states. PMID:27877676

Photonic crystals, amorphous materials, and quasicrystals.

PubMed

Edagawa, Keiichi

2014-06-01

Photonic crystals consist of artificial periodic structures of dielectrics, which have attracted much attention because of their wide range of potential applications in the field of optics. We may also fabricate artificial amorphous or quasicrystalline structures of dielectrics, i.e. photonic amorphous materials or photonic quasicrystals. So far, both theoretical and experimental studies have been conducted to reveal the characteristic features of their optical properties, as compared with those of conventional photonic crystals. In this article, we review these studies and discuss various aspects of photonic amorphous materials and photonic quasicrystals, including photonic band gap formation, light propagation properties, and characteristic photonic states.

Final Technical Report

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

Li, Lian

2017-03-08

Our BES supported program integrates molecular beam epitaxy growth with in situ atomic scale imaging using scanning tunneling microscopy/spectroscopy and atomic force microscopy. Aided by density functional theory calculations, we explore enhanced functionalities emerging from the interplay of strain, proximity, and spin-orbit interactions in heterostructures of wide band gap semiconductors, graphene, and Dirac materials, focusing on three thrusts: 1) doping wide bandgap semiconductors and graphene; 2) graphene nanoribbons and graphene-semiconductor heterostructures; and 3) Dirac materials. Our findings and discoveries have led to the publication of one book chapter and twenty-three refereed journal articles, including several in high impact journals suchmore » as Nature Communications, Physical Review Letters, and Nano Letters. Highlights of each thrust are provided in the report.« less

Design of single-winding energy-storage reactors for dc-to-dc converters using air-gapped magnetic-core structures

NASA Technical Reports Server (NTRS)

Ohri, A. K.; Wilson, T. G.; Owen, H. A., Jr.

1977-01-01

A procedure is presented for designing air-gapped energy-storage reactors for nine different dc-to-dc converters resulting from combinations of three single-winding power stages for voltage stepup, current stepup and voltage stepup/current stepup and three controllers with control laws that impose constant-frequency, constant transistor on-time and constant transistor off-time operation. The analysis, based on the energy-transfer requirement of the reactor, leads to a simple relationship for the required minimum volume of the air gap. Determination of this minimum air gap volume then permits the selection of either an air gap or a cross-sectional core area. Having picked one parameter, the minimum value of the other immediately leads to selection of the physical magnetic structure. Other analytically derived equations are used to obtain values for the required turns, the inductance, and the maximum rms winding current. The design procedure is applicable to a wide range of magnetic material characteristics and physical configurations for the air-gapped magnetic structure.

Band gap engineering of BC2N for nanoelectronic applications

NASA Astrophysics Data System (ADS)

Lim, Wei Hong; Hamzah, Afiq; Ahmadi, Mohammad Taghi; Ismail, Razali

2017-12-01

The BC2N as an example of boron-carbon-nitride (BCN), has the analogous structure as the graphene and boron nitride. It is predicted to have controllable electronic properties. Therefore, the analytical study on the engineer-able band gap of the BC2N is carried out based on the schematic structure of BC2N. The Nearest Neighbour Tight Binding (NNTB) model is employed with the dispersion relation and the density of state (DOS) as the main band gap analysing parameter. The results show that the hopping integrals having the significant effect on the band gap, band structure and DOS of BC2N nanowire (BC2NNW) need to be taken into consideration. The presented model indicates consistent trends with the published computational results around the Dirac points with the extracted band gap of 0.12 eV. Also, it is distinguished that wide energy gap of boron nitride (BN) is successfully narrowed by this carbon doped material which assures the application of BC2N on the nanoelectronics and optoelectronics in the near future.

Wide bandgap OPV polymers based on pyridinonedithiophene unit with efficiency >5%

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

Schneider, Alexander M.; Lu, Luyao; Manley, Eric F.

2015-06-04

We report the properties of a new series of wide band gap photovoltaic polymers based on the N-alkyl 2-pyridone dithiophene (PDT) unit. These polymers are effective bulk heterojunction solar cell materials when blended with phenyl-C 71-butyric acid methyl ester (PC 71BM). They achieve power conversion efficiencies (up to 5.33%) high for polymers having such large bandgaps, ca. 2.0 eV (optical) and 2.5 eV (electrochemical). As a result, grazing incidence wide-angle X-ray scattering (GIWAXS) reveals strong correlations between π–π stacking distance and regularity, polymer backbone planarity, optical absorption maximum energy, and photovoltaic efficiency.

Luminescent zero-dimensional organic metal halide hybrids with near-unity quantum efficiency.

PubMed

Zhou, Chenkun; Lin, Haoran; Tian, Yu; Yuan, Zhao; Clark, Ronald; Chen, Banghao; van de Burgt, Lambertus J; Wang, Jamie C; Zhou, Yan; Hanson, Kenneth; Meisner, Quinton J; Neu, Jennifer; Besara, Tiglet; Siegrist, Theo; Lambers, Eric; Djurovich, Peter; Ma, Biwu

2018-01-21

Single crystalline zero-dimensional (0D) organic-inorganic hybrid materials with perfect host-guest structures have been developed as a new generation of highly efficient light emitters. Here we report a series of lead-free organic metal halide hybrids with a 0D structure, (C 4 N 2 H 14 X) 4 SnX 6 (X = Br, I) and (C 9 NH 20 ) 2 SbX 5 (X = Cl), in which the individual metal halide octahedra (SnX 6 4- ) and quadrangular pyramids (SbX 5 2- ) are completely isolated from each other and surrounded by the organic ligands C 4 N 2 H 14 X + and C 9 NH 20 + , respectively. The isolation of the photoactive metal halide species by the wide band gap organic ligands leads to no interaction or electronic band formation between the metal halide species, allowing the bulk materials to exhibit the intrinsic properties of the individual metal halide species. These 0D organic metal halide hybrids can also be considered as perfect host-guest systems, with the metal halide species periodically doped in the wide band gap matrix. Highly luminescent, strongly Stokes shifted broadband emissions with photoluminescence quantum efficiencies (PLQEs) of close to unity were realized, as a result of excited state structural reorganization of the individual metal halide species. Our discovery of highly luminescent single crystalline 0D organic-inorganic hybrid materials as perfect host-guest systems opens up a new paradigm in functional materials design.

Investigation of Optical and Electrical Properties of Wide Band Gap Materials

DTIC Science & Technology

1976-06-01

porous and heterogeneous. 22 IF 3. CRYSTAL GROWTH OF HgS A. Background fI’ Mercury sulfide is a wide bandgap semiconductor which is of considerable...I24 I 23 Mercury sulfide exists in two modifications, cinnabar (a-HgS) and metacinnabar (0-HgS). The a phase crystallizes in an unusual, dihedrally...5.817 ) at 26 °C, with Eg = -0.15 eV. An early technique, reported by Hamilton 31, on the synthesis of single crystals of the sulphides of Zn, Cd

Atomic species identification at the (101) anatase surface by simultaneous scanning tunnelling and atomic force microscopy

PubMed Central

Stetsovych, Oleksandr; Todorović, Milica; Shimizu, Tomoko K.; Moreno, César; Ryan, James William; León, Carmen Pérez; Sagisaka, Keisuke; Palomares, Emilio; Matolín, Vladimír; Fujita, Daisuke; Perez, Ruben; Custance, Oscar

2015-01-01

Anatase is a pivotal material in devices for energy-harvesting applications and catalysis. Methods for the accurate characterization of this reducible oxide at the atomic scale are critical in the exploration of outstanding properties for technological developments. Here we combine atomic force microscopy (AFM) and scanning tunnelling microscopy (STM), supported by first-principles calculations, for the simultaneous imaging and unambiguous identification of atomic species at the (101) anatase surface. We demonstrate that dynamic AFM-STM operation allows atomic resolution imaging within the material's band gap. Based on key distinguishing features extracted from calculations and experiments, we identify candidates for the most common surface defects. Our results pave the way for the understanding of surface processes, like adsorption of metal dopants and photoactive molecules, that are fundamental for the catalytic and photovoltaic applications of anatase, and demonstrate the potential of dynamic AFM-STM for the characterization of wide band gap materials. PMID:26118408

3-D phononic crystals with ultra-wide band gaps

PubMed Central

Lu, Yan; Yang, Yang; Guest, James K.; Srivastava, Ankit

2017-01-01

In this paper gradient based topology optimization (TO) is used to discover 3-D phononic structures that exhibit ultra-wide normalized all-angle all-mode band gaps. The challenging computational task of repeated 3-D phononic band-structure evaluations is accomplished by a combination of a fast mixed variational eigenvalue solver and distributed Graphic Processing Unit (GPU) parallel computations. The TO algorithm utilizes the material distribution-based approach and a gradient-based optimizer. The design sensitivity for the mixed variational eigenvalue problem is derived using the adjoint method and is implemented through highly efficient vectorization techniques. We present optimized results for two-material simple cubic (SC), body centered cubic (BCC), and face centered cubic (FCC) crystal structures and show that in each of these cases different initial designs converge to single inclusion network topologies within their corresponding primitive cells. The optimized results show that large phononic stop bands for bulk wave propagation can be achieved at lower than close packed spherical configurations leading to lighter unit cells. For tungsten carbide - epoxy crystals we identify all angle all mode normalized stop bands exceeding 100%, which is larger than what is possible with only spherical inclusions. PMID:28233812

Broadband nonlinear optical response in multi-layer black phosphorus: an emerging infrared and mid-infrared optical material.

PubMed

Lu, S B; Miao, L L; Guo, Z N; Qi, X; Zhao, C J; Zhang, H; Wen, S C; Tang, D Y; Fan, D Y

2015-05-04

Black phosphorous (BP), the most thermodynamically stable allotrope of phosphorus, is a high-mobility layered semiconductor with direct band-gap determined by the number of layers from 0.3 eV (bulk) to 2.0 eV (single layer). Therefore, BP is considered as a natural candidate for broadband optical applications, particularly in the infrared (IR) and mid-IR part of the spectrum. The strong light-matter interaction, narrow direct band-gap, and wide range of tunable optical response make BP as a promising nonlinear optical material, particularly with great potentials for infrared and mid-infrared opto-electronics. Herein, we experimentally verified its broadband and enhanced saturable absorption of multi-layer BP (with a thickness of ~10 nm) by wide-band Z-scan measurement technique, and anticipated that multi-layer BPs could be developed as another new type of two-dimensional saturable absorber with operation bandwidth ranging from the visible (400 nm) towards mid-IR (at least 1930 nm). Our results might suggest that ultra-thin multi-layer BP films could be potentially developed as broadband ultra-fast photonics devices, such as passive Q-switcher, mode-locker, optical switcher etc.

3-D phononic crystals with ultra-wide band gaps.

PubMed

Lu, Yan; Yang, Yang; Guest, James K; Srivastava, Ankit

2017-02-24

In this paper gradient based topology optimization (TO) is used to discover 3-D phononic structures that exhibit ultra-wide normalized all-angle all-mode band gaps. The challenging computational task of repeated 3-D phononic band-structure evaluations is accomplished by a combination of a fast mixed variational eigenvalue solver and distributed Graphic Processing Unit (GPU) parallel computations. The TO algorithm utilizes the material distribution-based approach and a gradient-based optimizer. The design sensitivity for the mixed variational eigenvalue problem is derived using the adjoint method and is implemented through highly efficient vectorization techniques. We present optimized results for two-material simple cubic (SC), body centered cubic (BCC), and face centered cubic (FCC) crystal structures and show that in each of these cases different initial designs converge to single inclusion network topologies within their corresponding primitive cells. The optimized results show that large phononic stop bands for bulk wave propagation can be achieved at lower than close packed spherical configurations leading to lighter unit cells. For tungsten carbide - epoxy crystals we identify all angle all mode normalized stop bands exceeding 100%, which is larger than what is possible with only spherical inclusions.

Largely Tunable Band Structures of Few-Layer InSe by Uniaxial Strain.

PubMed

Song, Chaoyu; Fan, Fengren; Xuan, Ningning; Huang, Shenyang; Zhang, Guowei; Wang, Chong; Sun, Zhengzong; Wu, Hua; Yan, Hugen

2018-01-31

Because of the strong quantum confinement effect, few-layer γ-InSe exhibits a layer-dependent band gap, spanning the visible and near infrared regions, and thus recently has been drawing tremendous attention. As a two-dimensional material, the mechanical flexibility provides an additional tuning knob for the electronic structures. Here, for the first time, we engineer the band structures of few-layer and bulk-like InSe by uniaxial tensile strain and observe a salient shift of photoluminescence peaks. The shift rate of the optical gap is approximately 90-100 meV per 1% strain for four- to eight-layer samples, which is much larger than that for the widely studied MoS 2 monolayer. Density functional theory calculations well reproduce the observed layer-dependent band gaps and the strain effect and reveal that the shift rate decreases with the increasing layer number for few-layer InSe. Our study demonstrates that InSe is a very versatile two-dimensional electronic and optoelectronic material, which is suitable for tunable light emitters, photodetectors, and other optoelectronic devices.

First-principles study of codoping in lanthanum bromide

NASA Astrophysics Data System (ADS)

Erhart, Paul; Sadigh, Babak; Schleife, André; Åberg, Daniel

2015-04-01

Codoping of Ce-doped LaBr3 with Ba, Ca, or Sr improves the energy resolution that can be achieved by radiation detectors based on these materials. Here, we present a mechanism that rationalizes this enhancement on the basis of first-principles electronic structure calculations and point defect thermodynamics. It is shown that incorporation of Sr creates neutral VBr-SrLa complexes that can temporarily trap electrons. As a result, Auger quenching of free carriers is reduced, allowing for a more linear, albeit slower, scintillation light yield response. Experimental Stokes shifts can be related to different CeLa-SrLa-VBr triple complex configurations. Codoping with other alkaline as well as alkaline-earth metals is considered as well. Alkaline elements are found to have extremely small solubilities on the order of 0.1 ppm and below at 1000 K. Among the alkaline-earth metals the lighter dopant atoms prefer interstitial-like positions and create strong scattering centers, which has a detrimental impact on carrier mobilities. Only the heavier alkaline-earth elements (Ca, Sr, Ba) combine matching ionic radii with sufficiently high solubilities. This provides a rationale for the experimental finding that improved scintillator performance is exclusively achieved using Sr, Ca, or Ba. The present mechanism demonstrates that codoping of wide-gap materials can provide an efficient means for managing charge carrier populations under out-of-equilibrium conditions. In the present case dopants are introduced that manipulate not only the concentrations but also the electronic properties of intrinsic defects without introducing additional gap levels. This leads to the availability of shallow electron traps that can temporarily localize charge carriers, effectively deactivating carrier-carrier recombination channels. The principles of this mechanism are therefore not specific to the material considered here but can be adapted for controlling charge carrier populations and recombination in other wide-gap materials.

Formation of Maximum Eddy Current Force by Non Ferrous Materials

NASA Astrophysics Data System (ADS)

Kader, M. M. A.; Razali, Z. B.; Yasin, N. S. M.; Daud, M. H.

2018-03-01

This project is concerned with the study of eddy current effects on various materials such as aluminum, copper and magnesium. Two types of magnets used in this study; magnetic ferrite (ZnFe+2O4) and magnetic neodymium (NdFeBN42). Eddy current force will be exerted to these materials due to current flows along the magnet. This force depends on the type of magnet, type of material and the gap between the magnet and the material or between the two magnets. The results show that at constant magnet to material gap, the eddy current force decreases as the magnet to magnet gap increases. Similarly, at constant magnet to magnet gap, the eddy current force decreases as the magnet to material gap increases. The minimum force was achieved when the gap of magnet to material is maximum, similarly to the gap of magnet to magnet. The weakest force was between Copper and Neodymium at a magnet to material gap of 20 mm and magnet to magnet gap of 40 mm; the eddy current force was 0.00048 N. The strongest force (maximum) was between Magnesium and Ferrite and 0.42273 N at a magnet to material gap of 3 mm and magnet to magnet gap of 5 mm.

Fabrication of Si-As-Te ternary amorphous semiconductor in the microgravity environment (M-13)

NASA Technical Reports Server (NTRS)

Hamakawa, Yoshihiro

1993-01-01

Ternary chalcogenide Si-As-Te system is an interesting semiconductor from the aspect of both basic physics and technological applications. Since a Si-As-Te system consists of a IV-III-II hedral bonding network, it has a very large glass forming region with a wide physical constant controllability. For example, its energy gap can be controlled in a range from 0.6 eV to 2.5 eV, which corresponds to the classical semiconductor Ge (0.66 eV), Si (1.10 eV), GaAs (1.43 eV), and GaP (2.25 eV). This fact indicates that it would be a suitable system to investigate the compositional dependence of the atomic and electronic properties in the random network of solids. In spite of these significant advantages in the Si-As-Te amorphous system, a big barrier impending the wide utilization of this material is the huge difficulty encountered in the material preparation which results from large differences in the weight density, melting point, and vapor pressure of individual elements used for the alloying composition. The objective of the FMPT/M13 experiment is to fabricate homogeneous multi-component amorphous semiconductors in the microgravity environment of space, and to make a series of comparative characterizations of the amorphous structures and their basic physical constants on the materials prepared both in space and in normal terrestrial gravity.

Heat switch technology for cryogenic thermal management

NASA Astrophysics Data System (ADS)

Shu, Q. S.; Demko, J. A.; E Fesmire, J.

2017-12-01

Systematic review is given of development of novel heat switches at cryogenic temperatures that alternatively provide high thermal connection or ideal thermal isolation to the cold mass. These cryogenic heat switches are widely applied in a variety of unique superconducting systems and critical space applications. The following types of heat switch devices are discussed: 1) magnetic levitation suspension, 2) shape memory alloys, 3) differential thermal expansion, 4) helium or hydrogen gap-gap, 5) superconducting, 6) piezoelectric, 7) cryogenic diode, 8) magneto-resistive, and 9) mechanical demountable connections. Advantages and limitations of different cryogenic heat switches are examined along with the outlook for future thermal management solutions in materials and cryogenic designs.

Quantum-size-induced phase transitions in quantum dots: Indirect-band gap GaAs nanostructures

NASA Astrophysics Data System (ADS)

Zunger, Alex; Luo, Jun-Wei; Franceschetti, Alberto

2008-03-01

Quantum nanostructures are often advertised as having stronger absorption than the bulk material from which they are made, to the potential benefit of nanotechnology. However, nanostructures made of direct gap materials such as GaAs can convert to indirect-gap, weakly-aborbing systems when the quantum size becomes small. This is the case for spherical GaAs dots of radius 15 å or less (about 1000 atoms) embedded in a wide-gap matrix. The nature of the transition: γ-to-X or γ-to-L is however, controversial. The distinction can not be made on the basis of electronic structure techniques that misrepresent the magnitude of the various competing effective mass tensors (e.g, LDA or GGA) or wavefunction coupling (e.g, tight-binding). Using a carefully fit screened pseudopotential method we show that the transition occurs from γ to X, and, more importantly, that the transition involves a finite V (γ-X) interband coupling, manifested as an ``anti-crossing'' between the confined electron states of GaAs as the dot size crosses 15 å. The physics of this reciprocal-space γ-X transition, as well as the real-space (type II) transition in GaAs/AlGaAs will be briefly discussed.

Ultrathin high band gap solar cells with improved efficiencies from the world's oldest photovoltaic material.

PubMed

Todorov, Teodor K; Singh, Saurabh; Bishop, Douglas M; Gunawan, Oki; Lee, Yun Seog; Gershon, Talia S; Brew, Kevin W; Antunez, Priscilla D; Haight, Richard

2017-09-25

Selenium was used in the first solid state solar cell in 1883 and gave early insights into the photoelectric effect that inspired Einstein's Nobel Prize work; however, the latest efficiency milestone of 5.0% was more than 30 years ago. The recent surge of interest towards high-band gap absorbers for tandem applications led us to reconsider this attractive 1.95 eV material. Here, we show completely redesigned selenium devices with improved back and front interfaces optimized through combinatorial studies and demonstrate record open-circuit voltage (V OC ) of 970 mV and efficiency of 6.5% under 1 Sun. In addition, Se devices are air-stable, non-toxic, and extremely simple to fabricate. The absorber layer is only 100 nm thick, and can be processed at 200 ˚C, allowing temperature compatibility with most bottom substrates or sub-cells. We analyze device limitations and find significant potential for further improvement making selenium an attractive high-band-gap absorber for multi-junction device applications.Wide band gap semiconductors are important for the development of tandem photovoltaics. By introducing buffer layers at the front and rear side of solar cells based on selenium; Todorov et al., reduce interface recombination losses to achieve photoconversion efficiencies of 6.5%.

Lattice strain effects on the optical properties of MoS2 nanosheets

PubMed Central

Yang, Lei; Cui, Xudong; Zhang, Jingyu; Wang, Kan; Shen, Meng; Zeng, Shuangshuang; Dayeh, Shadi A.; Feng, Liang; Xiang, Bin

2014-01-01

“Strain engineering” in functional materials has been widely explored to tailor the physical properties of electronic materials and improve their electrical and/or optical properties. Here, we exploit both in plane and out of plane uniaxial tensile strains in MoS2 to modulate its band gap and engineer its optical properties. We utilize X-ray diffraction and cross-sectional transmission electron microscopy to quantify the strains in the as-synthesized MoS2 nanosheets and apply measured shifts of Raman-active modes to confirm lattice strain modification of both the out-of-plane and in-plane phonon vibrations of the MoS2 nanosheets. The induced band gap evolution due to in-plane and out-of-plane tensile stresses is validated by photoluminescence (PL) measurements, promising a potential route for unprecedented manipulation of the physical, electrical and optical properties of MoS2. PMID:25008782

Portfolio on a Shoestring

NASA Astrophysics Data System (ADS)

Mitchell, S. E.; Barbier, S. B.; Krishnamurthi, A.; Lochner, J. C.

2008-06-01

Many education and outreach programs face two daunting shortages: time and money. EPO professionals are frequently challenged to develop quality efforts for a variety of audiences and settings, all on a shoestring budget. How do you create a broad and cohesive education and outreach portfolio with limited resources? In this session, we discussed several effective strategies to make the most of your assets, such as adaptation of existing programs and materials, mutually beneficial partnerships, and innovative (and inexpensive) dissemination techniques. These approaches can fill in the gaps in your portfolio, increasing the scope and impact of your EPO efforts. There are a variety of cost-effective tools and techniques that can bring your EPO endeavors to a wide range of audiences and settings. Turn your program's EPO wish list into reality through savvy leveraging of existing personnel, funding, and materials... or find a partner that can help you fill any gaps in your portfolio.

Infrared fingerprints of few-layer black phosphorus.

PubMed

Zhang, Guowei; Huang, Shenyang; Chaves, Andrey; Song, Chaoyu; Özçelik, V Ongun; Low, Tony; Yan, Hugen

2017-01-06

Black phosphorus is an infrared layered material. Its bandgap complements other widely studied two-dimensional materials: zero-gap graphene and visible/near-infrared gap transition metal dichalcogenides. Although highly desirable, a comprehensive infrared characterization is still lacking. Here we report a systematic infrared study of mechanically exfoliated few-layer black phosphorus, with thickness ranging from 2 to 15 layers and photon energy spanning from 0.25 to 1.36 eV. Each few-layer black phosphorus exhibits a thickness-dependent unique infrared spectrum with a series of absorption resonances, which reveals the underlying electronic structure evolution and serves as its infrared fingerprints. Surprisingly, unexpected absorption features, which are associated with the forbidden optical transitions, have been observed. Furthermore, we unambiguously demonstrate that controllable uniaxial strain can be used as a convenient and effective approach to tune the electronic structure of few-layer black phosphorus. Our study paves the way for black phosphorus applications in infrared photonics and optoelectronics.

Structural complexity and wide application of two-dimensional S/O type antimonene

NASA Astrophysics Data System (ADS)

Li, T. T.; He, C.; Zhang, W. X.

2018-05-01

Inspired by stable two-dimensional antimonene phases, two new allotropes (S/O and tricycle) antimonenes have been predicted by first-principles calculations in this paper. S/O type antimonene possesses remarkably thermodynamical and dynamical stability, which are comparable to that of buckled type antimonene. The results indicate that S/O type antimonene is a direct band gap semiconductor with a band gap of 2.314 eV and the electronic properties could be effectively tuned by the in-plane strain. In order to explore the potential application, the mechanical properties and optical properties of S/O type antimonene are also extensively studied. It is found the S/O type antimonene is an anisotropic material by the method of analyzing the linear Poisson's ratios and the phonon band structure. These systematical analyses show that S/O type antimonene is a new 2D material with tunable electronic properties, excellent mechanical and optical properties.

Bending Rigidity of 2D Silica.

PubMed

Büchner, C; Eder, S D; Nesse, T; Kuhness, D; Schlexer, P; Pacchioni, G; Manson, J R; Heyde, M; Holst, B; Freund, H-J

2018-06-01

A chemically stable bilayers of SiO_{2} (2D silica) is a new, wide band gap 2D material. Up till now graphene has been the only 2D material where the bending rigidity has been measured. Here we present inelastic helium atom scattering data from 2D silica on Ru(0001) and extract the first bending rigidity, κ, measurements for a nonmonoatomic 2D material of definable thickness. We find a value of κ=8.8  eV±0.5  eV which is of the same order of magnitude as theoretical values in the literature for freestanding crystalline 2D silica.

Simultaneous large band gaps and localization of electromagnetic and elastic waves in defect-free quasicrystals.

PubMed

Yu, Tianbao; Wang, Zhong; Liu, Wenxing; Wang, Tongbiao; Liu, Nianhua; Liao, Qinghua

2016-04-18

We report numerically large and complete photonic and phononic band gaps that simultaneously exist in eight-fold phoxonic quasicrystals (PhXQCs). PhXQCs can possess simultaneous photonic and phononic band gaps over a wide range of geometric parameters. Abundant localized modes can be achieved in defect-free PhXQCs for all photonic and phononic polarizations. These defect-free localized modes exhibit multiform spatial distributions and can confine simultaneously electromagnetic and elastic waves in a large area, thereby providing rich selectivity and enlarging the interaction space of optical and elastic waves. The simulated results based on finite element method show that quasiperiodic structures formed of both solid rods in air and holes in solid materials can simultaneously confine and tailor electromagnetic and elastic waves; these structures showed advantages over the periodic counterparts.

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

Gibbs, Zachary M.; Kim, Hyun-Sik; Materials Research Center, Samsung Advanced Institute of Technology, Samsung Electronics, Suwon 443-803

In characterizing thermoelectric materials, electrical and thermal transport measurements are often used to estimate electronic band structure properties such as the effective mass and band gap. The Goldsmid-Sharp band gap, E{sub g} = 2e|S|{sub max}T{sub max}, is a tool widely employed to estimate the band gap from temperature dependent Seebeck coefficient measurements. However, significant deviations of more than a factor of two are now known to occur. We find that this is when either the majority-to-minority weighted mobility ratio (A) becomes very different from 1.0 or as the band gap (E{sub g}) becomes significantly smaller than 10 k{sub B}T. For narrow gapsmore » (E{sub g} ≲ 6 k{sub B}T), the Maxwell-Boltzmann statistics applied by Goldsmid-Sharp break down and Fermi-Dirac statistics are required. We generate a chart that can be used to quickly estimate the expected correction to the Goldsmid-Sharp band gap depending on A and S{sub max}; however, additional errors can occur for S < 150 μV/K due to degenerate behavior.« less

Gap-state engineering of visible-light-active ferroelectrics for photovoltaic applications.

PubMed

Matsuo, Hiroki; Noguchi, Yuji; Miyayama, Masaru

2017-08-08

Photoferroelectrics offer unique opportunities to explore light energy conversion based on their polarization-driven carrier separation and above-bandgap voltages. The problem associated with the wide bandgap of ferroelectric oxides, i.e., the vanishingly small photoresponse under visible light, has been overcome partly by bandgap tuning, but the narrowing of the bandgap is, in principle, accompanied by a substantial loss of ferroelectric polarization. In this article, we report an approach, 'gap-state' engineering, to produce photoferroelectrics, in which defect states within the bandgap act as a scaffold for photogeneration. Our first-principles calculations and single-domain thin-film experiments of BiFeO 3 demonstrate that gap states half-filled with electrons can enhance not only photocurrents but also photovoltages over a broad photon-energy range that is different from intermediate bands in present semiconductor-based solar cells. Our approach opens a promising route to the material design of visible-light-active ferroelectrics without sacrificing spontaneous polarization.Overcoming the optical transparency of wide bandgap of ferroelectric oxides by narrowing its bandgap tends to result in a loss of polarization. By utilizing defect states within the bandgap, Matsuo et al. report visible-light-active ferroelectrics without sacrificing polarization.

Physico-chemical properties of PMMA/ZnO nanocomposite capped with 1-chloro-9,10-bis (phenyl ethynyl) anthracene

NASA Astrophysics Data System (ADS)

Anandalli, Mallikarjun; Kanakaraj, T. M.; Hebbar, Vidyashree; Naik, Jagadish; Bhajantri, R. F.

2018-05-01

The nanocomposite films of polymethyl methacrylate (PMMA)/zinc oxide (ZnO) capped with different weight (0.25wt%,1wt%) percentage of fluorescence dye 1-chlor-9,10-bis (phenyl ethynyl anthracene (C30H17Cl) were prepared using solution casting method. ZnO powder dispersed in the polymer matrix uniformly, enhance the optical and physical properties of nanocomposite. Interaction of fluorescence dye and ZnO with polymer matrix gives the emerging applications, due to the fact that the dye C30H17Cl emits yellow light and it has wide band gap, hole transporting material. The prepared samples have been studied using the experimental techniques such as FTIR, UV-Visible (indirect energy gap plots), XRD, AFM. The FTIR used to confirm the peaks of ZnO nanoparticles dispersed in polymer matrix and interaction of the dye. From the UV-Visible technique, the optical band gap of the nanocomposites has been investigated, and the obtained optical band gap reduces with increase in weight % of dye in PMMA/ZnO. The AFM results show the surface morphology and smoothness of the nanocomposite films. The crystallinity of the PMMA/ZnO:C30H17Cl nanocomposite has been estimated using powder XRD patterns. The prepared nanocomposites films useful for the wide range of applications.

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.

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.

L-Asparagine crystals with wide gap semiconductor features: optical absorption measurements and density functional theory computations.

PubMed

Zanatta, G; Gottfried, C; Silva, A M; Caetano, E W S; Sales, F A M; Freire, V N

2014-03-28

Results of optical absorption measurements are presented together with calculated structural, electronic, and optical properties for the anhydrous monoclinic L-asparagine crystal. Density functional theory (DFT) within the generalized gradient approximation (GGA) including dispersion effects (TS, Grimme) was employed to perform the calculations. The optical absorption measurements revealed that the anhydrous monoclinic L-asparagine crystal is a wide band gap material with 4.95 eV main gap energy. DFT-GGA+TS simulations, on the other hand, produced structural parameters in very good agreement with X-ray data. The lattice parameter differences Δa, Δb, Δc between theory and experiment were as small as 0.020, 0.051, and 0.022 Å, respectively. The calculated band gap energy is smaller than the experimental data by about 15%, with a 4.23 eV indirect band gap corresponding to Z → Γ and Z → β transitions. Three other indirect band gaps of 4.30 eV, 4.32 eV, and 4.36 eV are assigned to α3 → Γ, α1 → Γ, and α2 → Γ transitions, respectively. Δ-sol computations, on the other hand, predict a main band gap of 5.00 eV, just 50 meV above the experimental value. Electronic wavefunctions mainly originating from O 2p-carboxyl, C 2p-side chain, and C 2p-carboxyl orbitals contribute most significantly to the highest valence and lowest conduction energy bands, respectively. By varying the lattice parameters from their converged equilibrium values, we show that the unit cell is less stiff along the b direction than for the a and c directions. Effective mass calculations suggest that hole transport behavior is more anisotropic than electron transport, but the mass values allow for some charge mobility except along a direction perpendicular to the molecular layers of L-asparagine which form the crystal, so anhydrous monoclinic L-asparagine crystals could behave as wide gap semiconductors. Finally, the calculations point to a high degree of optical anisotropy for the absorption and complex dielectric function, with more structured curves for incident light polarized along the 100 and 101 directions.

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.

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.

Electronic and mechanical properties of ZnX (X = S, Se and Te)—An ab initio study

NASA Astrophysics Data System (ADS)

Verma, Ajay Singh; Sharma, Sheetal; Sarkar, Bimal Kumar; Jindal, Vijay Kumar

2011-12-01

Zinc chalcogenides (ZnX, X = S, Se and Te) have been increasing attention as wide and direct band gap semiconductor for blue and ultraviolet optical devices. This paper analyzes electronic and mechanical properties of these materials by ab initio pseudo-potential method that uses non conserving pseudopotentials in fully nonlocal form, as implemented in SIESTA code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. The calculations are given for band gap, elastic constants (C11, C12 and C44), shear modulus, and Young's modulus. The results are in very good agreement with previous theoretical calculations and available experimental data.

Composition-dependent photoluminescence and electronic structure of 2-dimensional borocarbonitrides, BC X N (x = 1, 5)

NASA Astrophysics Data System (ADS)

Moses, Kota; Shirodkar, Sharmila N.; Waghmare, U. V.; Rao, C. N. R.

2014-04-01

Layered borocarbonitrides BCN and BC5N with a wide difference in composition have been prepared by the urea route. These 2D materials show a significant difference in the photoluminescence spectra, with BCN and BC5N showing maxima at 340 and 410 nm (3.61 and 3.0 eV), besides exhibiting different electrical resistivities. First-principles calculations show that BCN and BC5N are associated with different band gaps, the gap of the carbon-rich composition being lower. The change in the electronic structure and properties is related to the composition of BC X N i.e. the ordering of the graphene and BN domains.

Nonempirical range-separated hybrid functionals for solids and molecules

DOE PAGES

Skone, Jonathan H.; Govoni, Marco; Galli, Giulia

2016-06-03

Dielectric-dependent hybrid (DDH) functionals were recently shown to yield accurate energy gaps and dielectric constants for a wide variety of solids, at a computational cost considerably less than that of GW calculations. The fraction of exact exchange included in the definition of DDH functionals depends (self-consistently) on the dielectric constant of the material. Here we introduce a range-separated (RS) version of DDH functionals where short and long-range components are matched using system dependent, non-empirical parameters. We show that RS DDHs yield accurate electronic properties of inorganic and organic solids, including energy gaps and absolute ionization potentials. Moreover, we show thatmore » these functionals may be generalized to finite systems.« less

2D and 3D photonic crystal materials for photocatalysis and electrochemical energy storage and conversion.

PubMed

Collins, Gillian; Armstrong, Eileen; McNulty, David; O'Hanlon, Sally; Geaney, Hugh; O'Dwyer, Colm

2016-01-01

This perspective reviews recent advances in inverse opal structures, how they have been developed, studied and applied as catalysts, catalyst support materials, as electrode materials for batteries, water splitting applications, solar-to-fuel conversion and electrochromics, and finally as photonic photocatalysts and photoelectrocatalysts. Throughout, we detail some of the salient optical characteristics that underpin recent results and form the basis for light-matter interactions that span electrochemical energy conversion systems as well as photocatalytic systems. Strategies for using 2D as well as 3D structures, ordered macroporous materials such as inverse opals are summarized and recent work on plasmonic-photonic coupling in metal nanoparticle-infiltrated wide band gap inverse opals for enhanced photoelectrochemistry are provided.

2D and 3D photonic crystal materials for photocatalysis and electrochemical energy storage and conversion

PubMed Central

Collins, Gillian; Armstrong, Eileen; McNulty, David; O’Hanlon, Sally; Geaney, Hugh; O’Dwyer, Colm

2016-01-01

Abstract This perspective reviews recent advances in inverse opal structures, how they have been developed, studied and applied as catalysts, catalyst support materials, as electrode materials for batteries, water splitting applications, solar-to-fuel conversion and electrochromics, and finally as photonic photocatalysts and photoelectrocatalysts. Throughout, we detail some of the salient optical characteristics that underpin recent results and form the basis for light-matter interactions that span electrochemical energy conversion systems as well as photocatalytic systems. Strategies for using 2D as well as 3D structures, ordered macroporous materials such as inverse opals are summarized and recent work on plasmonic–photonic coupling in metal nanoparticle-infiltrated wide band gap inverse opals for enhanced photoelectrochemistry are provided. PMID:27877904

Development of zirconia based phosphors for application in lighting and as luminescent bioprobes =

NASA Astrophysics Data System (ADS)

Soares, Maria Rosa Nunes

The strong progress evidenced in photonic and optoelectronic areas, accompanied by an exponential development in the nanoscience and nanotechnology, gave rise to an increasing demand for efficient luminescent materials with more and more exigent characteristics. In this field, wide band gap hosts doped with lanthanide ions represent a class of luminescent materials with a strong technological importance. Within wide band gap material, zirconia owns a combination of physical and chemical properties that potentiate it as an excellent host for the aforementioned ions, envisaging its use in different areas, including in lighting and optical sensors applications, such as pressure sensors and biosensors. Following the demand for outstanding luminescent materials, there is also a request for fast, economic and an easy scale-up process for their production. Regarding these demands, laser floating zone, solution combustion synthesis and pulsed laser ablation in liquid techniques are explored in this thesis for the production of single crystals, nanopowders and nanoparticles of lanthanides doped zirconia based hosts. Simultaneously, a detailed study of the morphological, structural and optical properties of the produced materials is made. The luminescent characteristics of zirconia and yttria stabilized zirconia (YSZ) doped with different lanthanide ions (Ce3+ (4f1), Pr3+ (4f2), Sm3+ (4f5), Eu3+ (4f6), Tb3+ (4f8), Dy3+ (4f9), Er3+ (4f11), Tm3+ (4f12), Yb3+ (4f13)) and co-doped with Er3+,Yb3+ and Tm3+,Yb3+ are analysed. Besides the Stokes luminescence, the anti- Stokes emission upon infrared excitation (upconversion and black body radiation) is also analysed and discussed. The comparison of the luminescence characteristics in materials with different dimensions allowed to analyse the effect of size in the luminescent properties of the dopant lanthanide ions. The potentialities of application of the produced luminescent materials in solid state light, biosensors and pressure sensors are explored taking into account their studied characteristics.

Passport to ELL: Four Programs for Kindergarten through High School English Language Learners Help Teachers Fill Gaps Left by Often Out-of-Date Classroom Materials

ERIC Educational Resources Information Center

Schwartzman, Ana

2004-01-01

Teachers in English Language Learning classrooms have long faced the challenge of working with children who have diverse ethnic and cultural backgrounds and wide-ranging linguistic skill sets. A child from El Salvador, for example, will need to practice different pronunciation and stress patterns than a child from Vietnam. Technology can help…

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

NASA Technical Reports Server (NTRS)

Su, Ching-Hua

1997-01-01

The mechanism of physical vapor transport of II-VI semiconducting compounds was studied both theoretically, using a one-dimensional diffusion model, as well as experimentally. It was found that the vapor phase stoichiometry is critical in determining the vapor transport rate. The experimental heat treatment methods to control the vapor composition over the starting materials were investigated and the effectiveness of the heat treatments was confirmed by partial pressure measurements using an optical absorption technique. The effect of residual (foreign) gas on the transport rate was also studies theoretically by the diffusion model and confirmed experimentally by the measurements of total pressure and compositions of the residual gas. An in-situ dynamic technique for the transport rate measurements and a further extension of the technique that simultaneously measured the partial pressures and transport rates were performed and, for the first time, the experimentally determined mass fluxes were compared with those calculated, without any adjustable parameters, from the diffusion model. Using the information obtained from the experimental transport rate measurements as guideline high quality bulk crystal of wide band gap II-VI semiconductor were grown from the source materials which undergone the same heat treatment methods. The grown crystals were then extensively characterized with emphasis on the analysis of the crystalline structural defects.

Low-reflective wire-grid polarizers with absorptive interference overlayers.

PubMed

Suzuki, Motofumi; Takada, Akio; Yamada, Takatoshi; Hayasaka, Takashi; Sasaki, Kouji; Takahashi, Eiji; Kumagai, Seiji

2010-04-30

Wire-grid (WG) polarizers with low reflectivity for visible light have been successfully developed. We theoretically consider the optical properties of simple sandwich structures of absorptive layer/transparent layer (gap layer)/high-reflective mirrors and found that it is possible to develop an antireflection (AR) coating owing to the interference along with the absorption in the absorptive layer. A wide variety of materials can be used for AR coatings by tuning the thicknesses of both the absorptive and the gap layers. This AR concept has been applied to reduce the reflectance of WG polarizers of Al. FeSi(2) as an absorptive layer has been deposited by the glancing angle deposition technique immediately on the top of Al wires covered with a thin SiO(2) layer as a gap layer. For the optimum combination of the thicknesses of FeSi(2) and SiO(2), the reflectance becomes lower than a few per cent, independent of the polarization, whereas the transmission polarization properties remain good. Because low-reflective (LR) WG polarizers are completely composed of inorganic materials, they are useful for applications requiring high-temperature durability such as liquid crystal projection displays.

A B-C-N hybrid porous sheet: an efficient metal-free visible-light absorption material.

PubMed

Lu, Ruifeng; Li, Feng; Salafranca, Juan; Kan, Erjun; Xiao, Chuanyun; Deng, Kaiming

2014-03-07

The polyphenylene network, known as porous graphene, is one of the most important and widely studied two-dimensional materials. As a potential candidate for photocatalysis and photovoltaic energy generation, its application has been limited by the low photocatalytic activity in the visible-light region. State-of-the-art hybrid density functional theory investigations are presented to show that an analogous B-C-N porous sheet outperforms the pristine polyphenylene network with significantly enhanced visible-light absorption. Compared with porous graphene, the calculated energy gap of the B-C-N hybrid crystal shrinks to 2.7 eV and the optical absorption peak remarkably shifts to the visible light region. The redox potentials of water splitting are well positioned in the middle of the band gap. Hybridizations among B_p, N_p and C_p orbitals are responsible for these findings. Valence and conduction band calculations indicate that the electrons and holes can be effectively separated, reducing charge recombination and improving the photoconversion efficiency. Moreover, the band gap and optical properties of the B-C-N hybrid porous sheet can be further finely engineered by external strain.

Band gap of corundumlike α -Ga2O3 determined by absorption and ellipsometry

NASA Astrophysics Data System (ADS)

Segura, A.; Artús, L.; Cuscó, R.; Goldhahn, R.; Feneberg, M.

2017-07-01

The electronic structure near the band gap of the corundumlike α phase of Ga2O3 has been investigated by means of optical absorption and spectroscopic ellipsometry measurements in the ultraviolet (UV) range (400-190 nm). The absorption coefficient in the UV region and the imaginary part of the dielectric function exhibit two prominent absorption thresholds with wide but well-defined structures at 5.6 and 6.3 eV which have been ascribed to allowed direct transitions from crystal-field split valence bands to the conduction band. Excitonic effects with large Gaussian broadening are taken into account through the Elliott-Toyozawa model, which yields an exciton binding energy of 110 meV and direct band gaps of 5.61 and 6.44 eV. The large broadening of the absorption onset is related to the slightly indirect character of the material.

Photon hopping and nanowire based hybrid plasmonic waveguide and ring-resonator

PubMed Central

Gu, Zhiyuan; Liu, Shuai; Sun, Shang; Wang, Kaiyang; Lyu, Quan; Xiao, Shumin; Song, Qinghai

2015-01-01

Nanowire based hybrid plasmonic structure plays an important role in achieving nanodevices, especially for the wide band-gap materials. However, the conventional schemes of nanowire based devices such as nano-resonators are usually isolated from the integrated nano-network and have extremely low quality (Q) factors. Here we demonstrate the transmission of waves across a gap in hybrid plasmonic waveguide, which is termed as “photon hopping”. Based on the photon hopping, we show that the emissions from nanodevices can be efficiently collected and conducted by additional nanowires. The collection ratio can be higher than 50% for a wide range of separation distance, transverse shift, and tilt. Moreover, we have also explored the possibility of improving performances of individual devices by nano-manipulating the nanowire to a pseudo-ring. Our calculations show that both Q factor and Purcell factor have been increased by more than an order of magnitude. We believe that our researches will be essential to forming nanolasers and the following nano-networks.

Band gap structures for 2D phononic crystals with composite scatterer

NASA Astrophysics Data System (ADS)

Qi, Xiao-qiao; Li, Tuan-jie; Zhang, Jia-long; Zhang, Zhen; Tang, Ya-qiong

2018-05-01

We investigated the band gap structures in two-dimensional phononic crystals with composite scatterer. The composite scatterers are composed of two materials (Bragg scattering type) or three materials (locally resonance type). The finite element method is used to calculate the band gap structure, eigenmodes and transmission spectrum. The variation of the location and width of band gap are also investigated as a function of material ratio in the scatterer. We have found that the change trends the widest band gap of the two phononic crystals are different as the material ratio changing. In addition to this, there are three complete band gaps at most for the Bragg-scattering-type phononic crystals in the first six bands; however, the locally resonance-type phononic crystals exist only two complete band gap at most in the first six bands. The gap-tuning effect can be controlled by the material ratio in the scatterer.

Ultra-wide acoustic band gaps in pillar-based phononic crystal strips

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

Coffy, Etienne, E-mail: etienne.coffy@femto-st.fr; Lavergne, Thomas; Addouche, Mahmoud

2015-12-07

An original approach for designing a one dimensional phononic crystal strip with an ultra-wide band gap is presented. The strip consists of periodic pillars erected on a tailored beam, enabling the generation of a band gap that is due to both Bragg scattering and local resonances. The optimized combination of both effects results in the lowering and the widening of the main band gap, ultimately leading to a gap-to-midgap ratio of 138%. The design method used to improve the band gap width is based on the flattening of phononic bands and relies on the study of the modal energy distributionmore » within the unit cell. The computed transmission through a finite number of periods corroborates the dispersion diagram. The strong attenuation, in excess of 150 dB for only five periods, highlights the interest of such ultra-wide band gap phononic crystal strips.« less

Role of suprathermal electrons during nanosecond laser energy deposit in fused silica

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

Grua, P.; Hébert, D.; Lamaignère, L.

2014-08-25

An accurate description of interaction between a nanosecond laser pulse and a wide band gap dielectric, such as fused silica, requires the understanding of energy deposit induced by temperature changes occurring in the material. In order to identify the fundamental processes involved in laser-matter interaction, we have used a 1D computational model that allows us to describe a wide set of physical mechanisms and intended for comparison with specially designed “1D experiments.” We have pointed out that suprathermal electrons are very likely implicated in heat conduction, and this assumption has allowed the model to reproduce the experiments.

Crystal Growth and Characterization of THO2 and UxTh1-xO2

DTIC Science & Technology

2013-03-01

bulk actinide crystals would open up new possibilities for the detection of weapons of mass destruction, the study of the effect of aging on...way of growing bulk actinide materials of optical quality. These refractory oxide single crystals offer potential applications in thorium nuclear...fuel technology, wide-band-gap uranium-based direct-conversion solid state neutron detectors, and understanding how actinide fuels age with time. ThO2

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.

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

The SEEDS of Planet Formation: Observations of Transitional Disks

NASA Technical Reports Server (NTRS)

Grady, Carol A.

2011-01-01

As part of its 5-year study, the Strategic Exploration of Exoplanets and Disk Systems (SEEDS) has already observed a number of YSOs with circumstellar disks, including 13 0.5-8 Myr old A-M stars with indications that they host wide gaps or central cavities in their circumstellar disks in millimeter or far-IR observations, or from deficits in warm dust thermal emission. For 8 of the disks, the 0.15" inner working angle of HiCIAO+A0188 samples material in the millimeter or mid-IR identified cavity. In one case we report detection of a previously unrecognized wide gap. For the remaining 4 stars, the SEEDS data sample the outer disk: in 3 cases, we present the first NIR imagery of the disks. The data for the youngest sample members 1-2 Myr) closely resemble coeval primordial disks. After approximately 3 Myr, the transitional disks show a wealth of structure including spiral features, rings, divots, and in some cases, largely cleared gaps in the disks which are not seen in coeval primordial disks. Some of these structural features are predicted consequences of Jovian-mass planets having formed in the disk, while others are novel features. We discuss the implications for massive planet formation timescales and mechanisms.

The SEEDS of Planet Formation: Observations of Transitional Disks

NASA Technical Reports Server (NTRS)

Grady, Carol

2011-01-01

As part of its 5-year study, the Strategic Exploration of Exoplanets and Disk Systems (SEEDS) has already observed a number of YSOs with circumstellar disks, including 13 0.5- 8 Myr old A-M stars with indications that they host wide gaps or central cavities in their circumstellar disks in millimeter or far-IR observations, or from deficits in warm dust thermal emission. For 8 of the disks, the 0.15" inner working angle of HiCIAO+A0188 samples material in the millimeter or mid-IR identified cavity. In one case we reprt detection of a previously unrecognized wide gap. For the remaining 4 stars, the SEEDS data sample the outer disk: in 3 cases, we present the first NIR imagery of the disks. The data for the youngest sample members (less than 1-2 Myr) closely resemble coeval primordial disks. After approximately 3 Myr, the transitional disks show a wealth of structure including spiral features, rings, divots, and in some cases, largely cleared gaps in the disks which are not seen in coeval primordial disks. Some of these structural features are predicted consequences of lovianmass planets having formed in the disk, while others are novel features. We discuss the implications for massive planet formation timescales and mechanisms.

Thermoreflectance characterization of beta-Ga2O3 thin-film nanostrips.

PubMed

Ho, Ching-Hwa; Tseng, Chiao-Yeh; Tien, Li-Chia

2010-08-02

Nanostructure of beta-Ga(2)O(3) is wide-band-gap material with white-light-emission function because of its abundance in gap states. In this study, the gap states and near-band-edge transitions in beta-Ga(2)O(3) nanostrips have been characterized using temperature-dependent thermoreflectance (TR) measurements in the temperature range between 30 and 320 K. Photoluminescence (PL) measurements were carried to identify the gap-state transitions in the beta-Ga(2)O(3) nanostrips. Experimental analysis of the TR spectra revealed that the direct gap (E(0)) of beta-Ga(2)O(3) is 4.656 eV at 300 K. There are a lot of gap-state and near-band-edge (GSNBE) transitions denoted as E(D3), E(W1), E(W2), E(W3), E(D2), EDBex, E(DB), E(D1), E(0), and E(0)' can be detected in the TR and PL spectra at 30 K. Transition origins for the GSNBE features in the beta-Ga(2)O(3) nanostrips are respectively evaluated. Temperature dependences of transition energies of the GSNBE transitions in the beta-Ga(2)O(3) nanostrips are analyzed. The probable band scheme for the GSNBE transitions in the beta-Ga(2)O(3) nanostrips is constructed.

Infrared fingerprints of few-layer black phosphorus

PubMed Central

Zhang, Guowei; Huang, Shenyang; Chaves, Andrey; Song, Chaoyu; Özçelik, V. Ongun; Low, Tony; Yan, Hugen

2017-01-01

Black phosphorus is an infrared layered material. Its bandgap complements other widely studied two-dimensional materials: zero-gap graphene and visible/near-infrared gap transition metal dichalcogenides. Although highly desirable, a comprehensive infrared characterization is still lacking. Here we report a systematic infrared study of mechanically exfoliated few-layer black phosphorus, with thickness ranging from 2 to 15 layers and photon energy spanning from 0.25 to 1.36 eV. Each few-layer black phosphorus exhibits a thickness-dependent unique infrared spectrum with a series of absorption resonances, which reveals the underlying electronic structure evolution and serves as its infrared fingerprints. Surprisingly, unexpected absorption features, which are associated with the forbidden optical transitions, have been observed. Furthermore, we unambiguously demonstrate that controllable uniaxial strain can be used as a convenient and effective approach to tune the electronic structure of few-layer black phosphorus. Our study paves the way for black phosphorus applications in infrared photonics and optoelectronics. PMID:28059084

High Efficiency Quantum Well Waveguide Solar Cells and Methods for Constructing the Same

NASA Technical Reports Server (NTRS)

Sood, Ashok K. (Inventor); Welser, Roger E. (Inventor)

2014-01-01

Photon absorption, and thus current generation, is hindered in conventional thin-film solar cell designs, including quantum well structures, by the limited path length of incident light passing vertically through the device. Optical scattering into lateral waveguide structures provides a physical mechanism to increase photocurrent generation through in-plane light trapping. However, the insertion of wells of high refractive index material with lower energy gap into the device structure often results in lower voltage operation, and hence lower photovoltaic power conversion efficiency. The voltage output of an InGaAs quantum well waveguide photovoltaic device can be increased by employing a III-V material structure with an extended wide band gap emitter heterojunction. Analysis of the light IV characteristics reveals that non-radiative recombination components of the underlying dark diode current have been reduced, exposing the limiting radiative recombination component and providing a pathway for realizing solar-electric conversion efficiency of 30% or more in single junction cells.

Band structure of comb-like photonic crystals containing meta-materials

NASA Astrophysics Data System (ADS)

Weng, Yi; Wang, Zhi-Guo; Chen, Hong

2007-09-01

We study the transmission properties and band structure of comb-like photonic crystals (PC) with backbones constructed of meta-materials (negative-index materials) within the frame of the interface response theory. The result shows the existence of a special band gap at low frequency. This gap differs from the Bragg gaps in that it is insensitive to the geometrical scaling and disorder. In comparison with the zero-average-index gap in one-dimensional PC made of alternating positive- and negative-index materials, the gap is obviously deeper and broader, given the same system parameters. In addition, the behavior of its gap-edges is also different. One gap-edge is decided by the average permittivity whereas the other is only subject to the changing of the permeability of the backbone. Due to this asymmetry of the two gap-edges, the broadening of the gap could be realized with much freedom and facility.

Capillary rise in a textured channel

NASA Astrophysics Data System (ADS)

Beilharz, Daniel; Clanet, Christophe; Quere, David

2016-11-01

A wetting liquid can invade a textured material, for example a forest of micropillars. The driving and the viscous forces of this motion are determined by the texture parameters and the influence of shape, height and spacing of posts has been widely studied for the last decade. In this work, we build a channel with textured walls. Brought into contact with a reservoir of wetting liquid, we observe in some cases two advancing fronts. A first one ahead invading the forest of micropillars, and a second one behind filling the remaining gap. We study and model the conditions of existence and the dynamics of these two fronts as a function of the characteristics of both microstructure and gap of this elementary porous medium.

Doping Asymmetry Problem in ZnO: Current Status and Outlook. A Review of Experimental and Theoretical Efforts Focused on Achieving P-Type ZnO Suitable for Light-Emitting Optoelectronic Devices for the Blue/Ultraviolet Spectral Range

DTIC Science & Technology

2009-04-24

it seems at a first glance, because the isovalent co- doping of ZnO will result also in an increase of the band gap which usually gives rise to an...J.G. Lu, H.P. He, L.X. Chen, X.Q. Gu, J.Y. Huang, L.P. Zhu, and B.H. Zhao, “Na doping concentration tuned conductivity of ZnO films via pulsed laser...recently as a promising material for a variety of applications. To a large extent, the renewed interest in ZnO is fuelled by its wide direct band gap (3.3

A general-purpose machine learning framework for predicting properties of inorganic materials

DOE PAGES

Ward, Logan; Agrawal, Ankit; Choudhary, Alok; ...

2016-08-26

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications, many more applications exist where machine learning can make a strong impact. To enable faster development of machine-learning-based models for such applications, we have created a framework capable of being applied to a broad range of materials data. Our method works by using a chemically diverse list of attributes, which we demonstrate are suitable for describing a wide variety of properties, and a novel method formore » partitioning the data set into groups of similar materials to boost the predictive accuracy. In this manuscript, we demonstrate how this new method can be used to predict diverse properties of crystalline and amorphous materials, such as band gap energy and glass-forming ability.« less

A general-purpose machine learning framework for predicting properties of inorganic materials

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

Ward, Logan; Agrawal, Ankit; Choudhary, Alok

A very active area of materials research is to devise methods that use machine learning to automatically extract predictive models from existing materials data. While prior examples have demonstrated successful models for some applications, many more applications exist where machine learning can make a strong impact. To enable faster development of machine-learning-based models for such applications, we have created a framework capable of being applied to a broad range of materials data. Our method works by using a chemically diverse list of attributes, which we demonstrate are suitable for describing a wide variety of properties, and a novel method formore » partitioning the data set into groups of similar materials to boost the predictive accuracy. In this manuscript, we demonstrate how this new method can be used to predict diverse properties of crystalline and amorphous materials, such as band gap energy and glass-forming ability.« less

Design of phononic band gaps in functionally graded piezocomposite materials by using topology optimization

NASA Astrophysics Data System (ADS)

Vatanabe, Sandro L.; Silva, Emílio C. N.

2011-04-01

One of the properties of composite materials is the possibility of having phononic band gaps, within which sound and vibrations at certain frequencies do not propagate. These materials are called Phononic Crystals (PCs). PCs with large band gaps are of great interest for many applications, such as transducers, elastic/ acoustic filters, noise control, and vibration shields. Most of previous works concentrates on PCs made of elastic isotropic materials; however, band gaps can be enlarged by using non-isotropic materials, such as piezoelectric materials. Since the main property of PCs is the presence of band gaps, one possible way to design structures which have a desired band gap is through Topology Optimization Method (TOM). TOM is a computational technique that determines the layout of a material such that a prescribed objective is maximized. Functionally Graded Materials (FGM) are composite materials whose properties vary gradually and continuously along a specific direction within the domain of the material. One of the advantages of applying the FGM concept to TOM is that it is not necessary a discrete 0-1 result, once the material gradation is part of the solution. Therefore, the interpretation step becomes easier and the dispersion diagram obtained from the optimization is not significantly modified. In this work, the main objective is to optimize the position and width of piezocomposite materials band gaps. Finite element analysis is implemented with Bloch-Floquet theory to solve the dynamic behavior of two-dimensional functionally graded unit cells. The results demonstrate that phononic band gaps can be designed by using this methodology.

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.

Manipulating crystallization with molecular additives.

PubMed

Shtukenberg, Alexander G; Lee, Stephanie S; Kahr, Bart; Ward, Michael D

2014-01-01

Given the importance of organic crystals in a wide range of industrial applications, the chemistry, biology, materials science, and chemical engineering communities have focused considerable attention on developing methods to control crystal structure, size, shape, and orientation. Tailored additives have been used to control crystallization to great effect, presumably by selectively binding to particular crystallographic surfaces and sites. However, substantial knowledge gaps still exist in the fundamental mechanisms that govern the formation and growth of organic crystals in both the absence and presence of additives. In this review, we highlight research discoveries that reveal the role of additives, either introduced by design or present adventitiously, on various stages of formation and growth of organic crystals, including nucleation, dislocation spiral growth mechanisms, growth inhibition, and nonclassical crystal morphologies. The insights from these investigations and others of their kind are likely to guide the development of innovative methods to manipulate crystallization for a wide range of materials and applications.

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.

Bulk photovoltaic effect at infrared wavelength in strained Bi2Te3 films

NASA Astrophysics Data System (ADS)

Liu, Yucong; Chen, Jiadong; Wang, Chao; Deng, Huiyong; Zhu, Da-Ming; Hu, Gujin; Chen, Xiaoshuang; Dai, Ning

2016-12-01

As a prominent three-dimensional (3-D) topological insulator, traditional thermoelectric material Bi2Te3 has re-attracted greater interest in recent years. Herein, we demonstrate for the first time that c-axis oriented strained Bi2Te3 films exhibit the bulk photovoltaic effect (BPVE) at infrared wavelengths, which was only found in wide band-gap ferroelectric materials before. Moreover, further experiments show that the bulk photovoltaic effect probably comes from the flexoelectric effect which was induced by the stress gradient in strained Bi2Te3 films. And we anticipate that the results are generalizable to other layer-structured or two-dimensional (2-D) materials, e.g., Bi2Se3 and MoS2.

The effect of external mean flow on sound transmission through double-walled cylindrical shells lined with poroelastic material

NASA Astrophysics Data System (ADS)

Zhou, Jie; Bhaskar, Atul; Zhang, Xin

2014-03-01

Sound transmission through a system of double shells, lined with poroelastic material in the presence of external mean flow, is studied. The porous material is modeled as an equivalent fluid because shear wave contributions are known to be insignificant. This is achieved by accounting for the energetically most dominant wave types in the calculations. The transmission characteristics of the sandwich construction are presented for different incidence angles and Mach numbers over a wide frequency range. It is noted that the transmission loss exhibits three dips on the frequency axis as opposed to flat panels where there are only two such frequencies—results are discussed in the light of these observations. Flow is shown to decrease the transmission loss below the ring frequency, but increase this above the ring frequency due to the negative stiffness and the damping effect added by the flow. In the absence of external mean flow, porous material provides superior insulation for most part of the frequency band of interest. However, in the presence of external flow, this is true only below the ring frequency—above this frequency, the presence of air gap in sandwich constructions is the dominant factor that determines the acoustic performance. In the absence of external flow, an air gap always improves sound insulation.

Short-channel field-effect transistors with 9-atom and 13-atom wide graphene nanoribbons.

PubMed

Llinas, Juan Pablo; Fairbrother, Andrew; Borin Barin, Gabriela; Shi, Wu; Lee, Kyunghoon; Wu, Shuang; Yong Choi, Byung; Braganza, Rohit; Lear, Jordan; Kau, Nicholas; Choi, Wonwoo; Chen, Chen; Pedramrazi, Zahra; Dumslaff, Tim; Narita, Akimitsu; Feng, Xinliang; Müllen, Klaus; Fischer, Felix; Zettl, Alex; Ruffieux, Pascal; Yablonovitch, Eli; Crommie, Michael; Fasel, Roman; Bokor, Jeffrey

2017-09-21

Bottom-up synthesized graphene nanoribbons and graphene nanoribbon heterostructures have promising electronic properties for high-performance field-effect transistors and ultra-low power devices such as tunneling field-effect transistors. However, the short length and wide band gap of these graphene nanoribbons have prevented the fabrication of devices with the desired performance and switching behavior. Here, by fabricating short channel (L ch  ~ 20 nm) devices with a thin, high-κ gate dielectric and a 9-atom wide (0.95 nm) armchair graphene nanoribbon as the channel material, we demonstrate field-effect transistors with high on-current (I on  > 1 μA at V d  = -1 V) and high I on /I off  ~ 10 5 at room temperature. We find that the performance of these devices is limited by tunneling through the Schottky barrier at the contacts and we observe an increase in the transparency of the barrier by increasing the gate field near the contacts. Our results thus demonstrate successful fabrication of high-performance short-channel field-effect transistors with bottom-up synthesized armchair graphene nanoribbons.Graphene nanoribbons show promise for high-performance field-effect transistors, however they often suffer from short lengths and wide band gaps. Here, the authors use a bottom-up synthesis approach to fabricate 9- and 13-atom wide ribbons, enabling short-channel transistors with 10 5 on-off current ratio.

Intense photoluminescence from amorphous tantalum oxide films

NASA Astrophysics Data System (ADS)

Zhu, Minmin; Zhang, Zhengjun; Miao, Wei

2006-07-01

Tantalum oxide films were deposited on silicon substrates at a temperature of ˜450°C by heating a pure tantalum foil in a rough vacuum. The films were amorphous in structure and consisted of fully oxidized Ta2O5 and (TaOx, x <2.5) suboxides. This feature resulted in strong visible light emission from the films further oxidized in the air at temperatures of 200-300°C. The mechanism for this photoluminescence behavior of the amorphous tantalum oxide films was also investigated and discussed. This study suggests that wide-band-gap materials could act as effective visible light emitters and provides a simple route to synthesize such materials.

Interactions between graphene oxide and wide band gap semiconductors

NASA Astrophysics Data System (ADS)

Kawa, M.; Podborska, A.; Szaciłowski, K.

2016-09-01

The graphene oxide (GO) and GO@TiO2 nanocomposite have been synthesised by using modified Hummers method and ultrasonics respectively. The materials were characterized by using X-ray diffraction, Fourier transform infrared spectroscopy and UV-Vis absorption spectroscopy. It was found that the interaction between GO and TiO2 affects the average interlayer spacing in carbonaceous material. The formation of bonds between various oxygen-containing functional groups and surface of titanium dioxide was investigated. One of them formed between the quinone structures (occur in graphene oxide) and titanium atoms exhibited 1.5 bond order. Furthermore the charge-transfer processes in GO@TiO2 composite were observed.

Low-Impedance Compact Modulators Capable of Generating Intense Ultra-fast Rising Nanosecond Waveforms

DTIC Science & Technology

2006-10-31

spark gap is shown in Fig. 1. The Blumleins were constructed from copper plates separated by laminated layered Kapton (polyimide) dielectrics. Scaling... convolution factor. The diamond/GaAs heterojunction response is limited to a very thin layer across the cross section between amorphic diamond and GaAs...were fastened to electrode mounts and passed through the cast material of the base before it hardened. A thick kapton laminate 1.2 cm wide separated

Narrow Gap, High Mobility, and Stable Pi Conjugated Polymers

DTIC Science & Technology

2012-09-20

wide-angle X-ray scattering (2D-WAXS) of P5.1 (extruded at 210oC). This trend is reflected in conventional bulk- heterojunction OPV devices as shown...Additives in Molecular Bulk Heterojunction Solar Cells Using a bithiophene capped, isoindigo core, DAD molecule as the donor phase, and PCBM as the...PCE values of 3.7% as illustrated in Figure 11. Figure 11. Combining interface control using MoOx as an electron transport material and PDMS

Prediction of a two-dimensional S3N2 solid for optoelectronic applications

NASA Astrophysics Data System (ADS)

Xiao, Hang; Shi, Xiaoyang; Liao, Xiangbiao; Zhang, Yayun; Chen, Xi

2018-02-01

Two-dimensional materials have attracted tremendous attention for their fascinating electronic, optical, chemical, and mechanical properties. However, the band gaps of most reported two-dimensional (2D) materials are smaller than 2.0 eV, which has greatly restricted their optoelectronic applications in the blue and ultraviolet range of the spectrum. Here, we propose a stable trisulfur dinitride (S3N2 ) 2D crystal that is a covalent network composed solely of S-N σ bonds. The S3N2 crystal is dynamically, thermally, and chemically stable, as confirmed by the computed phonon spectrum and ab initio molecular dynamics simulations. GW calculations show that the S3N2 crystal is a wide, direct band-gap (3.92 eV) semiconductor with a small-hole effective mass. In addition, the band gap of S3N2 structures can be tuned by forming multilayer S3N2 crystals, S3N2 nanoribbons, and S3N2 nanotubes, expanding its potential applications. The anisotropic optical response of the 2D S3N2 crystal is revealed by GW-Bethe-Salpeter-equation calculations. The optical band gap of S3N2 is 2.73 eV and the exciton binding energy of S3N2 is 1.19 eV, showing a strong excitonic effect. Our result not only marks the prediction of a 2D crystal composed of nitrogen and sulfur, but also underpins potential innovations in 2D electronics and optoelectronics.

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.

Oxidation of SiC

NASA Astrophysics Data System (ADS)

Cooper, James A.

1997-03-01

SiC is a wide band gap hexagonal anisotropic semiconductor which is attractive for use in high voltage, high temperature, or high power applications. SiC is also the only compound semiconductor that can be thermally oxidized to form SiO_2, making it possible to construct many conventional MOS devices in this material. The electrical quality of the SiO_2/SiC interface is far from ideal, however, and considerable research is presently directed to understanding and improving this interface. Electrical characterization of the SiC MOS interface is complicated by the wide band gap, since most interface states are energetically too far removed from the conduction or valence bands to respond to electrical stimulation at room temperature. Moreover, very little information is yet available on the properties of the MOS interface on the 4H polytype of SiC (preferred because of it's higher bulk electron mobility) or on interfaces on crystalline surfaces perpendicular to the basal plane (where an equal number of Si and C atoms are present). Finally, electron mobilities in inversion layers on 4H-SiC reported to date are anomolously low, especially in consideration of the relatively high bulk mobilities in this polytype. In this talk we will discuss MOS characterization techniques for wide band gap semiconductors and review the current understanding of the physics of the MOS interface on thermally oxidized SiC.

Fullerene-Free Organic Solar Cells with an Efficiency of 10.2% and an Energy Loss of 0.59 eV Based on a Thieno[3,4-c]Pyrrole-4,6-dione-Containing Wide Band Gap Polymer Donor.

PubMed

Hadmojo, Wisnu Tantyo; Wibowo, Febrian Tri Adhi; Ryu, Du Yeol; Jung, In Hwan; Jang, Sung-Yeon

2017-09-27

Although the combination of wide band gap polymer donors and narrow band gap small-molecule acceptors achieved state-of-the-art performance as bulk heterojunction (BHJ) active layers for organic solar cells, there have been only several of the wide band gap polymers that actually realized high-efficiency devices over >10%. Herein, we developed high-efficiency, low-energy-loss fullerene-free organic solar cells using a weakly crystalline wide band gap polymer donor, PBDTTPD-HT, and a nonfullerene small-molecule acceptor, ITIC. The excessive intermolecular stacking of ITIC is efficiently suppressed by the miscibility with PBDTTPD-HT, which led to a well-balanced nanomorphology in the PBDTTPD-HT/ITIC BHJ active films. The favorable optical, electronic, and energetic properties of PBDTTPD-HT with respect to ITIC achieved panchromatic photon-to-current conversion with a remarkably low energy loss (0.59 eV).

Hydroxynaphthyridine-derived group III metal chelates: wide band gap and deep blue analogues of green Alq3 (tris(8-hydroxyquinolate)aluminum) and their versatile applications for organic light-emitting diodes.

PubMed

Liao, Szu-Hung; Shiu, Jin-Ruei; Liu, Shun-Wei; Yeh, Shi-Jay; Chen, Yu-Hung; Chen, Chin-Ti; Chow, Tahsin J; Wu, Chih-I

2009-01-21

A series of group III metal chelates have been synthesized and characterized for the versatile application of organic light-emitting diodes (OLEDs). These metal chelates are based on 4-hydroxy-1,5-naphthyridine derivates as chelating ligands, and they are the blue version analogues of well-known green fluorophore Alq(3) (tris(8-hydroxyquinolinato)aluminum). These chelating ligands and their metal chelates were easily prepared with an improved synthetic method, and they were facially purified by a sublimation process, which enables the materials to be readily available in bulk quantity and facilitates their usage in OLEDs. Unlike most currently known blue analogues of Alq(3) or other deep blue materials, metal chelates of 4-hydroxy-1,5-naphthyridine exhibit very deep blue fluorescence, wide band gap energy, high charge carrier mobility, and superior thermal stability. Using a vacuum-thermal-deposition process in the fabrication of OLEDs, we have successfully demonstrated that the application of these unusual hydroxynaphthyridine metal chelates can be very versatile and effective. First, we have solved or alleviated the problem of exciplex formation that took place between the hole-transporting layer and hydroxynaphthyridine metal chelates, of which OLED application has been prohibited to date. Second, these deep blue materials can play various roles in OLED application. They can be a highly efficient nondopant deep blue emitter: maximum external quantum efficiency eta(ext) of 4.2%; Commision Internationale de L'Eclairage x, y coordinates, CIE(x,y) = 0.15, 0.07. Compared with Alq(3), Bebq(2) (beryllium bis(benzoquinolin-10-olate)), or TPBI (2,2',2''-(1,3,5-phenylene)tris(1-phenyl-1H-benzimidazole), they are a good electron-transporting material: low HOMO energy level of 6.4-6.5 eV and not so high LUMO energy level of 3.0-3.3 eV. They can be ambipolar and possess a high electron mobility of 10(-4) cm(2)/V s at an electric field of 6.4 x 10(5) V/cm. They are a qualified wide band gap host material for efficient blue perylene (CIE(x,y) = 0.14, 0.17 and maximum eta(ext) 3.8%) or deep blue 9,10-diphenylanthracene (CIE(x,y) = 0.15, 0.06 and maximum eta(ext) 2.8%). For solid state lighting application, they are desirable as a host material for yellow dopant (rubrene) in achieving high efficiency (eta(ext) 4.3% and eta(P) 8.7 lm/W at an electroluminance of 100 cd/m(2) or eta(ext) 3.9% and eta(P) 5.1 lm/W at an electroluminance of 1000 cd/m(2)) white electroluminescence (CIE(x,y) = 0.30, 0.35).

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

The properties of optimal two-dimensional phononic crystals with different material contrasts

NASA Astrophysics Data System (ADS)

Liu, Zong-Fa; Wu, Bin; He, Cun-Fu

2016-09-01

By modifying the spatial distribution of constituent material phases, phononic crystals (PnCs) can be designed to exhibit band gaps within which sound and vibration cannot propagate. In this paper, the developed topology optimization method (TOM), based on genetic algorithms (GAs) and the finite element method (FEM), is proposed to design two-dimensional (2D) solid PnC structures composed of two contrasting elastic materials. The PnCs have the lowest order band gap that is the third band gap for the coupled mode, the first band gap for the shear mode or the XY 34 Z band gap for the mixed mode. Moreover, the effects of the ratios of contrasting material properties on the optimal layout of unit cells and the corresponding phononic band gaps (PBGs) are investigated. The results indicate that the topology of the optimal PnCs and corresponding band gaps varies with the change of material contrasts. The law can be used for the rapid design of desired PnC structures.

Outstanding visible photocatalytic activity of a new mixed bismuth titanatate material

NASA Astrophysics Data System (ADS)

Zambrano, P.; Sayagués, M. J.; Navío, J. A.; Hidalgo, M. C.

2017-02-01

In this work, a new photocatalyst based on bismuth titanates with outstanding visible photocatalytic activity was prepared by a facile hydrothermal method. The synthesised material showed visible activity as high as UV activity of commercial TiO2 P25 under the same experimental conditions for phenol degradation. A wide characterisation of the photocatalyst was performed. The material was composed of three phases; majority of Bi20TiO32 closely interconnected to Bi4Ti3O12 and amorphous TiO2. The high visible activity showed by this material could be ascribed to a combination of several features; i.e. low band gap energy value (2.1 eV), a structure allowing a good separation path for visible photogenerated electron-holes pairs and a relatively high surface area. This photocatalyst appeared as a promising material for solar and visible applications of photocatalysis.

A new class of sonic composites

NASA Astrophysics Data System (ADS)

Munteanu, Ligia; Chiroiu, Veturia; Donescu, Ştefania; Brişan, Cornel

2014-03-01

Transformation acoustics opens a new avenue towards the architecture, modeling and simulation of a new class of sonic composites with scatterers made of various materials and having various shapes embedded in an epoxy matrix. The design of acoustic scatterers is based on the property of Helmholtz equations to be invariant under a coordinate transformation, i.e., a specific spatial compression is equivalent to a new material in a new space. In this paper, the noise suppression for a wide full band-gap of frequencies is discussed for spherical shell scatterers made of auxetic materials (materials with negative Poisson's ratio). The original domain consists of spheres made from conventional foams with positive Poisson's ratio. The spatial compression is controlled by the coordinate transformation, and leads to an equivalent domain filled with an auxetic material. The coordinate transformation is strongly supported by the manufacturing of auxetics which is based on the pore size reduction through radial compression molds.

An efficient descriptor model for designing materials for solar cells

NASA Astrophysics Data System (ADS)

Alharbi, Fahhad H.; Rashkeev, Sergey N.; El-Mellouhi, Fedwa; Lüthi, Hans P.; Tabet, Nouar; Kais, Sabre

2015-11-01

An efficient descriptor model for fast screening of potential materials for solar cell applications is presented. It works for both excitonic and non-excitonic solar cells materials, and in addition to the energy gap it includes the absorption spectrum (α(E)) of the material. The charge transport properties of the explored materials are modelled using the characteristic diffusion length (Ld) determined for the respective family of compounds. The presented model surpasses the widely used Scharber model developed for bulk heterojunction solar cells. Using published experimental data, we show that the presented model is more accurate in predicting the achievable efficiencies. To model both excitonic and non-excitonic systems, two different sets of parameters are used to account for the different modes of operation. The analysis of the presented descriptor model clearly shows the benefit of including α(E) and Ld in view of improved screening results.

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.

Effect of Rare Earth Elements (Er, Ho) on Semi-Metallic Materials (ScN) in an Applied Electric Field

NASA Technical Reports Server (NTRS)

Kim, Hyunjung; Park, Yeonjoon; King, Glen C.; Lee, Kunik; Choi, Sang H.

2012-01-01

The development of materials and fabrication technology for field-controlled spectrally active optics is essential for applications such as membrane optics, filters for LIDARs, windows for sensors, telescopes, spectroscopes, cameras and flat-panel displays. The dopants of rare earth elements, in a host of optical systems, create a number of absorption and emission band structures and can easily be incorporated into many high quality crystalline and amorphous hosts. In wide band-gap semiconductors like ScN, the existing deep levels can capture or emit the mobile charges, and can be ionized with the loss or capture of the carriers which are the fundamental basis of concept for smart optic materials. The band gap shrinkage or splitting with dopants supports the possibility of this concept. In the present work, a semi-metallic material (ScN) was doped with rare earth elements (Er, Ho) and tested under an applied electric field to characterize spectral and refractive index shifts by either Stark or Zeeman Effect. These effects can be verified using the UV-Vis spectroscopy, the Hall Effect measurement and the ellipsometric spectroscopy. The optical band gaps of ScN doped with Er and doped with Ho were experimentally estimated as 2.33eV and 2.24eV ( 0.2eV) respectively. This is less than that of undoped ScN (2.5 0.2eV). The red-shifted absorption onset is a direct evidence for the decrease of band gap energy (Eg), and the broadening of valence band states is attributable to the doping cases. A decrease in refractive index with an applied field was observed as a small shift in absorption coefficient using a variable angle spectroscopic ellipsometer. In the presence of an electric field, mobile carriers are redistributed within the space charge region (SCR) to produce this electro-refractive effect. The shift in refractive index is also affected by the density and location of deep potential wells within the SCR. In addition, the microstructure change was observed by a TEM analysis. These results give an insight for future applications for the field-controlled spectrally active material systems.

Electrical and Optical Tunability in All-Inorganic Halide Perovskite Alloy Nanowires.

PubMed

Lei, Teng; Lai, Minliang; Kong, Qiao; Lu, Dylan; Lee, Woochul; Dou, Letian; Wu, Vincent; Yu, Yi; Yang, Peidong

2018-06-13

Alloying different semiconductors is a powerful approach to tuning the optical and electronic properties of semiconductor materials. In halide perovskites (ABX 3 ), alloys with different anions have been widely studied, and great band gap tunability in the visible range has been achieved. However, perovskite alloys with different cations at the "B" site are less understood due to the synthetic challenges. Herein, we first have developed the synthesis of single-crystalline CsPb x Sn 1- x I 3 nanowires (NWs). The electronic band gaps of CsPb x Sn 1- x I 3 NWs can be tuned from 1.3 to 1.78 eV by varying the Pb/Sn ratio, which leads to the tunable photoluminescence (PL) in the near-infrared range. More importantly, we found that the electrical conductivity increases as more Sn 2+ is alloyed with Pb 2+ , possibly due to the increase of charge carrier concentration when more Sn 2+ is introduced. The wide tunability of the optical and electronic properties makes CsPb x Sn 1- x I 3 alloy NWs promising candidates for future optoelectronic device applications.

Method for implantation of high dopant concentrations in wide band gap materials

DOEpatents

Usov, Igor [Los Alamos, NM; Arendt, Paul N [Los Alamos, NM

2009-09-15

A method that combines alternate low/medium ion dose implantation with rapid thermal annealing at relatively low temperatures. At least one dopant is implanted in one of a single crystal and an epitaxial film of the wide band gap compound by a plurality of implantation cycles. The number of implantation cycles is sufficient to implant a predetermined concentration of the dopant in one of the single crystal and the epitaxial film. Each of the implantation cycles includes the steps of: implanting a portion of the predetermined concentration of the one dopant in one of the single crystal and the epitaxial film; annealing one of the single crystal and the epitaxial film and implanted portion at a predetermined temperature for a predetermined time to repair damage to one of the single crystal and the epitaxial film caused by implantation and activates the implanted dopant; and cooling the annealed single crystal and implanted portion to a temperature of less than about 100.degree. C. This combination produces high concentrations of dopants, while minimizing the defect concentration.

Efficient photocatalytic degradation of perfluorooctanoic acid by a wide band gap p-block metal oxyhydroxide InOOH

NASA Astrophysics Data System (ADS)

Xu, Jingjing; Wu, Miaomiao; Yang, Jingwen; Wang, Zhengmei; Chen, Mindong; Teng, Fei

2017-09-01

In this work, we prepared a new wide band gap semiconductor, p-block metal oxyhydroxide InOOH, which exhibits efficient activity for perfluorooctanoic acid (PFOA) degradation under mild conditions and UV light irradiation. The apparent rate constant for PFOA degradation by InOOH is 27.6 times higher than that for P25 titania. Results show that ionized PFOA (C7F15COO-) can be adsorbed much more efficiently on the surface of InOOH than P25. Then, the adsorbed C7F15COO- can be decomposed directly by photo-generated holes to form C7F15COOrad radicals. This process is the key step for the photocalytic degradation of PFOA. Major degradation intermediates, fluoride ions and perfluorinated carboxylic acids (PFCAs) with shorter chain lengths were detected during PFOA degradation. A possible pathway for photocatalytic degradation of PFOA is proposed based on the experimental results. Therefore, this studies indicates a potential new material and method for the efficient treatment of PFCA pollutants under mild conditions.

Sol-gel synthesis and optical properties of titanium dioxide thin film

NASA Astrophysics Data System (ADS)

Ullah, Irfan; Khattak, Shaukat Ali; Ahmad, Tanveer; Saman; Ludhi, Nayab Ali

2018-03-01

The titanium dioxide (TiO2) is synthesized by sol-gel method using titanium-tetra-iso-propoxide (TTIP) as a starting material, and deposited on the pre-cleaned glass substrate using spin coating technique at optimized parameters. Energy dispersive X-ray (EDX) spectroscopy confirms successful TiO2 growth. The optical properties concerning the transmission and absorption spectra show 85% transparency and 3.28 eV wide optical band gap for indirect transition, calculated from absorbance. The exponential behavior of absorption edge is observed and attributed to the localized states electronic transitions, curtailed in the indirect band gap of the thin film. The film reveals decreasing refractive index with increasing wavelength. The photoluminescence (PL) study ascertains that luminescent properties are due to the surface defects.

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.

Polymer Assisted Functional Ceramic Nanofibrous Structures for Potential Optoelectronic and Photocatalytic Applications

NASA Astrophysics Data System (ADS)

Aykut, Yakup

The use of fossil fuels adversely effects the environment and hence increases global warming. On the other hand the lack of fuel reservoirs triggers people to find environmentally friendly new energy sources. Solar cell technology is one of the developing energy production technologies in green productions. Currently, many solar cells are made of highly purified silicon crystals. However silicon based solar cells have high energy conversion efficiency, they are highly brittle, expensive, and time consuming during the fabrication process. Organic and metal oxide based photovoltaic materials are a more cost-effective alternative to silicon based solar cells. In ceramic materials, Titanium dioxide (TiO2), zinc oxide (ZnO) and magnesium zinc oxide (MgxZn 1-xO) have intensive research interest owing to their optoelectronic and photocatalytic properties, and they have been used in dye sensitized solar cells as electron acceptor layer due to their high band gap properties and having low conduction band levels than electron donor dye molecules or quantum dots. On the other hand, energy band levels of the ceramic materials are considerable affected by their crystal microstructures, shapes and doping materials. Because of their high surface to volume ratio, nanofibers are suitable as active energy conversions layers in organic and dye sensitized solar cells. Using nanofibrous ceramic structure instead of film provides higher energy conversion efficiency since the high surface areas of the electrospun mats may accommodate a greater concentration of dye molecules or quantum dots, which could result in greater efficiency of electron transfer within the material, as compared to traditional film-based technologies. Also, the continuous structure of nanofibers may allow for effective electron transfer as a result of the direct conduction pathway of the photoelectrons along the fibers. Moreover, 3D structures of nanofibrous mat allow scattering and absorbing the photons multiple times. Sol-Gel electrospinning procedure has been widely used to obtain ceramic nanofibers. Briefly, at sol-gel electrospinning procedure, a carrier polymer and ceramic precursor is dissolved in an appropriate solvent, and polymer/ceramic precursor composite nanofibers are produced with a following electrospinning process. Then, as spun nanofibers are calcined at high temperatures to remove polymer and other organic residues from the fibers and convert ceramic precursor into ceramic nanofibers. We investigate temperature dependent crystal phase transformations of electrospun TiO2 nanofibers regardless of other parameters and observed their microstructures and optical properties due to different calcination temperatures. Quantum dots are semi conductive metallic nanocrystals with very wide light absorption range in UV, visible and even in near-infrared regions depending on the size of the quantum dots. On the other hand, TiO2 is a high band gap semiconductor material and absorbs the light in UV range that limits its photovoltaic applications. In order to extend its light absorption through visible region, we sensitized and incorporated low band gap CdSe quantum dot on electrospun TiO2 nanofibers. Zinc oxide (ZnO) is another high band gap ceramic materials with promising optical properties have been used for photonic applications. Intrinsic lattice defects in ZnO are one of the main limitation factors that affect the device performance tremendously and could be controlled due to fabrication process. We investigated the effect of different type of surfactants with different charge groups on fiber morphology, microstructure and optical properties of sol-gel electrospun ZnO nanofibers. Finally, in order to tune band gap energy level of ZnO nanofibers to higher values, we doped Mg2+ into ZnO nanofibers. Because Zn2+ and Mg2+ have similar atomic radii, some of Zn2+ ions are replaced with Mg 2+ ions in the structure to produce different "x" value of MgxZn1-xO due to amount of Mg content. We produced tuned band gap MgxZn1-xO nanofibers via sol-gel electrospinning.

Earhart Propeller in Saturn A Ring

NASA Image and Video Library

2017-03-30

The propeller informally named "Earhart" is seen in this view from NASA's Cassini spacecraft at much higher resolution than ever before. This view, obtained on March 22, 2017, is the second time Cassini has deliberately targeted an individual propeller for close-up viewing during its ring-grazing orbits, after its images of Santos-Dumont (PIA21433) a month earlier. The biggest known propeller, informally named "Bleriot," is slated for the third and final propeller close-up in April 2017. Propellers are disturbances in the ring caused by a central moonlet. The moonlet itself would be a few pixels wide in this view, but it is difficult to distinguish from (and may be obscured by) the disturbed ring material that surrounds it. (See PIA20525 for more info on propellers.) The detailed structure of the Earhart propeller, as seen here, differs from that of Santos-Dumont. It is not clear whether these differences have to do with intrinsic differences between Earhart and Santos-Dumont, or whether they have to do with different viewing angles or differences in where the propellers were imaged in their orbits around Saturn. Earhart is situated very close to the 200-mile-wide (320-kilometer-wide) Encke Gap, which is held open by the much larger moon Pan. In this view, half of the Encke Gap is visible as the dark region at right. The gap and the propeller are a study in contrasts. The propeller is nothing more than Earhart's attempt to open a gap like Encke using its gravity. However, Earhart's attempt is thwarted by the mass of the ring, which fills in the nascent gap before it can extend very far. Pan is a few thousand times more massive than Earhart, which enables it to maintain a gap that extends all the way around the ring. To the left of the propeller are wave features in the rings caused by the moons Pandora, Prometheus and Pan. The visible-light image was acquired by the Cassini narrow-angle camera at a distance of 69,183 miles (111,340 kilometers) from the propeller feature. Image scale is 0.4 mile (670 meters) per pixel in the radial, or outward-from-Saturn, direction. The view looks toward the sunlit side of the rings. https://photojournal.jpl.nasa.gov/catalog/PIA21437

Innovative Long Wavelength Infrared Detector Workshop Proceedings

DTIC Science & Technology

1995-12-01

passivation approaches: - ZnS, S102 - Native ( anodic ) oxide , sulphide or fluoride - Wide-gap HgCd1Te 64 The Hg,.Cd.T Semiconductor Alay Systm...distribution of minor atmospheric gases such as methanle, carbon monoxide and nitrous oxide . & Surface albedo. 9. Snow and ice cover. 10. Outgoing long...bulk-grown Hg,.Cd.Te material: x - uniformity: Ax = ± 0.0005 -, A (77 K, 12.5 ,m) ± 0.1 Am Electrical purity: I x 10" cm-f "* Passivation by anodic

Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis

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

Blank, Beatrix; Kirchartz, Thomas; Lany, Stephan

The success of recently discovered absorber materials for photovoltaic applications has been generating increasing interest in systematic materials screening over the last years. However, the key for a successful materials screening is a suitable selection metric that goes beyond the Shockley-Queisser theory that determines the thermodynamic efficiency limit of an absorber material solely by its band-gap energy. Here, we develop a selection metric to quantify the potential photovoltaic efficiency of a material. Our approach is compatible with detailed balance and applicable in computational and experimental materials screening. We use the complex refractive index to calculate radiative and nonradiative efficiency limitsmore » and the respective optimal thickness in the high mobility limit. We also compare our model to the widely applied selection metric by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] with respect to their dependence on thickness, internal luminescence quantum efficiency, and refractive index. Finally, the model is applied to complex refractive indices calculated via electronic structure theory.« less

Selection Metric for Photovoltaic Materials Screening Based on Detailed-Balance Analysis

DOE PAGES

Blank, Beatrix; Kirchartz, Thomas; Lany, Stephan; ...

2017-08-31

The success of recently discovered absorber materials for photovoltaic applications has been generating increasing interest in systematic materials screening over the last years. However, the key for a successful materials screening is a suitable selection metric that goes beyond the Shockley-Queisser theory that determines the thermodynamic efficiency limit of an absorber material solely by its band-gap energy. Here, we develop a selection metric to quantify the potential photovoltaic efficiency of a material. Our approach is compatible with detailed balance and applicable in computational and experimental materials screening. We use the complex refractive index to calculate radiative and nonradiative efficiency limitsmore » and the respective optimal thickness in the high mobility limit. We also compare our model to the widely applied selection metric by Yu and Zunger [Phys. Rev. Lett. 108, 068701 (2012)] with respect to their dependence on thickness, internal luminescence quantum efficiency, and refractive index. Finally, the model is applied to complex refractive indices calculated via electronic structure theory.« 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

Structural colored liquid membrane without angle dependence.

PubMed

Takeoka, Yukikazu; Honda, Masaki; Seki, Takahiro; Ishii, Masahiko; Nakamura, Hiroshi

2009-05-01

We have demonstrated for the first time that condensed gel particle suspensions in amorphous-like states display structural color with low angle dependence. This finding is in contrast to the common understanding that a periodic dielectric structure is fundamental to photonic band gap (PBG) production, and it validates the theory that a "tight bonding model" that is applicable to semiconductor systems can also be applied to photonic systems. More practically, this structural colored suspension represents a promising new material for the manufacture of reflective full-color displays with a wide viewing angle and nonfading color materials. This liquid system shows promise as a display material because electronic equipment used for display systems can easily be filled with the liquid in the same way that liquid crystals are currently used.

Organic photovoltaic cell incorporating electron conducting exciton blocking layers

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

Forrest, Stephen R.; Lassiter, Brian E.

2014-08-26

The present disclosure relates to photosensitive optoelectronic devices including a compound blocking layer located between an acceptor material and a cathode, the compound blocking layer including: at least one electron conducting material, and at least one wide-gap electron conducting exciton blocking layer. For example, 3,4,9,10 perylenetetracarboxylic bisbenzimidazole (PTCBI) and 1,4,5,8-napthalene-tetracarboxylic-dianhydride (NTCDA) function as electron conducting and exciton blocking layers when interposed between the acceptor layer and cathode. Both materials serve as efficient electron conductors, leading to a fill factor as high as 0.70. By using an NTCDA/PTCBI compound blocking layer structure increased power conversion efficiency is achieved, compared to anmore » analogous device using a conventional blocking layers shown to conduct electrons via damage-induced midgap states.« less

Self-amplified photo-induced gap quenching in a correlated electron material

PubMed Central

Mathias, S.; Eich, S.; Urbancic, J.; Michael, S.; Carr, A. V.; Emmerich, S.; Stange, A.; Popmintchev, T.; Rohwer, T.; Wiesenmayer, M.; Ruffing, A.; Jakobs, S.; Hellmann, S.; Matyba, P.; Chen, C.; Kipp, L.; Bauer, M.; Kapteyn, H. C.; Schneider, H. C.; Rossnagel, K.; Murnane, M. M.; Aeschlimann, M.

2016-01-01

Capturing the dynamic electronic band structure of a correlated material presents a powerful capability for uncovering the complex couplings between the electronic and structural degrees of freedom. When combined with ultrafast laser excitation, new phases of matter can result, since far-from-equilibrium excited states are instantaneously populated. Here, we elucidate a general relation between ultrafast non-equilibrium electron dynamics and the size of the characteristic energy gap in a correlated electron material. We show that carrier multiplication via impact ionization can be one of the most important processes in a gapped material, and that the speed of carrier multiplication critically depends on the size of the energy gap. In the case of the charge-density wave material 1T-TiSe2, our data indicate that carrier multiplication and gap dynamics mutually amplify each other, which explains—on a microscopic level—the extremely fast response of this material to ultrafast optical excitation. PMID:27698341

All-optical band engineering of gapped Dirac materials

NASA Astrophysics Data System (ADS)

Kibis, O. V.; Dini, K.; Iorsh, I. V.; Shelykh, I. A.

2017-03-01

We demonstrate theoretically that the interaction of electrons in gapped Dirac materials (gapped graphene and transition-metal dichalchogenide monolayers) with a strong off-resonant electromagnetic field (dressing field) substantially renormalizes the band gaps and the spin-orbit splitting. Moreover, the renormalized electronic parameters drastically depend on the field polarization. Namely, a linearly polarized dressing field always decreases the band gap (and, particularly, can turn the gap into zero), whereas a circularly polarized field breaks the equivalence of valleys in different points of the Brillouin zone and can both increase and decrease corresponding band gaps. As a consequence, the dressing field can serve as an effective tool to control spin and valley properties of the materials and be potentially exploited in optoelectronic applications.

Evidence for Residual Material in Accretion Disk Gaps: CO Fundamental Emission from the T Tauri Spectroscopic Binary DQ Tauri

DTIC Science & Technology

2001-04-10

for gas from the circumbinary disk to cross disk gaps in the...00-00-2001 to 00-00-2001 4. TITLE AND SUBTITLE Evidence for Residual Material in Accretion Disk Gaps : CO Fundamental Emission from the T Tauri...MATERIAL IN ACCRETION DISK GAPS 455 type of modulated, or pulsed, accretion predicted by Arty- mowicz & Lubow (1996) for an eccentric, equal mass

Vertical power MOS transistor as a thermoelectric quasi-nanowire device

NASA Astrophysics Data System (ADS)

Roizin, Gregory; Beeri, Ofer; Peretz, Mor Mordechai; Gelbstein, Yaniv

2016-12-01

Nano-materials exhibit superior performance over bulk materials in a variety of applications such as direct heat to electricity thermoelectric generators (TEGs) and many more. However, a gap still exists for the integration of these nano-materials into practical applications. This study explores the feasibility of utilizing the advantages of nano-materials' thermo-electric properties, using regular bulk technology. Present-day TEGs are often applied by dedicated thermoelectric materials such as semiconductor alloys (e.g., PbTe, BiTe) whereas the standard semiconductor materials such as the doped silicon have not been widely addressed, with limited exceptions of nanowires. This study attempts to close the gap between the nano-materials' properties and the well-established bulk devices, approached for the first time by exploiting the nano-metric dimensions of the conductive channel in metal-oxide-semiconductor (MOS) structures. A significantly higher electrical current than expected from a bulk silicon device has been experimentally measured as a result of the application of a positive gate voltage and a temperature gradient between the "source" and the "drain" terminals of a commercial NMOS transistor. This finding implies on a "quasi-nanowire" behaviour of the transistor channel, which can be easily controlled by the transistor's gate voltage that is applied. This phenomenon enables a considerable improvement of silicon based TEGs, fabricated by traditional silicon technology. Four times higher ZT values (TEG quality factor) compared to conventional bulk silicon have been observed for an off-the-shelf silicon device. By optimizing the device, it is believed that even higher ZT values can be achieved.

Opto-electronic properties of P-doped nc-Si–QD/a-SiC:H thin films as foundation layer for all-Si solar cells in superstrate configuration

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

Kar, Debjit; Das, Debajyoti, E-mail: erdd@iacs.res.in

2016-07-14

With the advent of nc-Si solar cells having improved stability, the efficient growth of nc-Si i-layer of the top cell of an efficient all-Si solar cell in the superstrate configuration prefers nc-Si n-layer as its substrate. Accordingly, a wide band gap and high conducting nc-Si alloy material is a basic requirement at the n-layer. Present investigation deals with the development of phosphorous doped n-type nanocrystalline silicon quantum dots embedded in hydrogenated amorphous silicon carbide (nc-Si–QD/a-SiC:H) hetero-structure films, wherein the optical band gap can be widened by the presence of Si–C bonds in the amorphous matrix and the embedded high densitymore » tiny nc-Si–QDs could provide high electrical conductivity, particularly in P-doped condition. The nc-Si–QDs simultaneously facilitate further widening of the optical band gap by virtue of the associated quantum confinement effect. A complete investigation has been made on the electrical transport phenomena involving charge transfer by tunneling and thermionic emission prevailing in n-type nc-Si–QD/a-SiC:H thin films. Their correlation with different phases of the specific heterostructure has been carried out for detailed understanding of the material, in order to improve its device applicability. The n-type nc-Si–QD/a-SiC:H films exhibit a thermally activated electrical transport above room temperature and multi-phonon hopping (MPH) below room temperature, involving defects in the amorphous phase and the grain-boundary region. The n-type nc-Si–QD/a-SiC:H films grown at ∼300 °C, demonstrating wide optical gap ∼1.86–1.96 eV and corresponding high electrical conductivity ∼4.5 × 10{sup −1}–1.4 × 10{sup −2} S cm{sup −1}, deserve to be an effective foundation layer for the top nc-Si sub-cell of all-Si solar cells in n-i-p structure with superstrate configuration.« less

Opto-electronic properties of P-doped nc-Si-QD/a-SiC:H thin films as foundation layer for all-Si solar cells in superstrate configuration

NASA Astrophysics Data System (ADS)

Kar, Debjit; Das, Debajyoti

2016-07-01

With the advent of nc-Si solar cells having improved stability, the efficient growth of nc-Si i-layer of the top cell of an efficient all-Si solar cell in the superstrate configuration prefers nc-Si n-layer as its substrate. Accordingly, a wide band gap and high conducting nc-Si alloy material is a basic requirement at the n-layer. Present investigation deals with the development of phosphorous doped n-type nanocrystalline silicon quantum dots embedded in hydrogenated amorphous silicon carbide (nc-Si-QD/a-SiC:H) hetero-structure films, wherein the optical band gap can be widened by the presence of Si-C bonds in the amorphous matrix and the embedded high density tiny nc-Si-QDs could provide high electrical conductivity, particularly in P-doped condition. The nc-Si-QDs simultaneously facilitate further widening of the optical band gap by virtue of the associated quantum confinement effect. A complete investigation has been made on the electrical transport phenomena involving charge transfer by tunneling and thermionic emission prevailing in n-type nc-Si-QD/a-SiC:H thin films. Their correlation with different phases of the specific heterostructure has been carried out for detailed understanding of the material, in order to improve its device applicability. The n-type nc-Si-QD/a-SiC:H films exhibit a thermally activated electrical transport above room temperature and multi-phonon hopping (MPH) below room temperature, involving defects in the amorphous phase and the grain-boundary region. The n-type nc-Si-QD/a-SiC:H films grown at ˜300 °C, demonstrating wide optical gap ˜1.86-1.96 eV and corresponding high electrical conductivity ˜4.5 × 10-1-1.4 × 10-2 S cm-1, deserve to be an effective foundation layer for the top nc-Si sub-cell of all-Si solar cells in n-i-p structure with superstrate configuration.

Low temperature RF plasma nitriding of self-organized TiO2 nanotubes for effective bandgap reduction

NASA Astrophysics Data System (ADS)

Bonelli, Thiago Scremin; Pereyra, Inés

2018-06-01

Titanium dioxide is a widely studied semiconductor material found in many nanostructured forms, presenting very interesting properties for several applications, particularly photocatalysis. TiO2 nanotubes have a high surface-to-volume ratio and functional electronic properties for light harvesting. Despite these manifold advantages, TiO2 photocatalytic activity is limited to UV radiation due to its large band gap. In this work, TiO2 nanotubes produced by electrochemical anodization were submitted to plasma nitriding processes in a PECVD reactor. The plasma parameters were evaluated to find the best conditions for gap reduction, in order to increase their photocatalytic activity. The pressure and RF power density were varied from 0.66 to 2.66 mbar and 0.22 to 3.51 W/cm2 respectively. The best gap reduction, to 2.80 eV, was achieved using a pressure of 1.33 mbar and 1.75 W/cm2 RF power at 320 °C, during a 2-h process. This leads to a 14% reduction in the band gap value and an increase of 25.3% in methylene blue reduction, doubling the range of solar photons absorption from 5 to 10% of the solar spectrum.

Evidence-based decision-making 7: Knowledge translation.

PubMed

Manns, Braden J

2015-01-01

There is a significant gap between what is known and what is implemented by key stakeholders in practice (the evidence to practice gap). The primary purpose of knowledge translation is to address this gap, bridging evidence to clinical practice. The knowledge to action cycle is one framework for knowledge translation that integrates policy-makers throughout the research cycle. The knowledge to action cycle begins with the identification of a problem (usually a gap in care provision). After identification of the problem, knowledge creation is undertaken, depicted at the center of the cycle as a funnel. Knowledge inquiry is at the wide end of the funnel, and moving down the funnel, the primary data is synthesized into knowledge products in the form of educational materials, guidelines, decision aids, or clinical pathways. The remaining components of the knowledge to action cycle refer to the action of applying the knowledge that has been created. This includes adapting knowledge to local context, assessing barriers to knowledge use, selecting, tailoring implementing interventions, monitoring knowledge use, evaluating outcomes, and sustaining knowledge use. Each of these steps is connected by bidirectional arrows and ideally involves healthcare decision-makers and key stakeholders at each transition.

Band gaps in grid structure with periodic local resonator subsystems

NASA Astrophysics Data System (ADS)

Zhou, Xiaoqin; Wang, Jun; Wang, Rongqi; Lin, Jieqiong

2017-09-01

The grid structure is widely used in architectural and mechanical field for its high strength and saving material. This paper will present a study on an acoustic metamaterial beam (AMB) based on the normal square grid structure with local resonators owning both flexible band gaps and high static stiffness, which have high application potential in vibration control. Firstly, the AMB with variable cross-section frame is analytically modeled by the beam-spring-mass model that is provided by using the extended Hamilton’s principle and Bloch’s theorem. The above model is used for computing the dispersion relation of the designed AMB in terms of the design parameters, and the influences of relevant parameters on band gaps are discussed. Then a two-dimensional finite element model of the AMB is built and analyzed in COMSOL Multiphysics, both the dispersion properties of unit cell and the wave attenuation in a finite AMB have fine agreement with the derived model. The effects of design parameters of the two-dimensional model in band gaps are further examined, and the obtained results can well verify the analytical model. Finally, the wave attenuation performances in three-dimensional AMBs with equal and unequal thickness are presented and discussed.

A versatile approach to organic photovoltaics evaluation using white light pulse and microwave conductivity.

PubMed

Saeki, Akinori; Yoshikawa, Saya; Tsuji, Masashi; Koizumi, Yoshiko; Ide, Marina; Vijayakumar, Chakkooth; Seki, Shu

2012-11-21

State-of-the-art low band gap conjugated polymers have been investigated for application in organic photovoltaic cells (OPVs) to achieve efficient conversion of the wide spectrum of sunlight into electricity. A remarkable improvement in power conversion efficiency (PCE) has been achieved through the use of innovative materials and device structures. However, a reliable technique for the rapid screening of the materials and processes is a prerequisite toward faster development in this area. Here we report the realization of such a versatile evaluation technique for bulk heterojunction OPVs by the combination of time-resolved microwave conductivity (TRMC) and submicrosecond white light pulse from a Xe-flash lamp. Xe-flash TRMC allows examination of the OPV active layer without requiring fabrication of the actual device. The transient photoconductivity maxima, involving information on generation efficiency, mobility, and lifetime of charge carriers in four well-known low band gap polymers blended with phenyl-C(61)-butyric acid methyl ester (PCBM), were confirmed to universally correlate with the PCE divided by the open circuit voltage (PCE/V(oc)), offering a facile way to predict photovoltaic performance without device fabrication.

Plasma Gradient Piston: a new approach to precision pulse shaping

NASA Astrophysics Data System (ADS)

Prisbrey, Shon T.

2011-10-01

We have successfully developed a method to create shaped pressure drives from large shocks that can be applied to a wide variety of experimental platforms. The method consists of transforming a large shock or blast wave into a ramped pressured drive by utilizing a graded density reservoir that unloads across a gap and stagnates against the sample being studied. The utilization of a graded density reservoir, different materials, and a gap transforms the energy in the initial large shock into a quasi-isentropic ramped compression. Control of the ramp history is via the size of the initial shock, the chosen reservoir materials, their densities, the thickness of each density layer, and the gap size. There are two keys to utilizing this approach to create ramped drives: the ability to produce a large shock, and making the layered density reservoir. A number of facilities can produce the strong initial shock (Z, Omega, NIF, Phoenix, high explosives, NIKE, LMJ, pulsed power,...). We have demonstrated ramped drives from 0.5 to 1.5 Mbar utilizing a large shock created at the Omega laser facility. We recently concluded a pair of NIF drive shots where we successfully converted a hohlraum-generated shock into a stepped, ramped pressure drive with a peak pressure of ~4 - 5 Mbar in a Ta sample. We will explain the basic concepts needed for producing a ramped pressure drive, compare experimental data with simulations from Omega (Pmax ~ 1 Mbar) and NIF (Pmax ~ 5-10 Mbar), and present designs for ramped, staged-shock designs up to Pmax ~ 30 Mbar. The approach that we have developed enables precision pulse shaping of the drive (applied pressure vs. time) via target characteristics, as opposed to tailoring laser power vs time or Z-pinch facility current vs time. This enables ramped, quasi-isentropic materials studies to be performed on a wide variety of HED facilities. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. LLNL-ABS-490532.

Design of radial phononic crystal using annular soft material with low-frequency resonant elastic structures

NASA Astrophysics Data System (ADS)

Gao, Nansha; Wu, Jiu Hui; Yu, Lie; Xin, Hang

2016-10-01

Using FEM, we theoretically study the vibration properties of radial phononic crystal (RPC) with annular soft material. The band structures, transmission spectra, and displacement fields of eigenmode are given to estimate the starting and cut-off frequency of band gaps. Numerical calculation results show that RPC with annular soft material can yield low-frequency band gaps below 350 Hz. Annular soft material decreases equivalent stiffness of the whole structure effectively, and makes corresponding band gaps move to the lower frequency range. Physical mechanism behind band gaps is the coupling effect between long or traveling wave in plate matrix and the vibrations of corrugations. By changing geometrical dimensions of plate thickness e, the length of silicone rubber h2, and the corrugation width b, we can control the location and width of the first band gap. These research conclusions of RPC structure with annular soft material can potentially be applied to optimize band gaps, generate filters, and design acoustic devices.

Cyclic mechanical loading promotes bacterial penetration along composite restoration marginal gaps

PubMed Central

Khvostenko, D.; Salehi, S.; Naleway, S. E.; Hilton, T. J.; Ferracane, J. L.; Mitchell, J. C.; Kruzic, J. J.

2015-01-01

Objectives Secondary caries is the most common reason for composite restoration replacement and usually forms between dentin and the filling. The objective of this study was to investigate the combined effect of cyclic loading and bacterial exposure on bacterial penetration into gaps at the interface between dentin and resin composite restorative material using a novel bioreactor system and test specimen design. Methods Human molars were machined into 3 mm thick disks with 2 mm deep × 5 mm diameter cavity preparations into which composite restorations were placed. A ∼15-30 micrometer (small) or ∼300 micrometer wide (large) dentin-restoration gap was introduced along half of the interface between the dentin and restoration. Streptococcus mutans UA 159 biofilms were grown on each sample prior to testing in a bioreactor both with and without cyclic loading. Both groups of samples were tested for 2 weeks and post-test biofilm viability was confirmed with a live-dead assay. Samples were fixed, mounted and cross-sectioned to reveal the gaps and observe the depth of bacterial penetration. Results It was shown that for large gap samples the bacteria easily penetrated to the full depth of the gap independent of loading or non-loading conditions. The results for all cyclically loaded small gap samples show a consistently deep bacterial penetration down 100% of the gap while the average penetration depth was only 67% for the non-loaded samples with only two of six samples reaching 100%. Significance A new bioreactor was developed that allows combining cyclic mechanical loading and bacterial exposure of restored teeth for bacterial biofilm and demineralization studies. Cyclic loading was shown to aid bacterial penetration into narrow marginal gaps, which could ultimately promote secondary caries formation. PMID:25900624

Transparent conducting oxide induced by liquid electrolyte gating

NASA Astrophysics Data System (ADS)

ViolBarbosa, Carlos; Karel, Julie; Kiss, Janos; Gordan, Ovidiu-dorin; Altendorf, Simone G.; Utsumi, Yuki; Samant, Mahesh G.; Wu, Yu-Han; Tsuei, Ku-Ding; Felser, Claudia; Parkin, Stuart S. P.

2016-10-01

Optically transparent conducting materials are essential in modern technology. These materials are used as electrodes in displays, photovoltaic cells, and touchscreens; they are also used in energy-conserving windows to reflect the infrared spectrum. The most ubiquitous transparent conducting material is tin-doped indium oxide (ITO), a wide-gap oxide whose conductivity is ascribed to n-type chemical doping. Recently, it has been shown that ionic liquid gating can induce a reversible, nonvolatile metallic phase in initially insulating films of WO3. Here, we use hard X-ray photoelectron spectroscopy and spectroscopic ellipsometry to show that the metallic phase produced by the electrolyte gating does not result from a significant change in the bandgap but rather originates from new in-gap states. These states produce strong absorption below ˜1 eV, outside the visible spectrum, consistent with the formation of a narrow electronic conduction band. Thus WO3 is metallic but remains colorless, unlike other methods to realize tunable electrical conductivity in this material. Core-level photoemission spectra show that the gating reversibly modifies the atomic coordination of W and O atoms without a substantial change of the stoichiometry; we propose a simple model relating these structural changes to the modifications in the electronic structure. Thus we show that ionic liquid gating can tune the conductivity over orders of magnitude while maintaining transparency in the visible range, suggesting the use of ionic liquid gating for many applications.

Opening complete band gaps in two dimensional locally resonant phononic crystals

NASA Astrophysics Data System (ADS)

Zhou, Xiaoling; Wang, Longqi

2018-05-01

Locally resonant phononic crystals (LRPCs) which have low frequency band gaps attract a growing attention in both scientific and engineering field recently. Wide complete locally resonant band gaps are the goal for researchers. In this paper, complete band gaps are achieved by carefully designing the geometrical properties of the inclusions in two dimensional LRPCs. The band structures and mechanisms of different types of models are investigated by the finite element method. The translational vibration patterns in both the in-plane and out-of-plane directions contribute to the full band gaps. The frequency response of the finite periodic structures demonstrate the attenuation effects in the complete band gaps. Moreover, it is found that the complete band gaps can be further widened and lowered by increasing the height of the inclusions. The tunable properties by changing the geometrical parameters provide a good way to open wide locally resonant band gaps.

Investigation of Various Active Layers for Their Performance on Organic Solar Cells.

PubMed

Huang, Pao-Hsun; Wang, Yeong-Her; Ke, Jhong-Ciao; Huang, Chien-Jung

2016-08-09

The theoretical mechanism of open-circuit voltages (V OC ) in OSCs based on various small molecule organic materials is studied. The structure under investigation is simple planar heterojunction (PHJ) by thermal vacuum evaporation deposition. The various wide band gaps of small molecule organic materials are used to enhance the power conversion efficiency (PCE). The donor materials used in the device include: Alpha-sexithiophene (α-6T), Copper(II) phthalocyanine (CuPc), boron subnaphthalocyanine chloride (SubNc) and boron Subphthalocyanine chloride (SubPc). It is combined with fullerene or SubPc acceptor material to obtain a comprehensive understanding of the charge transport behavior. It is found that the V OC of the device is largely limited by charge transport. This was associated with the space charge effects and hole accumulation. These results are attributed to the improvement of surface roughness and work function after molybdenum trioxide (MoO₃) is inserted as an anode buffer layer.

Rare-Earth Activated Nitride Phosphors: Synthesis, Luminescence and Applications

PubMed Central

Xie, Rong-Jun; Hirosaki, Naoto; Li, Yuanqiang; Takeda, Takashi

2010-01-01

Nitridosilicates are structurally built up on three-dimensional SiN4 tetrahedral networks, forming a very interesting class of materials with high thermomechanical properties, hardness, and wide band gap. Traditionally, nitridosilicates are often used as structural materials such as abrasive particles, cutting tools, turbine blade, etc. Recently, the luminescence of rare earth doped nitridosilicates has been extensively studied, and a novel family of luminescent materials has been developed. This paper reviews the synthesis, luminescence and applications of nitridosilicate phosphors, with emphasis on rare earth nitrides in the system of M-Si-Al-O-N (M = Li, Ca, Sr, Ba, La) and their applications in white LEDs. These phosphors exhibit interesting luminescent properties, such as red-shifted excitation and emission, small Stokes shift, small thermal quenching, and high conversion efficiency, enabling them to use as down-conversion luminescent materials in white LEDs with tunable color temperature and high color rendering index.

Ionization-induced annealing of pre-existing defects in silicon carbide

DOE PAGES

Zhang, Yanwen; Sachan, Ritesh; Pakarinen, Olli H.; ...

2015-08-12

A long-standing objective in materials research is to find innovative ways to remove preexisting damage and heal fabrication defects or environmentally induced defects in materials. Silicon carbide (SiC) is a fascinating wide-band gap semiconductor for high-temperature, high-power, high-frequency applications. Its high corrosion and radiation resistance makes it a key refractory/structural material with great potential for extremely harsh radiation environments. Here we show that the energy transferred to the electron system of SiC by energetic ions via inelastic ionization processes results in a highly localized thermal spike that can effectively heal preexisting defects and restore the structural order. This work revealsmore » an innovative self-healing process using highly ionizing ions, and it describes a critical aspect to be considered in modeling SiC performance as either a functional or a structural material for device applications or high-radiation environments.« less

A promising p-type transparent conducting material: Layered oxysulfide [Cu2S2][Sr3Sc2O5

NASA Astrophysics Data System (ADS)

Liu, Min-Ling; Wu, Li-Bin; Huang, Fu-Qiang; Chen, Li-Dong; Chen, I.-Wei

2007-12-01

Sr3Cu2Sc2O5S2, a layered oxysulfide, composed of anti-PbO-like [Cu2S2] slabs alternating with perovskitelike [Sr3Sc2O5] slabs, was systematically studied as a p-type transparent conducting material. The material has a wide energy gap of 3.1eV and a p-type electrical conductivity of 2.8Scm-1 at room temperature. The hole mobility of +150cm2V-1S-1 at room temperature, which is much higher than the typical value of ˜10-1-10width="0.3em"/>cm2V-1S-1 found in other copper compounds. The performances of bulk undoped Sr3Cu2Sc2O5S2 show the promise of copper oxysulfides as a class of p-type transparent conductive materials that is essential for optoelectronic applications.

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.

Designing Phononic Crystals with Wide and Robust Band Gaps

NASA Astrophysics Data System (ADS)

Jia, Zian; Chen, Yanyu; Yang, Haoxiang; Wang, Lifeng

2018-04-01

Phononic crystals (PnCs) engineered to manipulate and control the propagation of mechanical waves have enabled the design of a range of novel devices, such as waveguides, frequency modulators, and acoustic cloaks, for which wide and robust phononic band gaps are highly preferable. While numerous PnCs have been designed in recent decades, to the best of our knowledge, PnCs that possess simultaneous wide and robust band gaps (to randomness and deformations) have not yet been reported. Here, we demonstrate that by combining the band-gap formation mechanisms of Bragg scattering and local resonances (the latter one is dominating), PnCs with wide and robust phononic band gaps can be established. The robustness of the phononic band gaps are then discussed from two aspects: robustness to geometric randomness (manufacture defects) and robustness to deformations (mechanical stimuli). Analytical formulations further predict the optimal design parameters, and an uncertainty analysis quantifies the randomness effect of each designing parameter. Moreover, we show that the deformation robustness originates from a local resonance-dominant mechanism together with the suppression of structural instability. Importantly, the proposed PnCs require only a small number of layers of elements (three unit cells) to obtain broad, robust, and strong attenuation bands, which offer great potential in designing flexible and deformable phononic devices.

Enhancing Optical and Electrical Properties of La- and Al-Codoped ZnO Thin Films Prepared by Sol-Gel Method -La Codoping Effect.

PubMed

He-Yan, Hai

2017-07-10

Backgroud: The transparent conductive ZnO film is widely used in solar cell. Enhancing the transmittance and electrical conductivity of the films is attracting many attentions to improve cell efficiency. This work focuses on the fabrication and potential application of the various cation-doped ZnO materials in recent patents and literature and then presents the La codoping effects of Al-doped ZnO films. Films were deposited by a sol-gel route and characterized by various techniques including X-ray diffraction, scanning electron microscopy, energy dispersive spectroscopy, UV-vis and luminescent spectroscopies, and electrical conduction analysis. The UV-vis. transmittance and band gap increased and then decreased, whereas the resistivity decreased and then slightly increased with the increase in La/Al ratio. The La/Al ratio of 0.0105 led to a maximal transmittance, a widest band gap, and a minimal resistivity. The films also illustrated a near band gap emission and some intrinsic defect-related emissions with varied intensity with La/Al ratio. This work reveal that the electrical and optical properties of the ZnO:Al films can be well enhanced by La codoping. This is significant to the applications of the ZnO:Al materials. Copyright© Bentham Science Publishers; For any queries, please email at epub@benthamscience.org.

Dynamical centrosymmetry breaking — A novel mechanism for second harmonic generation in graphene

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

Carvalho, David N.; Marini, Andrea; Biancalana, Fabio, E-mail: f.biancalana@hw.ac.uk

2017-03-15

We discover an unusual phenomenon that occurs when a graphene monolayer is illuminated by a short and intense pulse at normal incidence. Due to the pulse-induced oscillations of the Dirac cones, a dynamical breaking of the layer’s centrosymmetry takes place, leading to the generation of second harmonic waves. We prove that this result can only be found by using the full Dirac equation and show that the widely used semiconductor Bloch equations fail to reproduce this and some other important physics of graphene. Our results open new windows in the understanding of nonlinear light-matter interactions in a wide variety ofmore » new 2D materials with a gapped or ungapped Dirac-like dispersion.« less

A review of the growth, doping, and applications of β-Ga2O3 thin films

NASA Astrophysics Data System (ADS)

Razeghi, Manijeh; Park, Ji-Hyeon; McClintock, Ryan; Pavlidis, Dimitris; Teherani, Ferechteh H.; Rogers, David J.; Magill, Brenden A.; Khodaparast, Giti A.; Xu, Yaobin; Wu, Jinsong; Dravid, Vinayak P.

2018-03-01

β-Ga2O3 is emerging as an interesting wide band gap semiconductor for solar blind photo detectors (SBPD) and high power field effect transistors (FET) because of its outstanding material properties including an extremely wide bandgap (Eg 4.9eV) and a high breakdown field (8 MV/cm). This review summarizes recent trends and progress in the growth/doping of β-Ga2O3 thin films and then offers an overview of the state-of-the-art in SBPD and FET devices. The present challenges for β-Ga2O3 devices to penetrate the market in real-world applications are also considered, along with paths for future work.

Excitons in one-dimensional van der Waals materials: Sb2S3 nanoribbons

NASA Astrophysics Data System (ADS)

Caruso, Fabio; Filip, Marina R.; Giustino, Feliciano

2015-09-01

Antimony sulphide Sb2S3 has emerged as a promising material for a variety of energy applications ranging from solar cells to thermoelectrics and solid-state batteries. The most distinctive feature of Sb2S3 is its crystal structure, which consists of parallel 1-nm-wide ribbons held together by weak van der Waals forces. This structure clearly suggests that it should be possible to isolate individual Sb2S3 ribbons using micromechanical or liquid-phase exfoliation techniques. However, it is not clear yet how to identify the ribbons postexfoliation using standard optical probes. Using state-of-the-art first-principles calculations based on many-body perturbation theory, here we show that individual ribbons of Sb2S3 carry optical signatures clearly distinct from those of bulk Sb2S3 . In particular, we find a large blueshift of the optical absorption edge (from 1.38 to 2.30 eV) resulting from the interplay between a reduced screening and the formation of bound excitons. In addition, we observe a transition from an indirect band gap to a direct gap, suggesting an enhanced photoluminescence in the green. These unique fingerprints will enable extending the research on van der Waals materials to the case of one-dimensional chalchogenides.

Quantum effect on the energy levels of Eu2+ doped K2Ca2(SO4)3 nanoparticles.

PubMed

Salah, Numan; Habib, Sami S; Khan, Zishan H

2010-09-01

Quantum confinement effect on the energy levels of Eu(2+) doped K(2)Ca(2)(SO(4))(3) nanoparticles has been observed. The broad photoluminescence (PL) emission band of Eu(2+) doped K(2)Ca(2)(SO(4))(3) microcrystalline sample observed at ∼436 nm is found to split into two narrow well resolved bands, located at 422 and 445 nm in the nanostructure form of this material. This has been attributed to the reduction in the crystal field strength of the nanomaterials, which results in widening the energy band gap and splitting the broad 4f(6)5d energy level of Eu(2+). Energy band gap values of the micro and nanocrystalline K(2)Ca(2)(SO(4))(3) samples were also determined by measuring the UV-visible absorption spectra. These values are 3.34 and 3.44 eV for the micro and nanocrystalline samples, respectively. These remarkable results suggest that activators having wide emission bands might be subjected to weak crystal strength via nanostructure materials to modify their electronic transitions. This might prove a powerful technique for producing new-advanced materials for use in the fields of solid state lasers and optoelectronic devises.

Gap Fill Materials Using Cyclodextrin Derivatives in ArF Lithography

NASA Astrophysics Data System (ADS)

Takei, Satoshi; Shinjo, Tetsuya; Sakaida, Yasushi; Hashimoto, Keisuke

2007-11-01

High planarizing gap fill materials based on β-cyclodextrin in ArF photoresist under-layer materials have been developed for fast etching in CF4 gas. Gap fill materials used in the via-first dual damascene process need to have high etch rates to prevent crowning or fencing on top of the trench after etching and a small thickness bias between the dense and blanket areas to minimize issues observed during trench lithography by narrowing the process latitude. Cyclodextrin is a circular oligomer with a nanoscale porous structure that has a high number of oxygen atoms, as calculated using the Ohnishi parameter, providing high etch rates. Additionally, since gap fill materials using cyclodextrin derivatives have low viscosities and molecular weights, they are expected to exhibit excellent flow properties and minimal thermal shrinkage during baking. In this paper, we describe the composition and basic film properties of gap fill materials; planarization in the via-first dual damascene process and etch rates in CF4 gas compared with dextrin with α-glycoside bonds in polysaccharide, poly(2-hydroxypropyl methacrylate) and poly(4-hydroxystyrene). The β-cyclodextrin used in this study was obtained by esterifying the hydroxyl groups of dextrin resulting in improved wettability on via substrates and solubility in photoresist solvents such as propylene glycol monomethyl ether, propylene glycol monomethyl ether acetate and ethyl lactate. Gap fill materials using cyclodextrin derivatives showed good planarization and via filling performance without observing voids in via holes. In addition to superior via filling performance, the etch rate of gap fill materials using β-cyclodextrin derivatives was 2.8-2.9 times higher than that of an ArF photoresist, evaluated under CF4 gas conditions by reactive ion etching. These results were attributed to the combination of both nanoscale porous structures and a high density of oxygen atoms in our gap fill materials using cyclodextrin derivatives. The cyclodextrin derivatives may be applicable as a new type of sacrificial material under the photoresist in ArF lithography.

Self-amplified photo-induced gap quenching in a correlated electron material

DOE PAGES

Mathias, S.; Eich, S.; Urbancic, J.; ...

2016-10-04

Capturing the dynamic electronic band structure of a correlated material presents a powerful capability for uncovering the complex couplings between the electronic and structural degrees of freedom. When combined with ultrafast laser excitation, new phases of matter can result, since far-from-equilibrium excited states are instantaneously populated. Here, we elucidate a general relation between ultrafast non-equilibrium electron dynamics and the size of the characteristic energy gap in a correlated electron material. Here, we show that carrier multiplication via impact ionization can be one of the most important processes in a gapped material, and that the speed of carrier multiplication critically dependsmore » on the size of the energy gap. In the case of the charge-density wave material 1T-TiSe 2, our data indicate that carrier multiplication and gap dynamics mutually amplify each other, which explains—on a microscopic level—the extremely fast response of this material to ultrafast optical excitation.« less

Testing of wide-gap welds at eastern mega site.

DOT National Transportation Integrated Search

2013-08-01

In 2005, Transportation Technology Center, Inc. (TTCI) and Norfolk Southern Railway (NS) began a test of wide-gap welds (WGWs) at the eastern mega site near Bluefield, WV. : WGWs enable the repair of weld or railhead defects with a single weld instea...

A study of the applicability of gallium arsenide and silicon carbide as aerospace sensor materials

NASA Technical Reports Server (NTRS)

Hurley, John S.

1990-01-01

Most of the piezoresistive sensors, to date, are made of silicon and germanium. Unfortunately, such materials are severly restricted in high temperature environments. By comparing the effects of temperature on the impurity concentrations and piezoresistive coefficients of silicon, gallium arsenide, and silicon carbide, it is being determined if gallium arsenide and silicon carbide are better suited materials for piezoresistive sensors in high temperature environments. The results show that the melting point for gallium arsenide prevents it from solely being used in high temperature situations, however, when used in the alloy Al(x)Ga(1-x)As, not only the advantage of the wider energy band gas is obtained, but also the higher desire melting temperature. Silicon carbide, with its wide energy band gap and higher melting temperature suggests promise as a high temperature piezoresistive sensor.

Effect of polar surfaces on organic molecular crystals

NASA Astrophysics Data System (ADS)

Sharia, Onise; Tsyshevskiy, Roman; Kuklja, Maija; University of Maryland College Park Team

Polar oxide materials reveal intriguing opportunities in the field of electronics, superconductivity and nanotechnology. While behavior of polar surfaces has been widely studied on oxide materials and oxide-oxide interfaces, manifestations and properties of polar surfaces in molecular crystals are still poorly understood. Here we discover that the polar catastrophe phenomenon, known on oxides, also takes place in molecular materials as illustrated with an example of cyclotetramethylene tetranitramine (HMX) crystals. We show that the surface charge separation is a feasible compensation mechanism to counterbalance the macroscopic dipole moment and remove the electrostatic instability. We discuss the role of surface charge on degradation of polar surfaces, electrical conductivity, optical band-gap closure and surface metallization. Research is supported by the US ONR (Grants N00014-16-1-2069 and N00014-16-1-2346) and NSF. We used NERSC, XSEDE and MARCC computational resources.

How to bridge the gap between "unresolved" model and "resolved" model in CFD-DEM coupled method for sediment transport?

NASA Astrophysics Data System (ADS)

Liu, D.; Fu, X.; Liu, X.

2016-12-01

In nature, granular materials exist widely in water bodies. Understanding the fundamentals of solid-liquid two-phase flow, such as turbulent sediment-laden flow, is of importance for a wide range of applications. A coupling method combining computational fluid dynamics (CFD) and discrete element method (DEM) is now widely used for modeling such flows. In this method, when particles are significantly larger than the CFD cells, the fluid field around each particle should be fully resolved. On the other hand, the "unresolved" model is designed for the situation where particles are significantly smaller than the mesh cells. Using "unresolved" model, large amount of particles can be simulated simultaneously. However, there is a gap between these two situations when the size of DEM particles and CFD cell is in the same order of magnitude. In this work, the most commonly used void fraction models are tested with numerical sedimentation experiments. The range of applicability for each model is presented. Based on this, a new void fraction model, i.e., a modified version of "tri-linear" model, is proposed. Particular attention is paid to the smooth function of void fraction in order to avoid numerical instability. The results show good agreement with the experimental data and analytical solution for both single-particle motion and also group-particle motion, indicating great potential of the new void fraction model.

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics

DOE PAGES

Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas; ...

2017-07-13

Tin and lead iodide perovskite semiconductors of the composition AMX 3, where M is a metal and X is a halide, are leading candidates for high efficiency low cost tandem photovoltaics, in part because they have band gaps that can be tuned over a wide range by compositional substitution. We experimentally identify two competing mechanisms through which the A-site cation influences the band gap of 3D metal halide perovskites. Using a smaller A-site cation can distort the perovskite lattice in two distinct ways: by tilting the MX 6 octahedra or by simply contracting the lattice isotropically. The former effect tendsmore » to raise the band gap, while the latter tends to decrease it. Lead iodide perovskites show an increase in band gap upon partial substitution of the larger formamidinium with the smaller cesium, due to octahedral tilting. Perovskites based on tin, which is slightly smaller than lead, show the opposite trend: they show no octahedral tilting upon Cs-substitution but only a contraction of the lattice, leading to progressive reduction of the band gap. We outline a strategy to systematically tune the band gap and valence and conduction band positions of metal halide perovskites through control of the cation composition. Using this strategy, we demonstrate solar cells that harvest light in the infrared up to 1040 nm, reaching a stabilized power conversion efficiency of 17.8%, showing promise for improvements of the bottom cell of all-perovskite tandem solar cells. In conclusion, the mechanisms of cation-based band gap tuning we describe are broadly applicable to 3D metal halide perovskites and will be useful in further development of perovskite semiconductors for optoelectronic applications.« less

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics

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

Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas

Tin and lead iodide perovskite semiconductors of the composition AMX 3, where M is a metal and X is a halide, are leading candidates for high efficiency low cost tandem photovoltaics, in part because they have band gaps that can be tuned over a wide range by compositional substitution. We experimentally identify two competing mechanisms through which the A-site cation influences the band gap of 3D metal halide perovskites. Using a smaller A-site cation can distort the perovskite lattice in two distinct ways: by tilting the MX 6 octahedra or by simply contracting the lattice isotropically. The former effect tendsmore » to raise the band gap, while the latter tends to decrease it. Lead iodide perovskites show an increase in band gap upon partial substitution of the larger formamidinium with the smaller cesium, due to octahedral tilting. Perovskites based on tin, which is slightly smaller than lead, show the opposite trend: they show no octahedral tilting upon Cs-substitution but only a contraction of the lattice, leading to progressive reduction of the band gap. We outline a strategy to systematically tune the band gap and valence and conduction band positions of metal halide perovskites through control of the cation composition. Using this strategy, we demonstrate solar cells that harvest light in the infrared up to 1040 nm, reaching a stabilized power conversion efficiency of 17.8%, showing promise for improvements of the bottom cell of all-perovskite tandem solar cells. In conclusion, the mechanisms of cation-based band gap tuning we describe are broadly applicable to 3D metal halide perovskites and will be useful in further development of perovskite semiconductors for optoelectronic applications.« less

Band Gap Tuning via Lattice Contraction and Octahedral Tilting in Perovskite Materials for Photovoltaics.

PubMed

Prasanna, Rohit; Gold-Parker, Aryeh; Leijtens, Tomas; Conings, Bert; Babayigit, Aslihan; Boyen, Hans-Gerd; Toney, Michael F; McGehee, Michael D

2017-08-16

Tin and lead iodide perovskite semiconductors of the composition AMX 3 , where M is a metal and X is a halide, are leading candidates for high efficiency low cost tandem photovoltaics, in part because they have band gaps that can be tuned over a wide range by compositional substitution. We experimentally identify two competing mechanisms through which the A-site cation influences the band gap of 3D metal halide perovskites. Using a smaller A-site cation can distort the perovskite lattice in two distinct ways: by tilting the MX 6 octahedra or by simply contracting the lattice isotropically. The former effect tends to raise the band gap, while the latter tends to decrease it. Lead iodide perovskites show an increase in band gap upon partial substitution of the larger formamidinium with the smaller cesium, due to octahedral tilting. Perovskites based on tin, which is slightly smaller than lead, show the opposite trend: they show no octahedral tilting upon Cs-substitution but only a contraction of the lattice, leading to progressive reduction of the band gap. We outline a strategy to systematically tune the band gap and valence and conduction band positions of metal halide perovskites through control of the cation composition. Using this strategy, we demonstrate solar cells that harvest light in the infrared up to 1040 nm, reaching a stabilized power conversion efficiency of 17.8%, showing promise for improvements of the bottom cell of all-perovskite tandem solar cells. The mechanisms of cation-based band gap tuning we describe are broadly applicable to 3D metal halide perovskites and will be useful in further development of perovskite semiconductors for optoelectronic applications.

Study of the Inorganic Substitution in a Functionalized UiO-66 Metal-Organic Framework

NASA Astrophysics Data System (ADS)

Yasin, Alhassan Salman

Metal-Organic Frameworks (MOFs) have received considerable attention and fast development in the past few years. These materials have demonstrated a wide range of applications due to their porosity, tailorability of optical properties, and chemical selectivity. This report catalogs common MOF designs based on application and diversity in various fields, as well as conduct an in-depth study of inorganic substitution in a functionalized MOF. This study investigates the band gap modulation in response to inorganic ion substitution within a thermally stable UiO-66 Metal-Organic Framework (MOF). A combination of density functional theory (DFT) predictions in conjunction with experimental predictions were used to map out the complete composition space for three inorganic ions (Zr, Hf, Ti) and three functional groups. The three functional groups include an amino group (NH2), a nitro group (NO2), and a hydrogenated case (H). The smallest determined band gap was for a partially substituted UiO-66(Ti5Zr1)-NH2 resulting in 2.60eV. Theoretical findings sup-port that Ti can be fully substituted within the lattice resulting in a predicted band gap as low as 1.62(2.77)eV. Band gap modulation was reasoned to be a result of a mid gap state introduced through the amino functionalization and HOMO shifting as a result of increased binding of the Ti-O-C bonds.

Band Gap Engineering of Titania Systems Purposed for Photocatalytic Activity

NASA Astrophysics Data System (ADS)

Thurston, Cameron

Ab initio computer aided design drastically increases candidate population for highly specified material discovery and selection. These simulations, carried out through a first-principles computational approach, accurately extrapolate material properties and behavior. Titanium Dioxide (TiO2 ) is one such material that stands to gain a great deal from the use of these simulations. In its anatase form, titania (TiO2 ) has been found to exhibit a band gap nearing 3.2 eV. If titania is to become a viable alternative to other contemporary photoactive materials exhibiting band gaps better suited for the solar spectrum, then the band gap must be subsequently reduced. To lower the energy needed for electronic excitation, both transition metals and non-metals have been extensively researched and are currently viable candidates for the continued reduction of titania's band gap. The introduction of multicomponent atomic doping introduces new energy bands which tend to both reduce the band gap and recombination loss. Ta-N, Nb-N, V-N, Cr-N, Mo-N, and W-N substitutions were studied in titania and subsequent energy and band gap calculations show a favorable band gap reduction in the case of passivated systems.

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.

A mini-review on rare earth metal-doped TiO2 for photocatalytic remediation of wastewater.

PubMed

Saqib, Najm Us; Adnan, Rohana; Shah, Irfan

2016-08-01

Titanium dioxide (TiO2) has been considered a useful material for the treatment of wastewater due to its non-toxic character, chemical stability and excellent electrical and optical properties which contribute in its wide range of applications, particularly in environmental remediation technology. However, the wide band gap of TiO2 photocatalyst (anatase phase, 3.20 eV) limits its photocatalytic activity to the ultraviolet region of light. Besides that, the electron-hole pair recombination has been found to reduce the efficiency of the photocatalyst. To overcome these problems, tailoring of TiO2 surface with rare earth metals to improve its surface, optical and photocatalytic properties has been investigated by many researchers. The surface modifications with rare earth metals proved to enhance the efficiency of TiO2 photocatalyts by way of reducing the band gap by shifting the working wavelength to the visible region and inhibiting the anatase-to-rutile phase transformations. This review paper summarises the attempts on modification of TiO2 using rare earth metals describing their effect on the photocatalytic activities of the modified TiO2 photocatalyst.

Lone Propeller

NASA Image and Video Library

2017-09-15

This view of Saturn's A ring features a lone "propeller" -- one of many such features created by small moonlets embedded in the rings as they attempt, unsuccessfully, to open gaps in the ring material. The image was taken by NASA's Cassini spacecraft on Sept. 13, 2017. It is among the last images Cassini sent back to Earth. The view was taken in visible light using the Cassini spacecraft wide-angle camera at a distance of 420,000 miles (676,000 kilometers) from Saturn. Image scale is 2.3 miles (3.7 kilometers). https://photojournal.jpl.nasa.gov/catalog/PIA21894

Ordering of the nanoscale step morphology as a mechanism for droplet self-propulsion.

PubMed

Hilner, Emelie; Zakharov, Alexei A; Schulte, Karina; Kratzer, Peter; Andersen, Jesper N; Lundgren, Edvin; Mikkelsen, Anders

2009-07-01

We establish a new mechanism for self-propelled motion of droplets, in which ordering of the nanoscale step morphology by sublimation beneath the droplets themselves acts to drive them perpendicular and up the surface steps. The mechanism is demonstrated and explored for Ga droplets on GaP(111)B, using several experimental techniques allowing studies of the structure and dynamics from micrometers to the atomic scale. We argue that the simple assumptions underlying the propulsion mechanism make it relevant for a wide variety of materials systems.

Wide Band Gap Semiconductors Symposium Held in Boston, Massachusetts on 2-6 December 1991. Materials Research Society Symposium Proceedings. Volume 242

DTIC Science & Technology

1992-01-01

equation and taking into account the phase changes which occur at the surface of the irradiated solid. Intense pulsed laser irradiation induces rapid...resulted in the realization of pn junction light emitting devices operating in the blue and blue/green portion of the spectrum such as pulsed lasers (3M...such as pulse lasers [3-51 and multiple quantum well light emitting devices 16). It is expected that these recent developments will open a new stage of

Carbon p Electron Ferromagnetism in Silicon Carbide

PubMed Central

Wang, Yutian; Liu, Yu; Wang, Gang; Anwand, Wolfgang; Jenkins, Catherine A.; Arenholz, Elke; Munnik, Frans; Gordan, Ovidiu D.; Salvan, Georgeta; Zahn, Dietrich R. T.; Chen, Xiaolong; Gemming, Sibylle; Helm, Manfred; Zhou, Shengqiang

2015-01-01

Ferromagnetism can occur in wide-band gap semiconductors as well as in carbon-based materials when specific defects are introduced. It is thus desirable to establish a direct relation between the defects and the resulting ferromagnetism. Here, we contribute to revealing the origin of defect-induced ferromagnetism using SiC as a prototypical example. We show that the long-range ferromagnetic coupling can be attributed to the p electrons of the nearest-neighbor carbon atoms around the VSiVC divacancies. Thus, the ferromagnetism is traced down to its microscopic electronic origin. PMID:25758040

Carbon p electron ferromagnetism in silicon carbide

DOE PAGES

Wang, Yutian; Liu, Yu; Wang, Gang; ...

2015-03-11

Ferromagnetism can occur in wide-band gap semiconductors as well as in carbon-based materials when specific defects are introduced. It is thus desirable to establish a direct relation between the defects and the resulting ferromagnetism. Here, we contribute to revealing the origin of defect-induced ferromagnetism using SiC as a prototypical example. We show that the long-range ferromagnetic coupling can be attributed to the p electrons of the nearest-neighbor carbon atoms around the V SiV C divacancies. Thus, the ferromagnetism is traced down to its microscopic electronic origin.

Design Guideline for New Generation of High-Temperature Guarded Hot Plate

NASA Astrophysics Data System (ADS)

Wu, J.; Hameury, J.; Failleau, G.; Blahut, A.; Vachova, T.; Strnad, R.; Krause, M.; Rafeld, E.; Hammerschmidt, U.

2018-02-01

This paper complements the existing measurement standards and literature for high-temperature guarded hot plates (HTGHPs) by addressing specific issues relating to thermal conductivity measurement of technical insulation at high temperatures. The examples given are focused on the designs of HTGHPs for measuring thin thermal insulation. The sensitivity studies have been carried out on major influencing factors that affect the thermal conductivity measurements using HTGHPs, e.g., the uncertainty of temperature measurements, plate flatness and center-guard gap design and imbalance. A new configuration of center-guard gap with triangular shape cross section has been optimized to obtain the same thermal resistance as a 2 mm wide gap with rectangular shape cross section that has been used in the HTGHPs at NPL and LNE. Recommendations have been made on the selections of heater plate materials, high-temperature high-emissivity coatings and miniature temperature sensors. For the first time, thermal stress analysis method has been applied to the field of HTGHPs, in order to estimate the effect of differential thermal expansion on the flatness of thin rigid specimens during thermal conductivity tests in a GHP.

N-Functionalized MXenes: ultrahigh carrier mobility and multifunctional properties.

PubMed

Shao, Yangfan; Zhang, Fang; Shi, Xingqiang; Pan, Hui

2017-11-01

Two dimensional (2D) nanomaterials have demonstrated huge potential in wide applications from nanodevices to energy harvesting/storage. In this work, we propose a new class of 2D monolayers, nitrogen-functionalized MXenes (Nb 2 CN 2 and Ta 2 CN 2 ), based on density-functional theory (DFT). We find that these monolayers are direct semiconductors with near linear energy dispersions at the Γ point. M 2 CN 2 monolayers have significant small effective mass and show an ultra-high mobility of up to 10 6 cm 2 V -1 s -1 . We show that the electronic structures of the M 2 CN 2 monolayers can be easily controlled by biaxial and uniaxial strains. Importantly, the carrier mobility and direct band gap can be dramatically increased within a certain range of strain. A direct-indirect band gap transition can be triggered and the band gap can be tuned under strain. The tunable electronic properties are attributed to the structural changes and charge redistribution under stain. Our findings demonstrate that N-functionalized MXenes are promising materials for nanodevices with high speed and low power.

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

Spectroscopic investigation of the chemical and electronic properties of chalcogenide materials for thin-film optoelectronic devices

NASA Astrophysics Data System (ADS)

Horsley, Kimberly Anne

Chalcogen-based materials are at the forefront of technologies for sustainable energy production. This progress has come only from decades of research, and further investigation is needed to continue improvement of these materials. For this dissertation, a number of chalcogenide systems were studied, which have applications in optoelectronic devices, such as LEDs and Photovoltaics. The systems studied include Cu(In,Ga)Se2 (CIGSe) and CuInSe 2 (CISe) thin-film absorbers, CdTe-based photovoltaic structures, and CdTe-ZnO nanocomposite materials. For each project, a sample set was prepared through collaboration with outside institutions, and a suite of spectroscopy techniques was employed to answer specific questions about the system. These techniques enabled the investigation of the chemical and electronic structure of the materials, both at the surface and towards the bulk. CdS/Cu(In,Ga)Se2 thin-films produced from the roll-to-roll, ambient pressure, Nanosolar industrial line were studied. While record-breaking efficiency cells are usually prepared in high-vacuum (HV) or ultra-high vacuum (UHV) environments, these samples demonstrate competitive mass-production efficiency without the high-cost deposition environment. We found relatively low levels of C contaminants, limited Na and Se oxidation, and a S-Se intermixing at the CdS/CIGSe interface. The surface band gap compared closely to previously investigated CIGSe thin-films deposited under vacuum, illustrating that roll-to-roll processing is a promising and less-expensive alternative for solar cell production. An alternative deposition process for CuInSe2 was also studied, in collaboration with the University of Luxembourg. CuInSe2 absorbers were prepared with varying Cu content and surface treatments to investigate the potential to produce an absorber with a Cu-rich bulk and Cu-poor surface. This is desired to combine the bulk characteristics of reduced defects and larger grains in Cu-rich films, while maintaining a wide surface band gap, as seen in Cu-poor films. A novel absorber was prepared Cu-rich with a final In-Se treatment to produce a Cu-poor surface, and compared directly to Cu-poor and Cu-rich produced samples. Despite reduced Cu at the surface, the novel absorber was found to have a surface band gap similar to that of traditional, Cu-poor grown absorbers. Furthermore, estimation of the near-surface bulk band gap suggests a narrowing of the band gap away from the surface, similar to highly efficient, Cu-poor grown absorbers. Long-term degradation is another concern facing solar cells, as heat and moistures stress can result in reduced efficiencies over time. The interface of the back contact material and absorber layer in (Au/Cu)/CdTe/CdS thin-film structures from the University of Toledo were investigated after a variety of accelerated stress treatments with the aim of further understanding the chemical and/or electronic degradation of this interface. Sulfur migration to the back contact was observed, along with the formation of Au-S and Cu-S bonds. A correlation between heat stress under illumination and the formation of Cu-Cl bonds was also found. Nanocomposite materials hold promise as a next-generation photovoltaic material and for use in LED devices, due in part to the unique ability to tune the absorption edge of the film by adjusting the semiconductor particle size, and the prospective for long-range charge-carrier (exciton) transport through the wide band gap matrix material. Thin films of CdTe were sputter deposited onto ZnO substrates at the University of Arizona and studied before and after a short, high temperature annealing to further understand the effects of annealing on the CdTe/ZnO interface. A clumping of the CdTe layer and the formation of Cd- and Te-oxides was observed using surface microscopy and photoelectron spectroscopy techniques. These findings help to evaluate post-deposition annealing as a treatment to adjust the final crystallinity and optoelectronic properties of these films. Through publication and/or discussion with collaborators, each project presented in this dissertation contributed to the understanding of the chemical and electronic properties of the material surface, near-surface bulk, and/or interfaces formed. The information gained on these unique chalcogenide materials will assist in designing more efficient and successful optoelectronic devices for the next generation of solar cells and LEDs.

Graphene-based structure, method of suspending graphene membrane, and method of depositing material onto graphene membrane

DOEpatents

Zettl, Alexander K.; Meyer, Jannik Christian

2013-04-02

An embodiment of a method of suspending a graphene membrane across a gap in a support structure includes attaching graphene to a substrate. A pre-fabricated support structure having the gap is attached to the graphene. The graphene and the pre-fabricated support structure are then separated from the substrate which leaves the graphene membrane suspended across the gap in the pre-fabricated support structure. An embodiment of a method of depositing material includes placing a support structure having a graphene membrane suspended across a gap under vacuum. A precursor is adsorbed to a surface of the graphene membrane. A portion of the graphene membrane is exposed to a focused electron beam which deposits a material from the precursor onto the graphene membrane. An embodiment of a graphene-based structure includes a support structure having a gap, a graphene membrane suspended across the gap, and a material deposited in a pattern on the graphene membrane.

Gallium Phosphide Integrated with Silicon Heterojunction Solar Cells

NASA Astrophysics Data System (ADS)

Zhang, Chaomin

It has been a long-standing goal to epitaxially integrate III-V alloys with Si substrates which can enable low-cost microelectronic and optoelectronic systems. Among the III-V alloys, gallium phosphide (GaP) is a strong candidate, especially for solar cells applications. Gallium phosphide with small lattice mismatch ( 0.4%) to Si enables coherent/pseudomorphic epitaxial growth with little crystalline defect creation. The band offset between Si and GaP suggests that GaP can function as an electron-selective contact, and it has been theoretically shown that GaP/Si integrated solar cells have the potential to overcome the limitations of common a-Si based heterojunction (SHJ) solar cells. Despite the promising potential of GaP/Si heterojunction solar cells, there are two main obstacles to realize high performance photovoltaic devices from this structure. First, the growth of the polar material (GaP) on the non-polar material (Si) is a challenge in how to suppress the formation of structural defects, such as anti-phase domains (APD). Further, it is widely observed that the minority-carrier lifetime of the Si substrates is significantly decreased during epitaxially growth of GaP on Si. In this dissertation, two different GaP growth methods were compared and analyzed, including migration-enhanced epitaxy (MEE) and traditional molecular beam epitaxy (MBE). High quality GaP can be realized on precisely oriented (001) Si substrates by MBE growth, and the investigation of structural defect creation in the GaP/Si epitaxial structures was conducted using high resolution X-ray diffraction (HRXRD) and high resolution transmission electron microscopy (HRTEM). The mechanisms responsible for lifetime degradation were further investigated, and it was found that external fast diffusors are the origin for the degradation. Two practical approaches including the use of both a SiNx diffusion barrier layer and P-diffused layers, to suppress the Si minority-carrier lifetime degradation during GaP epitaxial growth on Si by MBE were proposed. To achieve high performance of GaP/Si solar cells, different GaP/Si structures were designed, fabricated and compared, including GaP as a hetero-emitter, GaP as a heterojunction on the rear side, inserting passivation membrane layers at the GaP/Si interface, and GaP/wet-oxide functioning as a passivation contact. A designed of a-Si free carrier-selective contact MoOx/Si/GaP solar cells demonstrated 14.1% power conversion efficiency.

Casting core for a cooling arrangement for a gas turbine component

DOEpatents

Lee, Ching-Pang; Heneveld, Benjamin E

2015-01-20

A ceramic casting core, including: a plurality of rows (162, 166, 168) of gaps (164), each gap (164) defining an airfoil shape; interstitial core material (172) that defines and separates adjacent gaps (164) in each row (162, 166, 168); and connecting core material (178) that connects adjacent rows (170, 174, 176) of interstitial core material (172). Ends of interstitial core material (172) in one row (170, 174, 176) align with ends of interstitial core material (172) in an adjacent row (170, 174, 176) to form a plurality of continuous and serpentine shaped structures each including interstitial core material (172) from at least two adjacent rows (170, 174, 176) and connecting core material (178).

One-dimensional carrier confinement in “Giant” CdS/CdSe excitonic nanoshells

DOE PAGES

Razgoniaeva, Natalia; Moroz, Pavel; Yang, Mingrui; ...

2017-05-23

Here, the emerging generation of quantum dot optoelectronic devices offers an appealing prospect of a size-tunable band gap. The confinement-enabled control over electronic properties, however, requires nanoparticles to be sufficiently small, which leads to a large area of interparticle boundaries in a film. Such interfaces lead to a high density of surface traps which ultimately increase the electrical resistance of a solid. To address this issue, we have developed an inverse energy-gradient core/shell architecture supporting the quantum confinement in nanoparticles larger than the exciton Bohr radius. The assembly of such nanostructures exhibits a relatively low surface-to-volume ratio, which was manifestedmore » in this work through the enhanced conductance of solution-processed films. The reported core/shell geometry was realized by growing a narrow gap semiconductor layer (CdSe) on the surface of a wide-gap core material (CdS) promoting the localization of excitons in the shell domain, as was confirmed by ultrafast transient absorption and emission lifetime measurements. The band gap emission of fabricated nanoshells, ranging from 15 to 30 nm in diameter, has revealed a characteristic size-dependent behavior tunable via the shell thickness with associated quantum yields in the 4.4–16.0% range.« less

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

para-Azaquinodimethane: A Compact Quinodimethane Variant as an Ambient Stable Building Block for High-Performance Low Band Gap Polymers

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

Liu, Xuncheng; He, Bo; Anderson, Christopher L.

Quinoidal structures incorporating expanded para-quinodimethane (p-QM) units have garnered great interest as functional organic electronic, optical, and magnetic materials. The direct use of the compact p-QM unit as an electronic building block, however, has been inhibited by the high reactivity conveyed by its biradical character. Herein, we introduce a stable p-QM variant, namely p-azaquinodimethane (p-AQM), that incorporates nitrogen atoms in the central ring and alkoxy substituents on the periphery to increase the stability of the quinoidal structure. The succinct synthesis from readily available precursors leads to regio- and stereospecific p-AQMs that can be readily integrated into the backbone of conjugatedmore » polymers. The quinoidal character of the p-AQM unit endows the resulting polymers with narrow band gaps and high carrier transport mobilities. The study of a series of copolymers employing different numbers of thiophene units revealed an unconventional trend in band gaps, which is distinct from the widely adopted donor-acceptor approach to tuning the band gaps of conjugated polymers. Theoretical calculations have shed light on the nature of this trend, which may provide a unique class of conjugated polymers with promising optical and electronic properties.« less

para-Azaquinodimethane: A Compact Quinodimethane Variant as an Ambient Stable Building Block for High-Performance Low Band Gap Polymers

DOE PAGES

Liu, Xuncheng; He, Bo; Anderson, Christopher L.; ...

2017-05-24

Quinoidal structures incorporating expanded para-quinodimethane (p-QM) units have garnered great interest as functional organic electronic, optical, and magnetic materials. The direct use of the compact p-QM unit as an electronic building block, however, has been inhibited by the high reactivity conveyed by its biradical character. Herein, we introduce a stable p-QM variant, namely p-azaquinodimethane (p-AQM), that incorporates nitrogen atoms in the central ring and alkoxy substituents on the periphery to increase the stability of the quinoidal structure. The succinct synthesis from readily available precursors leads to regio- and stereospecific p-AQMs that can be readily integrated into the backbone of conjugatedmore » polymers. The quinoidal character of the p-AQM unit endows the resulting polymers with narrow band gaps and high carrier transport mobilities. The study of a series of copolymers employing different numbers of thiophene units revealed an unconventional trend in band gaps, which is distinct from the widely adopted donor-acceptor approach to tuning the band gaps of conjugated polymers. Theoretical calculations have shed light on the nature of this trend, which may provide a unique class of conjugated polymers with promising optical and electronic properties.« less

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.

One-dimensional carrier confinement in “Giant” CdS/CdSe excitonic nanoshells

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

Razgoniaeva, Natalia; Moroz, Pavel; Yang, Mingrui

Here, the emerging generation of quantum dot optoelectronic devices offers an appealing prospect of a size-tunable band gap. The confinement-enabled control over electronic properties, however, requires nanoparticles to be sufficiently small, which leads to a large area of interparticle boundaries in a film. Such interfaces lead to a high density of surface traps which ultimately increase the electrical resistance of a solid. To address this issue, we have developed an inverse energy-gradient core/shell architecture supporting the quantum confinement in nanoparticles larger than the exciton Bohr radius. The assembly of such nanostructures exhibits a relatively low surface-to-volume ratio, which was manifestedmore » in this work through the enhanced conductance of solution-processed films. The reported core/shell geometry was realized by growing a narrow gap semiconductor layer (CdSe) on the surface of a wide-gap core material (CdS) promoting the localization of excitons in the shell domain, as was confirmed by ultrafast transient absorption and emission lifetime measurements. The band gap emission of fabricated nanoshells, ranging from 15 to 30 nm in diameter, has revealed a characteristic size-dependent behavior tunable via the shell thickness with associated quantum yields in the 4.4–16.0% range.« less

Polarized Infrared Reflectance Studies of Quaternary In0.04Al0.06Ga0.90N

NASA Astrophysics Data System (ADS)

Bakhori, S. K. Mohd; Lee, S. C.; Ahmad, M. A.; Ng, S. S.; Hassan, H. Abu

2010-07-01

Group III-nitride has re-gained considerable interest recently as wide direct band gap semiconductor materials for opto-electronic and high power devices. The quaternary InAlGaN have great flexibility in tailoring their band gap profile while maintaining their lattice-matching and structural integrity. In this study, we report for the first time the polarized infrared (IR) reflectance studies of quaternary In0.04Al0.06Ga0.90N by using Fourier transform infrared spectroscopy of Perkin-Elmer. The quaternary In0.04Al0.06Ga0.90N epilayers was grown on sapphire by molecular beam epitaxy. The polarized IR reflectance spectra obtained at incident angle of 15° were then compared with modeling spectrum of damped harmonic oscillator. Through this study, the transverse and longitudinal optical phonon modes of quaternary In0.04Al0.06Ga0.90N epilayers were obtained.

Ultra-broadband photodetectors based on epitaxial graphene quantum dots

NASA Astrophysics Data System (ADS)

El Fatimy, Abdel; Nath, Anindya; Kong, Byoung Don; Boyd, Anthony K.; Myers-Ward, Rachael L.; Daniels, Kevin M.; Jadidi, M. Mehdi; Murphy, Thomas E.; Gaskill, D. Kurt; Barbara, Paola

2018-03-01

Graphene is an ideal material for hot-electron bolometers due to its low heat capacity and weak electron-phonon coupling. Nanostructuring graphene with quantum-dot constrictions yields detectors of electromagnetic radiation with extraordinarily high intrinsic responsivity, higher than 1×109 V W-1 at 3 K. The sensing mechanism is bolometric in nature: the quantum confinement gap causes a strong dependence of the electrical resistance on the electron temperature. Here, we show that this quantum confinement gap does not impose a limitation on the photon energy for light detection and these quantum-dot bolometers work in a very broad spectral range, from terahertz through telecom to ultraviolet radiation, with responsivity independent of wavelength. We also measure the power dependence of the response. Although the responsivity decreases with increasing power, it stays higher than 1×108 V W-1 in a wide range of absorbed power, from 1 pW to 0.4 nW.

The section TiInSe/sub 2/-TiSbSe/sub 2/ of the system Ti-In-Sb-Se

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

Guseinov, G.D.; Chapanova, L.M.; Mal'sagov, A.U.

1985-09-01

The ternary compounds A /SUP I/ B /SUP III/ C/sub 2/ /SUP VI/ (A /SUP I/ is univalent Ti; B /SUP III/ is Ga or In; and C /SUP VI/ is S, Se or Te) form a class of semiconductors with a large number of different gap widths. The compounds crystallize in the chalcopyrite structure. Solid solutions based on these compounds, which permit varying smoothly the gap width and other physical parameters over wide limits, are of great interest. The authors synthesized the compounds TiInSe/sub 2/ and TiSbSe/sub 2/ from the starting materials Ti-000, In-000, Sb-000 and Se-OSCh-17-4 by directmore » fusion of the components, taken in a stoichiometric ratio, in quartz ampules evacuated to 1.3 X 10/sup -3/ Pa and sealed.« less

Designing broad phononic band gaps for in-plane modes

NASA Astrophysics Data System (ADS)

Li, Yang Fan; Meng, Fei; Li, Shuo; Jia, Baohua; Zhou, Shiwei; Huang, Xiaodong

2018-03-01

Phononic crystals are known as artificial materials that can manipulate the propagation of elastic waves, and one essential feature of phononic crystals is the existence of forbidden frequency range of traveling waves called band gaps. In this paper, we have proposed an easy way to design phononic crystals with large in-plane band gaps. We demonstrated that the gap between two arbitrarily appointed bands of in-plane mode can be formed by employing a certain number of solid or hollow circular rods embedded in a matrix material. Topology optimization has been applied to find the best material distributions within the primitive unit cell with maximal band gap width. Our results reveal that the centroids of optimized rods coincide with the point positions generated by Lloyd's algorithm, which deepens our understandings on the formation mechanism of phononic in-plane band gaps.

Effective Materials Property Information Management for the 21st Century

NASA Technical Reports Server (NTRS)

Ren, Weiju; Cebon, David; Arnold, Steve

2009-01-01

This paper discusses key principles for the development of materials property information management software systems. There are growing needs for automated materials information management in various organizations. In part these are fueled by the demands for higher efficiency in material testing, product design and engineering analysis. But equally important, organizations are being driven by the need for consistency, quality and traceability of data, as well as control of access to sensitive information such as proprietary data. Further, the use of increasingly sophisticated nonlinear, anisotropic and multi-scale engineering analyses requires both processing of large volumes of test data for development of constitutive models and complex materials data input for Computer-Aided Engineering (CAE) software. And finally, the globalization of economy often generates great needs for sharing a single "gold source" of materials information between members of global engineering teams in extended supply chains. Fortunately, material property management systems have kept pace with the growing user demands and evolved to versatile data management systems that can be customized to specific user needs. The more sophisticated of these provide facilities for: (i) data management functions such as access, version, and quality controls; (ii) a wide range of data import, export and analysis capabilities; (iii) data "pedigree" traceability mechanisms; (iv) data searching, reporting and viewing tools; and (v) access to the information via a wide range of interfaces. In this paper the important requirements for advanced material data management systems, future challenges and opportunities such as automated error checking, data quality characterization, identification of gaps in datasets, as well as functionalities and business models to fuel database growth and maintenance are discussed.

Topological Valley Currents in Gapped Dirac Materials

NASA Astrophysics Data System (ADS)

Lensky, Yuri D.; Song, Justin C. W.; Samutpraphoot, Polnop; Levitov, Leonid S.

2015-06-01

Gapped 2D Dirac materials, in which inversion symmetry is broken by a gap-opening perturbation, feature a unique valley transport regime. Topological valley currents in such materials are dominated by bulk currents produced by electronic states just beneath the gap rather than by edge modes. The system ground state hosts dissipationless persistent valley currents existing even when topologically protected edge modes are absent. Valley currents induced by an external bias are characterized by a quantized half-integer valley Hall conductivity. The undergap currents dominate magnetization and the charge Hall effect in a light-induced valley-polarized state.

Effect of temperature and gap opening rate on the resiliency of candidate solid rocket booster O-ring materials

NASA Technical Reports Server (NTRS)

Lach, Cynthia L.

1992-01-01

In the redesign of the Space Shuttle solid rocket motor following the Challenger accident, the field and nozzle-to-case joints were designed to minimize gap opening caused by internal motor pressurization during ignition. The O-ring seals and glands for these joints were designed both to accommodate structural deflections and to promote pressure assisted sealing. The resiliency behavior of several candidate O-ring materials was evaluated for the effects of temperature and gap opening rates. The performance of three of the elastomeric materials was tested under the specific redesign gap opening requirement. Dynamic flexure conditions unique to launch produce low frequency vibrations in the gap opening. The effect of these vibrations on the ability of the O-ring to maintain contact with the sealing surface was addressed. The resiliency of the O-ring materials was found to be extremely sensitive to variations in temperature and gap opening rate. The top three elastomeric materials tracked the simulated solid rocket booster (SRB) field joint deflection at 75 and 120 F. The external tank/SRB attach strut load vibrations had a negligible effect on the ability of the O-ring to track the simulated SRB field joint deflection.

Pseudopotential calculations and photothermal lensing measurements of two-photon absorption in solids

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

White, W.T. III

1985-11-04

We have studied two-photon absorption in solids theoretically and experimentally. We have shown that it is possible to use accurate band structure techniques to compute two-photon absorption spectra within 15% of measured values in a wide band-gap material, ZnS. The empirical pseudopotential technique that we used is significantly more accurate than previous models of two-photon absorption in zinc blende materials, including present tunneling theories (which are essentially parabolic-band results in disguise) and the nonparabolic-band formalism of Pidgeon et al. and Weiler. The agreement between our predictions and previous measurements allowed us to use ZnS as a reference material in ordermore » to validate a technique for measuring two-photon absorption that was previously untried in solids, pulsed dual-beam thermal lensing. With the validated technique, we examined nonlinear absorption in one other crystal (rutile) and in several glasses, including silicates, borosilicates, and one phosphate glass. Initially, we believed that the absorption edges of all the materials were comparable; however, subsequent evidence suggested that the effective band-gap energies of the glasses were above the energy of two photons in our measurement. Therefore, we attribute the nonlinear absorption that we observed in glasses to impurities or defects. The measured nonlinear absorption coefficients were of the order of a few cm/TW in the glasses and of the order of 10 cm/GW in the crystals, four orders of magnitude higher than in glasses. 292 refs.« less

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.

InGaP Heterojunction Barrier Solar Cells

NASA Technical Reports Server (NTRS)

Welser, Roger E.

2010-01-01

A new solar-cell structure utilizes a single, ultra-wide well of either gallium arsenide (GaAs) or indium-gallium-phosphide (InGaP) in the depletion region of a wide bandgap matrix, instead of the usual multiple quantum well layers. These InGaP barrier layers are effective at reducing diode dark current, and photogenerated carrier escape is maximized by the proper design of the electric field and barrier profile. With the new material, open-circuit voltage enhancements of 40 and 100 mV (versus PIN control systems) are possible without any degradation in short-circuit current. Basic tenets of quantum-well and quantum- dot solar cells are utilized, but instead of using multiple thin layers, a single wide well works better. InGaP is used as a barrier material, which increases open current, while simultaneously lowering dark current, reducing both hole diffusion from the base, and space charge recombination within the depletion region. Both the built-in field and the barrier profile are tailored to enhance thermionic emissions, which maximizes the photocurrent at forward bias, with a demonstrated voltage increase. An InGaP heterojunction barrier solar cell consists of a single, ultra-wide GaAs, aluminum-gallium-arsenide (AlGaAs), or lower-energy-gap InGaP absorber well placed within the depletion region of an otherwise wide bandgap PIN diode. Photogenerated electron collection is unencumbered in this structure. InGaAs wells can be added to the thick GaAs absorber layer to capture lower-energy photons.

Asphaltenes as new objects for nanoelectronics

NASA Astrophysics Data System (ADS)

Dolomatov, M. Yu; Petrov, A. M.; Bakhtizin, R. Z.; Dolomatova, M. M.; Khairudinov, I. R.; Shutkova, S. A.; Kovaleva, E. A.; Paymurzina, N. Kh

2017-05-01

Abstract. Modern carbon nanomaterials (carbon nanotubes, graphenes, fullerenes, polycyclic molecules) are products of rather complicated technologies. Therefore development of new not expensive materials on the basis of natural substances, in particular high-molecular compounds of oil - asphaltenes, is actual for nanoelectronics. Asphaltenes are complex materials that are found in crude oil, bitumen and high-boiling hydrocarbons distillates. Usually asphaltenes are composed mainly of polyaromatic carbon with a small amount of vanadium and nickel, which are in porphyrin structures. Molecules of asphaltenes may contain 5-10-member benzene and naphthenic rings in their structure and also have paramagnetic centers. A variety of techniques: electronic phenomenological spectroscopy (EPS), atomic force microscopy (AFM) and quantum chemistry calculations were used to define the structure of oil asphaltenes. It was supposed that asphaltene fraction is a strong donor (ionization potential 4.10-6.70 eV) and an acceptor (electron affinity 1.80-2.50 eV). The structures of asphaltenes fragments were calculated by RHF-6-31G** methods. AFM images of asphaltenes obtained from crude oil showed the presence of structure fragments ranged from 3 to 10 nm, disposed to strong intermolecular interactions. We used doped compounds for formation of wide band gap amorphous semiconductors from a concentrates of asphaltens. Changes of conductivity in dispersed petroleum systems (DPS) were studied during a pyrolysis at 500 K. The numerous experiments defined of conductivity testify about phase transitions dielectric - semiconductor in DPS for range of 360 - 400 K. The main conclusion is paramagnetic phase of asphaltenes is organic amorphous wide band gap semiconductor. Besides this substance can be consider as an organic spin glasses.

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.

Room-temperature ballistic transport in III-nitride heterostructures.

PubMed

Matioli, Elison; Palacios, Tomás

2015-02-11

Room-temperature (RT) ballistic transport of electrons is experimentally observed and theoretically investigated in III-nitrides. This has been largely investigated at low temperatures in low band gap III-V materials due to their high electron mobilities. However, their application to RT ballistic devices is limited by their low optical phonon energies, close to KT at 300 K. In addition, the short electron mean-free-path at RT requires nanoscale devices for which surface effects are a limitation in these materials. We explore the unique properties of wide band-gap III-nitride semiconductors to demonstrate RT ballistic devices. A theoretical model is proposed to corroborate experimentally their optical phonon energy of 92 meV, which is ∼4× larger than in other III-V semiconductors. This allows RT ballistic devices operating at larger voltages and currents. An additional model is described to determine experimentally a characteristic dimension for ballistic transport of 188 nm. Another remarkable property is their short carrier depletion at device sidewalls, down to 13 nm, which allows top-down nanofabrication of very narrow ballistic devices. These results open a wealth of new systems and basic transport studies possible at RT.

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.

Electronic structure and linear optical properties of ZnSe and ZnSe:Mn.

PubMed

Su, Kang; Wang, Yuhua

2010-03-01

As an important wide band-gap II-VI semiconductor, ZnSe has attracted much attention for its various applications in photo-electronic devices such as blue light-emitting diodes and blue-green diode lasers. Mn-doped ZnSe is an excellent quantum dot material. The electronic structures of the sphalerite ZnSe and ZnSe:Mn were calculated using the Vienna ab initio Simulation Package with ultra-soft pseudo potentials and Material Studio. The calculated equilibrium lattice constants agree well with the experimental values. Using the optimized equilibrium lattice constants, the densities of states and energy band structures were further calculated. By analyzing the partial densities of states, the contributions of different electron states in different atoms were estimated. The p states of Zn mostly contribute to the top of the valence band, and the s states of Zn and the s states of Se have major effects on the bottom of the conduction band. The calculated results of ZnSe:Mn show the band gap was changed from 2.48 to 1.1 eV. The calculated linear optical properties, such as refractive index and absorption spectrum, are in good agreement with experimental values.

Electron interactions, spin-orbit coupling, intersite correlations in pyrochlore iridates: a comparison of single-site and cluster calculations

NASA Astrophysics Data System (ADS)

Wang, Runzhi; Go, Ara; Millis, Andrew

Pyrochlore iridates (R2 Ir2O7) are studied using density functional theory plus single-site and cluster dynamical mean-field theory (DFT+DMFT). The calculations include spin-orbit coupling. Significant differences between the single-site and cluster calculations are found. The single-site approximation fails to account for the properties of the paramagnetic insulator phase, in particular predicting a larger gap than found in experiments, while cluster calculations yield gaps consistent with transport data. A ground-state phase diagram is computed. Paramagnetic metal, metallic all-in/all-out (AIAO) and insulating AIAO phases are found. Tilted Weyl cones are observed in the AIAO metallic phase for a relatively wide range of interaction strength. Our paramagnetic calculations predict almost identical behaviors for the Y and Eu compound, conflicting with the strong material dependence reported in experiments. Inclusion of magnetic order restores the material difference. The physical origin of the difference is discussed. The results indicate that intersite effects, most likely of antiferromagnetic origin, play an important role in studying the physics of pyrochlore iridates. This work is supported by DOE-ER046169.

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.

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

NASA Astrophysics Data System (ADS)

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

2015-07-01

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

Non-monotonic temperature dependence of radiation defect dynamics in silicon carbide

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

Bayu Aji, L. B.; Wallace, J. B.; Shao, L.

Understanding response of solids to particle irradiation remains a major materials physics challenge. This applies even to SiC, which is a prototypical nuclear ceramic and wide-band-gap semiconductor material. The lack of predictability is largely related to the complex, dynamic nature of radiation defect formation. Here, we use a novel pulsed-ion-beam method to study dynamic annealing in 4H-SiC ion-bombarded in the temperature range of 25–250 °C. We find that, while the defect recombination efficiency shows an expected monotonic increase with increasing temperature, the defect lifetime exhibits a non-monotonic temperature dependence with a maximum at ~100 °C. This finding indicates a changemore » in the dominant defect interaction mechanism at ~100 °C. As a result, the understanding of radiation defect dynamics may suggest new paths to designing radiation-resistant materials.« less

Non-monotonic temperature dependence of radiation defect dynamics in silicon carbide

DOE PAGES

Bayu Aji, L. B.; Wallace, J. B.; Shao, L.; ...

2016-08-03

Understanding response of solids to particle irradiation remains a major materials physics challenge. This applies even to SiC, which is a prototypical nuclear ceramic and wide-band-gap semiconductor material. The lack of predictability is largely related to the complex, dynamic nature of radiation defect formation. Here, we use a novel pulsed-ion-beam method to study dynamic annealing in 4H-SiC ion-bombarded in the temperature range of 25–250 °C. We find that, while the defect recombination efficiency shows an expected monotonic increase with increasing temperature, the defect lifetime exhibits a non-monotonic temperature dependence with a maximum at ~100 °C. This finding indicates a changemore » in the dominant defect interaction mechanism at ~100 °C. As a result, the understanding of radiation defect dynamics may suggest new paths to designing radiation-resistant materials.« less

Green, stable and earth abundant ionic PV absorbers based on chalcogenide perovskite

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

Zeng, Hao

Searching for inexpensive, environment-friendly, and air-stable absorber materials for thin film solar cells has become a key thrust of PV research. Supported by this one-year award, the UB-RPI team aims to develop a novel class of semiconductors — chalcogenide perovskites. Sharing some similarities to the widely researched halide perovskites, and unlike most conventional semiconductors, the chalcogenide perovskites are strongly ionic. Such characteristics is expected to provide intrinsic defect properties favorable for charge transport in PV absorbers. In this one-year project, we confirmed structural stability of the BaZrS3 material through high pressure Raman studies. We find no evidence that the perovskitemore » structure of BaZrS3 undergoes any phase changes under hydrostatic pressure to at least 8.9 GPa. Our results indicate the robust structural stability of BaZrS3, and suggest cation alloying as a viable approach for band-gap engineering for photovoltaic and other applications. We also achieved reduced band gap to 1.45 eV by Ti-alloying of BaZrS3, which is close to the optimal value for a single junction solar cell. We further synthesized BaZrS3 thin films with desired crystal structure and band gap. The optical absorption is high as expected. The carrier mobility is moderate. The high processing temperature limits its ability for device integration. We are working on deposition of chalcogenide perovskite thin films using molecular beam epitaxy.« less

Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials.

PubMed

Ding, Wenjun; Zhu, Jianbao; Wang, Zhe; Gao, Yanfei; Xiao, Di; Gu, Yi; Zhang, Zhenyu; Zhu, Wenguang

2017-04-07

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In 2 Se 3 and other III 2 -VI 3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In 2 Se 3 /graphene, exhibiting a tunable Schottky barrier, and In 2 Se 3 /WSe 2 , showing a significant band gap reduction in the combined system. These findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.

Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials

PubMed Central

Ding, Wenjun; Zhu, Jianbao; Wang, Zhe; Gao, Yanfei; Xiao, Di; Gu, Yi; Zhang, Zhenyu; Zhu, Wenguang

2017-01-01

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In2Se3 and other III2-VI3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In2Se3/graphene, exhibiting a tunable Schottky barrier, and In2Se3/WSe2, showing a significant band gap reduction in the combined system. These findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications. PMID:28387225

Prediction of intrinsic two-dimensional ferroelectrics in In2Se3 and other III2-VI3 van der Waals materials

NASA Astrophysics Data System (ADS)

Ding, Wenjun; Zhu, Jianbao; Wang, Zhe; Gao, Yanfei; Xiao, Di; Gu, Yi; Zhang, Zhenyu; Zhu, Wenguang

2017-04-01

Interest in two-dimensional (2D) van der Waals materials has grown rapidly across multiple scientific and engineering disciplines in recent years. However, ferroelectricity, the presence of a spontaneous electric polarization, which is important in many practical applications, has rarely been reported in such materials so far. Here we employ first-principles calculations to discover a branch of the 2D materials family, based on In2Se3 and other III2-VI3 van der Waals materials, that exhibits room-temperature ferroelectricity with reversible spontaneous electric polarization in both out-of-plane and in-plane orientations. The device potential of these 2D ferroelectric materials is further demonstrated using the examples of van der Waals heterostructures of In2Se3/graphene, exhibiting a tunable Schottky barrier, and In2Se3/WSe2, showing a significant band gap reduction in the combined system. These findings promise to substantially broaden the tunability of van der Waals heterostructures for a wide range of applications.

Tunable band gaps in bio-inspired periodic composites with nacre-like microstructure

NASA Astrophysics Data System (ADS)

Chen, Yanyu; Wang, Lifeng

2014-08-01

Periodic composite materials have many promising applications due to their unique ability to control the propagation of waves. Here, we report the existence and frequency tunability of complete elastic wave band gaps in bio-inspired periodic composites with nacre-like, brick-and-mortar microstructure. Numerical results show that complete band gaps in these periodic composites derive from local resonances or Bragg scattering, depending on the lattice angle and the volume fraction of each phase in the composites. The investigation of elastic wave propagation in finite periodic composites validates the simulated complete band gaps and further reveals the mechanisms leading to complete band gaps. Moreover, our results indicate that the topological arrangement of the mineral platelets and changes of material properties can be utilized to tune the evolution of complete band gaps. Our finding provides new opportunities to design mechanically robust periodic composite materials for wave absorption under hostile environments, such as for deep water applications.

Orbital-dependent Electron-Hole Interaction in Graphene and Associated Multi-Layer Structures

PubMed Central

Deng, Tianqi; Su, Haibin

2015-01-01

We develop an orbital-dependent potential to describe electron-hole interaction in materials with structural 2D character, i.e. quasi-2D materials. The modulated orbital-dependent potentials are also constructed with non-local screening, multi-layer screening, and finite gap due to the coupling with substrates. We apply the excitonic Hamiltonian in coordinate-space with developed effective electron-hole interacting potentials to compute excitons’ binding strength at M (π band) and Γ (σ band) points in graphene and its associated multi-layer forms. The orbital-dependent potential provides a range-separated property for regulating both long- and short-range interactions. This accounts for the existence of the resonant π exciton in single- and bi-layer graphenes. The remarkable strong electron-hole interaction in σ orbitals plays a decisive role in the existence of σ exciton in graphene stack at room temperature. The interplay between gap-opening and screening from substrates shed a light on the weak dependence of σ exciton binding energy on the thickness of graphene stacks. Moreover, the analysis of non-hydrogenic exciton spectrum in quasi-2D systems clearly demonstrates the remarkable comparable contribution of orbital dependent potential with respect to non-local screening process. The understanding of orbital-dependent potential developed in this work is potentially applicable for a wide range of materials with low dimension. PMID:26610715

Cluster-assembled materials based on M12N12 (M = Al, Ga) fullerene-like clusters.

PubMed

Yong, Yongliang; Song, Bin; He, Pimo

2011-09-28

We report the results of density functional theory calculations on cluster-assembled materials based on M(12)N(12) (M = Al, Ga) fullerene-like clusters. Our results show that the M(12)N(12) fullerene-like structure with six isolated four-membered rings (4NRs) and eight six-membered rings (6NRs) has a T(h) symmetry and a large HOMO-LUMO gap, indicating that the M(12)N(12) cluster would be ideal building blocks for the synthesis of cluster-assembled materials. Via the coalescence of M(12)N(12) building blocks, we find that the M(12)N(12) clusters can bind into stable assemblies by either 6NR or 4NR face coalescence, which enables the construction of rhombohedral or cubic nanoporous framework of varying porosity. The rhombohedral-MN phase is energetically more favorable than the cubic-MN phase. The M(12)N(12) fullerene-like structures in both phases are maintained and the M-N bond lengths between M(12)N(12) monomers are slightly larger than that in isolated M(12)N(12) clusters and the bulk wurtzite phases. The band analysis of both phases reveals that they are all wide-gap semiconductors. Because of the nanoporous character of these phases, they could be used for gas storage, heterogeneous catalysis, filtration and so on.

Investigation of wide band gap semiconductors: Electrical, optical, and structural properties

NASA Astrophysics Data System (ADS)

Gong, Yinyan

Wide band gap semiconductors are important for many device applications, particularly for lasers and light emitting diodes. In this thesis, we studied (1) the enhancement, by thermal annealing, of p-type doping in Mg-doped GaN grown by metal-organic chemical vapor deposition (MOCVD), (2) the formation of type-II ZnTe quantum dots (QDs) in Zn-Se-Te multilayers with submonolayer insertion of ZnTe, as well as the mechanism of the increase of acceptor incorporation in such samples, (3) optical properties of colloidal-synthesized ZnO nanocrystals. For GaN:Mg grown by MOCVD, it is found that atomic hydrogen, generated during growth, acts as a compensating donor and thus increases the solubility of the acceptor dopant; subsequent to the growth, H can be easily removed and leaves Mg in excess of its equilibrium solubility. For Zn-Se-Te multilayers with submonolayer insertions of ZnTe, it is found that type-II ZnTe QDs are formed even with only one deposition cycle of submonolayer ZnTe. However, the density of QDs in this case is lower than for samples with three consecutive deposition cycles of ZnTe. Moreover, for Zn-Te-Se multilayers where N is deposited together with Te, it is found that N (acceptor dopant) is embedded in ZnTe-rich nanoislands, a material readily doped p-type. We note that only minimal amounts of Te are incorporated in the overall epitaxial film; thus the overall energy gap remains close to that of pure ZnSe. Finally, we studied the optical properties of collidal-synthesized nanocrystals of ZnO, a material of great interest because of its large energy gap (˜3.36 eV at room temperature (RT)) together with a high exciton binding energy (˜60 meV at RT). The photoluminescence (PL) of all our samples consists of a dominant near-band-edge UV emission and a weak broad green emission. The origin of the observed green emission is investigated, and attributed to oxygen vacancies near the surface. A simple model for the recombination process, involving free holes and oxygen vacancies, is proposed. Also the size of the ZnO spherical nanoparticles is estimated from the peak position of the green PL. The results are in good agreement with those from TEM measurements.

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

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.

Noncircular features in Saturn's rings III: The Cassini Division

NASA Astrophysics Data System (ADS)

French, Richard G.; Nicholson, Philip D.; McGhee-French, Colleen A.; Lonergan, Katherine; Sepersky, Talia; Hedman, Mathew M.; Marouf, Essam A.; Colwell, Joshua E.

2016-08-01

We have conducted a comprehensive survey of 22 sharp-edged ringlets and gaps in the Cassini Division of Saturn's rings, making use of nearly 200 high-SNR stellar and radio occultation chords obtained by the Cassini VIMS, UVIS, and RSS instruments between 2005 and 2013. We measure eccentricities from as small as ae = 80 m to nearly 30 km, free normal modes with amplitudes from ∼ 0.1 to 4.1 km, and detectable inclinations as small as asini = 0.2 km. Throughout the entire region, the Mimas 2.1 ILR (inner Lindblad resonance) produces systematic forced m = 2 distortions that quantitatively match the expected amplitudes, phases, and pattern speed. The narrow Russell, Jeffreys, Kuiper, Bessel, and Barnard gaps are simplest, and do not contain dense ringlets. Their outer edges are generally quite sharp and four of them are circular to within ∼0.25 km, whereas most of the inner gap edges have significant eccentricities. Three gaps are more complex, containing one or more isolated ringlets. First among these is the 361 km-wide Huygens gap, containing two ringlets. The wider Huygens ringlet has nearly identical eccentricities on the two edges, in addition to OLR-type (outer Lindblad resonance) normal modes on the inner edge and ILR-type modes on the outer edge. A secondary m = 1 (eccentric) mode is present on the outer edge of the ringlet, with a pattern speed similar to that of the B ring's outer edge. Variations in the ringlet's width are complex, but are statistically consistent with the expected magnitudes resulting from the random superposition of the multiple normal modes on the two edges. Also present in the Huygens gap is the very narrow so-called Strange ringlet, with a substantial eccentricity and inclination, as well as both ILR- and OLR-type normal modes. The 100 km-wide Herschel gap's inner edge is highly eccentric, with at least seven ILR-type normal modes. The outer gap edge is also eccentric, and hosts four OLR-type normal modes, and a secondary m = 1 mode with a pattern speed quite close to that of the B ring's outer edge. The Herschel ringlet itself is eccentric and inclined, but neither the pericenters nor the nodes are well-aligned. The third of the complex gaps is the 241 km-wide Laplace gap, containing the Laplace ringlet. Both gap edges are eccentric, with very similar pericenter longitudes and apsidal precession rates, in spite of their large radial separation. The Laplace ringlet has eccentric edges and an abundance of normal modes. Like the Herschel ringlet, the Laplace ringlet does not precess rigidly and does not conform to the usual dynamical picture of an eccentric ringlet. Normal modes are abundant in the Cassini Division. Consistently, we find free ILR-type normal modes (m > 0) at the outer edges of ringlets and the inner edges of gaps, and free OLR-type normal modes (m ≤ 0) at inner ringlet edges and outer edges of gaps, as expected from the resonant cavity model of normal modes. We estimate the surface density of ring features from the resonance locations of the normal modes. The Cassini Division exhibits apsidal precession rates that are anomalously large, compared to the predicted values based on Saturn's zonal gravity field. The overall radial trend matches the secular contribution expected from the nearby B ring, assuming a surface mass density of Σ = 100 gm cm-2. However, the outer edges of the Huygens and Laplace gaps, and the outer edge of the Laplace ringlet, have conspicuously large residuals, exceeding their predicted precession rates by more than 0 .03∘d-1 . These patterns are probably the result of forcing by nearby ring material, but at present we cannot account for them in detail.

Defect-mediated magnetism of transition metal doped zinc oxide thin films

NASA Astrophysics Data System (ADS)

Roberts, Bradley Kirk

Magnetism in transition metal doped wide band-gap materials is of interest to further the fundamental science of materials and future spintronics applications. Large inter-dopant separations require mediation of ferromagnetism by some method; carrier-mediated mechanisms are typically applicable to dilute magnetic semiconductors with low Curie temperatures. Dilute magnetic oxides, commonly with poor conductivity and TC above room temperature, cannot be described within this theory. Recent experiment and theory developments suggest that ferromagnetic exchange in these materials can be mediated by defects. This research includes experimental results justifying and developing this approach. Thin films of Cr doped ZnO (band gap ˜3.3 eV) were deposited with several processing variations to enhance the effects of either 0-dimensional (vacancy, hydrogen-related defect) or two-dimensional defects (surface/interface) and thereby affect magnetism and conductivity. We observe surface magnetism in dielectric thin films of oxygen-saturated ZnO:Cr with spontaneous magnetic moment and conductance dropping approximately exponentially with increasing thickness. Uniform defect concentrations would not result in such magnetic ordering behavior indicating that magnetism is mediated either by surface defects or differing concentrations of point defects near the surface. Polarized neutron reflectivity profiling confirms a magnetically active region of ˜8 nm at the film surface. Hydrogen is notoriously present as a defect and carrier dopant in ZnO, and artificial introduction of hydrogen in dielectric ZnO:Cr films results in varying electronic and magnetic behavior. Free carriers introduced with hydrogen doping are not spin-polarized requiring an alternative explanation for ferromagnetism. We find from positron annihilation spectroscopy measurements that hydrogen doping increases the concentration of an altered VZn-related defect (a preliminary interpretation) throughout the film, which is may be magnetically active as mediator. Measurements suggest that this defect contribution is strongest (or concentration higher) near the surface too. This study concerns the wide-gap oxide ZnO when doped with the transition metal Cr, below the percolation threshold, and subject to defects that mediate ferromagnetism independent of polarized free carriers. Ultimately, by adjusting the volumetric concentration of certain defects, ferromagnetic ordering in ZnO:Cr can be controlled. The potential applicability of novel theories of defect-mediated magnetism to this system is discussed.

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.

Experimental study of the vidicon system for information recording using the wide-gap spark chamber of gamma - telescope gamma-I

NASA Technical Reports Server (NTRS)

Akimov, V. V.; Bazer-Bashv, R.; Voronov, S. A.; Galper, A. M.; Gro, M.; Kalinkin, L. F.; Kerl, P.; Kozlov, V. D.; Koten, F.; Kretol, D.

1979-01-01

The development of the gamma ray telescope is investigated. The wide gap spark chambers, used to identify the gamma quanta and to determine the directions of their arrival, are examined. Two systems of information recording with the spark chambers photographic and vidicon system are compared.

An investigation on the quality of midwifery services from the viewpoint of the clients in Isfahan through SERVQUAL model

PubMed Central

Oliaee, Zohreh; Jabbari, Alireza; Ehsanpour, Soheila

2016-01-01

Background: Quality of care is of great importance in health services as these services have the important mission to preserve health, and to give care to the society. The present study aimed to investigate the quality of midwifery services from the viewpoint of the clients, under coverage of health care centers in Isfahan, through SERVQUAL model. Materials and Methods: This descriptive and analytical study was conducted on 218 subjects in 2014. Study population comprised the women referring to midwifery services clinics in health care centers in Isfahan. Data of the subjects (n = 218) were collected by SERVQUAL model containing the dimensions of tangibles, reliability, responsiveness, assurance, and empathy. Data were analyzed by paired t-test, Spearman and Pearson correlation coefficients, and independent t-test through SPSS 20. Results: There was a negative gap in all five relevant dimensions of giving services. The widest gap was in the mean of dimension of tangibles (−1.5), and the narrowest gap was in the dimension of assurance (−0.9). There was no significant association between the scores of expectations and perceptions, and age, education level, occupation, and marital status. Conclusions: The obtained negative gap showed that the level of service receivers' perception from existing condition was far from their expectation, and there was a wide gap between attaining their satisfaction with midwifery services and their expectation and reaching their appropriate level of services. PMID:27186207

Comparison of marginal adaptation of mineral trioxide aggregate, glass ionomer cement and intermediate restorative material as root-end filling materials, using scanning electron microscope: An in vitro study

PubMed Central

Gundam, Sirisha; Patil, Jayaprakash; Venigalla, Bhuvan Shome; Yadanaparti, Sravanthi; Maddu, Radhika; Gurram, Sindhura Reddy

2014-01-01

Aim: The present study compares the marginal adaption of Mineral Trioxide Aggregate (MTA), Glass Ionomer Cement (GIC) and Intermediate Restorative Material (IRM) as root-end filling materials in extracted human teeth using Scanning Electron Microscope (SEM). Materials and Methods: Thirty single rooted human teeth were obturated with Gutta-percha after cleaning and shaping. Apical 3 mm of roots were resected and retrofilled with MTA, GIC and IRM. One millimeter transverse section of the retrofilled area was used to study the marginal adaptation of the restorative material with the dentin. Mounted specimens were examined using SEM at approximately 15 Kv and 10-6 Torr under high vacuum condition. At 2000 X magnification, the gap size at the material-tooth interface was recorded at 2 points in microns. Statistical Analysis: One way ANOVA Analysis of the data from the experimental group was carried out with gap size as the dependent variable, and material as independent variable. Results: The lowest mean value of gap size was recorded in MTA group (0.722 ± 0.438 μm) and the largest mean gap in GIC group (1.778 ± 0.697 μm). Conclusion: MTA showed least gap size when compared to IRM and GIC suggesting a better marginal adaptation. PMID:25506146

Material conformity and bactericidal properties of high-frequency-pulse-modulated and low-frequency-pulse-excited plasmas

NASA Astrophysics Data System (ADS)

Okawa, H.; Akitsu, T.

2018-05-01

Plasma sterilization attracts an increasing attention as an alternative method for chemical sterilization. In this study, we investigate plasma sterilization for practical applications, particularly in dentistry and oral surgery [1]. Helium-diluted oxygen was excited by a dielectric barrier electrode at normal atmospheric pressure. Control of the neutral gas temperature was performed under the plasma sterilization. The relation between the intensity of the spectral emission from the excited oxygen atoms and bactericidal effect was investigated using Bacillus stearothermophilus and opportunistic infection bacterium. A comparison is performed with a low-frequency wide-gap discharge. Degradation and material conformity were investigated using the Tyvek unwoven fabric for the sterile package and soft-silicone resin, methyl-methacrylate powder filler used in the dental surgery.

Origin of the 1 eV-reflectivity edges in high-T c superconducting cuprates

NASA Astrophysics Data System (ADS)

Tajima, S.; Uchida, S.; Kaneko, T.; Tomeno, I.; Kosuge, M.; Yamauchi, H.; Koshizuka, N.

1992-05-01

The reflectivity edge commonly observed at around 1 eV in the optical spectrum is investigated for a number of high- Tc superconducting cuprates. We have found that the edge energy ( ωedge) is almost independent of doping concentration in each material but varies widely among the materials dependent on the average CuO 2-plane spacing d c. This is consistent with a view supposing that the observed reflectivity edge corresponds to the plasma edge associated with the renormalized two-dimensional band, which would be nearly half-filled and has been reconstructed on doping from the gap-separated states of the charge transfer insulator as a result of reduced renormalization. We could not find a universal correlation between Tc and ω'p2.

Interaction of Intense Short Laser Pulses with Air and Dielectric Materials

NASA Astrophysics Data System (ADS)

Eisenmann, S.; Katzir, Y.; Zigler, A.; Fibich, G.; Louzon, E.; Ehrlich, Y.; Henis, Z.; Pecker, S.; Fisher, D.; Fraenkel, M.

A study of the propagation of intense short laser pulses in air and the interaction of these pulses with distant targets is described. It is shown that the beam filamentation pattern can be controlled by introducing beam astigmatism. In addition, it is demonstrated that the collapse distance of intense femtosecond laser beams scales as P-1/2 for input powers that are moderately above the critical power for self focusing, and that at higher powers the collapse distance scales as P-1. Related to the interaction of intense short pulses with distant targets, it is measured that the threshold fluence for optical damage in wide gap materials is lower by up to 20% for negatively chirped pulses than for positively chirped, at pulse durations ranging from 60 fs to 1 ps.

Laser jetting of femto-liter metal droplets for high resolution 3D printed structures

NASA Astrophysics Data System (ADS)

Zenou, M.; Sa'Ar, A.; Kotler, Z.

2015-11-01

Laser induced forward transfer (LIFT) is employed in a special, high accuracy jetting regime, by adequately matching the sub-nanosecond pulse duration to the metal donor layer thickness. Under such conditions, an effective solid nozzle is formed, providing stability and directionality to the femto-liter droplets which are printed from a large gap in excess of 400 μm. We illustrate the wide applicability of this method by printing several 3D metal objects. First, very high aspect ratio (A/R > 20), micron scale, copper pillars in various configuration, upright and arbitrarily bent, then a micron scale 3D object composed of gold and copper. Such a digital printing method could serve the generation of complex, multi-material, micron-scale, 3D materials and novel structures.

Space processing of electronic materials

NASA Technical Reports Server (NTRS)

Holland, L. R.

1982-01-01

The bulk growth of solid solution alloys of mercury telluride and cadmium telluride is discussed. These alloys are usually described by the formula Hg1-xCdxTe, and are useful for the construction of infrared detectors. The electronic energy band gap can be controlled between zero and 1.6 electron volts by adjusting the composition x. The most useful materials are at x approximately 20%, suitable for detection wavelengths of about 10 micrometers. The problems of growing large crystals are rooted in the wide phase diagram of the HgTe-CdTe pseudobinary system which leads to exaggerate segregation in freezing, constitutional supercooling, and other difficulties, and in the high vapor pressure of mercury at the growth temperatures, which leads to loss of stoichiometry and to the necessity of working in strong, pressure resistant sealed containers.

Facile approach to synthesis the curly leaf-like Nano-sheets of g-C3N4 with enhanced photocatalytic ability

NASA Astrophysics Data System (ADS)

Zhao, Zhiren; Li, Kebin; Muhmood, Tahir; Xia, Mingzhu; Wang, Fengyun

2018-03-01

Exfoliation of porous g-C3N4 has been proved a very effective way to prepare g-C3N4 nanosheets (2D layered materials). Here, we present an environment-friendly, high-efficiency and easy scale-up preparation method of curly leaf-like g-C3N4 nanosheets (CL-CN) by liquid-phase exfoliation of honeycomb-like porous g-C3N4 (HP-CN). Two-dimensional curly nanosheets have induced excellent physicochemical properties, i.e. large surface area, high fluorescence quantum efficiency, wide band gap and good water-dispersibility. The photocatalytic performance of CL-CN in degradation of RhB under visible light is much better than that of honeycomb-like porous g-C3N4 and bulk g-C3N4. The improved photocatalytic performance of CL-CN is well explained by the improved physicochemical properties and photocatalytic mechanism. In addition, CL-CN being a 2D layered material with excellent photoluminescence characteristic and non-toxic behavior can be widely applied in bio-medicine, bio-imaging and biosensors field.

Designing Phononic Crystals with Wide and Robust Band Gaps

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

Jia, Zian; Chen, Yanyu; Yang, Haoxiang

Here, phononic crystals (PnCs) engineered to manipulate and control the propagation of mechanical waves have enabled the design of a range of novel devices, such as waveguides, frequency modulators, and acoustic cloaks, for which wide and robust phononic band gaps are highly preferable. While numerous PnCs have been designed in recent decades, to the best of our knowledge, PnCs that possess simultaneous wide and robust band gaps (to randomness and deformations) have not yet been reported. Here, we demonstrate that by combining the band-gap formation mechanisms of Bragg scattering and local resonances (the latter one is dominating), PnCs with widemore » and robust phononic band gaps can be established. The robustness of the phononic band gaps are then discussed from two aspects: robustness to geometric randomness (manufacture defects) and robustness to deformations (mechanical stimuli). Analytical formulations further predict the optimal design parameters, and an uncertainty analysis quantifies the randomness effect of each designing parameter. Moreover, we show that the deformation robustness originates from a local resonance-dominant mechanism together with the suppression of structural instability. Importantly, the proposed PnCs require only a small number of layers of elements (three unit cells) to obtain broad, robust, and strong attenuation bands, which offer great potential in designing flexible and deformable phononic devices.« less

Designing Phononic Crystals with Wide and Robust Band Gaps

DOE PAGES

Jia, Zian; Chen, Yanyu; Yang, Haoxiang; ...

2018-04-16

Here, phononic crystals (PnCs) engineered to manipulate and control the propagation of mechanical waves have enabled the design of a range of novel devices, such as waveguides, frequency modulators, and acoustic cloaks, for which wide and robust phononic band gaps are highly preferable. While numerous PnCs have been designed in recent decades, to the best of our knowledge, PnCs that possess simultaneous wide and robust band gaps (to randomness and deformations) have not yet been reported. Here, we demonstrate that by combining the band-gap formation mechanisms of Bragg scattering and local resonances (the latter one is dominating), PnCs with widemore » and robust phononic band gaps can be established. The robustness of the phononic band gaps are then discussed from two aspects: robustness to geometric randomness (manufacture defects) and robustness to deformations (mechanical stimuli). Analytical formulations further predict the optimal design parameters, and an uncertainty analysis quantifies the randomness effect of each designing parameter. Moreover, we show that the deformation robustness originates from a local resonance-dominant mechanism together with the suppression of structural instability. Importantly, the proposed PnCs require only a small number of layers of elements (three unit cells) to obtain broad, robust, and strong attenuation bands, which offer great potential in designing flexible and deformable phononic devices.« less

Graphitic nanofilms of zinc-blende materials: ab initio calculations

NASA Astrophysics Data System (ADS)

Hu, San-Lue; Zhao, Li; Li, Yan-Li

2017-12-01

Ab initio calculations on ultra-thin nanofilms of 25 kinds of zinc-blende semiconductors demonstrate their stable geometry structures growth along (1 1 1) surface. Our results show that the (1 1 1) surfaces of 9 kinds of zinc-blende semiconductors can transform into a stable graphitelike structure within a certain thickness. The tensile strain effect on the thickness of graphitic films is not obvious. The band gaps of stable graphitic films can be tuned over a wide range by epitaxial tensile strain, which is important for applications in microelectronic devices, solar cells and light-emitting diodes.

Annual Progress Report of Research Activities that Occured in the Coordinated Science Laboratory for July 1, 1982 through Jun 30, 1983,

DTIC Science & Technology

1983-08-01

particular fabrication concerns, both the emitter and collector region were made of Al„ -Ga0 5As wide gap material. Devices with emitter area of 10 x 60...im and collector area of 50 x 60 (im exhi- bited current gains of 500 for a base doping of 10 cm and thickness of 500 A, and 1700 for a base...spreading over a large enough distance, it is usually necessary to heat the surface to a temperature at which not just diffusion, but also

Vision 2040: A Roadmap for Integrated, Multiscale Modeling and Simulation of Materials and Systems

NASA Technical Reports Server (NTRS)

Liu, Xuan; Furrer, David; Kosters, Jared; Holmes, Jack

2018-01-01

Over the last few decades, advances in high-performance computing, new materials characterization methods, and, more recently, an emphasis on integrated computational materials engineering (ICME) and additive manufacturing have been a catalyst for multiscale modeling and simulation-based design of materials and structures in the aerospace industry. While these advances have driven significant progress in the development of aerospace components and systems, that progress has been limited by persistent technology and infrastructure challenges that must be overcome to realize the full potential of integrated materials and systems design and simulation modeling throughout the supply chain. As a result, NASA's Transformational Tools and Technology (TTT) Project sponsored a study (performed by a diverse team led by Pratt & Whitney) to define the potential 25-year future state required for integrated multiscale modeling of materials and systems (e.g., load-bearing structures) to accelerate the pace and reduce the expense of innovation in future aerospace and aeronautical systems. This report describes the findings of this 2040 Vision study (e.g., the 2040 vision state; the required interdependent core technical work areas, Key Element (KE); identified gaps and actions to close those gaps; and major recommendations) which constitutes a community consensus document as it is a result of over 450 professionals input obtain via: 1) four society workshops (AIAA, NAFEMS, and two TMS), 2) community-wide survey, and 3) the establishment of 9 expert panels (one per KE) consisting on average of 10 non-team members from academia, government and industry to review, update content, and prioritize gaps and actions. The study envisions the development of a cyber-physical-social ecosystem comprised of experimentally verified and validated computational models, tools, and techniques, along with the associated digital tapestry, that impacts the entire supply chain to enable cost-effective, rapid, and revolutionary design of fit-for-purpose materials, components, and systems. Although the vision focused on aeronautics and space applications, it is believed that other engineering communities (e.g., automotive, biomedical, etc.) can benefit as well from the proposed framework with only minor modifications. Finally, it is TTT's hope and desire that this vision provides the strategic guidance to both public and private research and development decision makers to make the proposed 2040 vision state a reality and thereby provide a significant advancement in the United States global competitiveness.

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.

Electronic, Optical, and Thermal Properties of Reduced-Dimensional Semiconductors

NASA Astrophysics Data System (ADS)

Huang, Shouting

Reduced-dimensional materials have attracted tremendous attention because of their new physics and exotic properties, which are of great interests for fundamental science. More importantly, the manipulation and engineering of matter on an atomic scale yield promising applications for many fields including nanoelectronics, nanobiotechnology, environments, and renewable energy. Because of the unusual quantum confinement and enhanced surface effect of reduced-dimensional materials, traditional empirical models suffer from necessary but unreliable parameters extracted from previously-studied bulk materials. In this sense, quantitative, parameter-free approaches are highly useful for understanding properties of reduced-dimensional materials and, furthermore, predicting their novel applications. The first-principles density functional theory (DFT) is proven to be a reliable and convenient tool. In particular, recent progress in many-body perturbation theory (MBPT) makes it possible to calculate excited-state properties, e.g., quasiparticle (QP) band gap and optical excitations, by the first-principles approach based on DFT. Therefore, during my PhD study, I employed first-principles calculations based on DFT and MBPT to systematically study fundamental properties of typical reduced-dimensional semiconductors, i.e., the electronic structure, phonons, and optical excitations of core-shell nanowires (NWs) and graphene-like two-dimensional (2D) structures of current interests. First, I present first-principles studies on how to engineer band alignments of nano-sized radial heterojunctions, Si/Ge core-shell NWs. Our calculation reveals that band offsets in these one-dimensional (1D) nanostructures can be tailored by applying axial strain or varying core-shell sizes. In particular, the valence band offset can be efficiently tuned across a wide range and even be diminished via applied strain. Two mechanisms contribute to this tuning of band offsets. Furthermore, varying the size of Si/Ge core-shell NWs and corresponding quantum confinement is shown to be efficient for modifying both valence and conduction band offsets simultaneously. Our proposed approaches to control band offsets in nano-sized heterojunctions may be of practical interest for nanoelectronic and photovoltaic applications. Additionally, I also studied the lattice vibrational modes of Si/Ge core-shell N-Ws. Our calculations show that the internal strain induced by the lattice mismatch between core and shell plays an important role in significantly shifting the frequency of characteristic optical modes of core-shell NWs. In particular, our simulation demonstrates that these frequency shifts can be detected by Raman-scattering experiments, giving rise to a convenient and nondestructive way to obtain structural information of core-shell materials. Meanwhile, another type of collective modes, the radial breathing modes (RBM), is identified in Si-core/Ge-shell NWs and their frequency dependence is explained by an elastic media model. Our studied vibrational modes and their frequency evolution are useful for thermoelectric applications based on core-shell nanostructures. Then I studied optical properties and exciton spectra of 2D semiconducting carbon structures. The energy spectra and wavefunctions of excitons in the 2D graphene derivatives, i.e., graphyne and graphane, are found to be strongly modified by quantum confinement, making them qualitatively different from the usual Rydberg series. However, their parity and optical selection rules are preserved. Thus a one-parameter hydrogenic model is applied to quantitatively explain the ab initio exciton spectra, and allows one to extrapolate the electron-hole binding energy from optical spectroscopies of 2D semiconductors without costly simulations. Meanwhile, our calculated optical absorption spectrum and enhanced spin singlet-triplet splitting project graphyne, an allotrope of graphene, as a good candidate for intriguing energy and biomedical applications. Lastly, we report first-principles results on electronic structures of 2D graphene-like system, i.e., silicene. For planar and simply buckled silicene structures, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by including many-electron effects. However, the other two recently proposed silicene structures exhibit a finite band gap, indicating that they are gapped semiconductors instead of expected Dirac-fermion semimetals. This finite band gap of the latter two structures is preserved even with the Ag substrate included. The gap opening is explained by the symmetry breaking of the buckled structures. Moreover, our GW calculation reveals enhanced many-electron effects in these 2D structures. Finally the band gap of the latter two structures can be tuned in a wide range by applying strain.

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.

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

Effective Materials Property Information Management for the 21st Century

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

Ren, Weiju; Cebon, David; Barabash, Oleg M

2011-01-01

This paper discusses key principles for the development of materials property information management software systems. There are growing needs for automated materials information management in various organizations. In part these are fuelled by the demands for higher efficiency in material testing, product design and engineering analysis. But equally important, organizations are being driven by the needs for consistency, quality and traceability of data, as well as control of access to proprietary or sensitive information. Further, the use of increasingly sophisticated nonlinear, anisotropic and multi-scale engineering analyses requires both processing of large volumes of test data for development of constitutive modelsmore » and complex materials data input for Computer-Aided Engineering (CAE) software. And finally, the globalization of economy often generates great needs for sharing a single gold source of materials information between members of global engineering teams in extended supply-chains. Fortunately material property management systems have kept pace with the growing user demands and evolved to versatile data management systems that can be customized to specific user needs. The more sophisticated of these provide facilities for: (i) data management functions such as access, version, and quality controls; (ii) a wide range of data import, export and analysis capabilities; (iii) data pedigree traceability mechanisms; (iv) data searching, reporting and viewing tools; and (v) access to the information via a wide range of interfaces. In this paper the important requirements for advanced material data management systems, future challenges and opportunities such as automated error checking, data quality characterization, identification of gaps in datasets, as well as functionalities and business models to fuel database growth and maintenance are discussed.« less

PdSe2: Pentagonal Two-Dimensional Layers with High Air Stability for Electronics.

PubMed

Oyedele, Akinola D; Yang, Shize; Liang, Liangbo; Puretzky, Alexander A; Wang, Kai; Zhang, Jingjie; Yu, Peng; Pudasaini, Pushpa R; Ghosh, Avik W; Liu, Zheng; Rouleau, Christopher M; Sumpter, Bobby G; Chisholm, Matthew F; Zhou, Wu; Rack, Philip D; Geohegan, David B; Xiao, Kai

2017-10-11

Most studied two-dimensional (2D) materials exhibit isotropic behavior due to high lattice symmetry; however, lower-symmetry 2D materials such as phosphorene and other elemental 2D materials exhibit very interesting anisotropic properties. In this work, we report the atomic structure, electronic properties, and vibrational modes of few-layered PdSe 2 exfoliated from bulk crystals, a pentagonal 2D layered noble transition metal dichalcogenide with a puckered morphology that is air-stable. Micro-absorption optical spectroscopy and first-principles calculations reveal a wide band gap variation in this material from 0 (bulk) to 1.3 eV (monolayer). The Raman-active vibrational modes of PdSe 2 were identified using polarized Raman spectroscopy, and a strong interlayer interaction was revealed from large, thickness-dependent Raman peak shifts, agreeing with first-principles Raman simulations. Field-effect transistors made from the few-layer PdSe 2 display tunable ambipolar charge carrier conduction with a high electron field-effect mobility of ∼158 cm 2 V -1 s -1 , indicating the promise of this anisotropic, air-stable, pentagonal 2D material for 2D electronics.

Interfacial effects in ZnO nanotubes/needle-structured graphitic diamond nanohybrid for detecting dissolved acetone at room temperature

NASA Astrophysics Data System (ADS)

Kathiravan, Deepa; Huang, Bohr-Ran; Saravanan, Adhimoorthy; Yeh, Chien-Jui; Leou, Keh-Chyang; Lin, I.-Nan

2017-12-01

A high-performance ZnO nanotubes (ZNTs)/needle-structured graphitic diamond (NGD) nanohybrid material was prepared and observed the electrochemical sensing properties of liquid acetone in water. Initially, we synthesized NGD film using bias-enhanced growth (BEG) process. Afterwards, a well-etched ZNTs were spatially grown on the NGD film using simple hydrothermal method, and utilized as sensing material for assemble an electrochemical sensor (via EGFET configuration) operating at room temperature. The systematic investigations depict the ultra-high sensing properties attained from ZNTs grown on NGD film. The NGD film mostly have needle or wire shaped diamond grains, which contributes extremely high electrical conductivity. Furthermore, needle shaped diamond grains cover with multi-layer graphitic material generates conduction channels for ZNTs and leads to enhance the oxygen residuals and species. The material stability and conductivity of NGD as well the defects exist with oxygen vacancies in ZNTs offers superior sensing properties. Thus, the interesting combination of these wide band gap semiconductor materials exhibit high sensor response (89 mV/mL), high stability and long-term reliability (tested after 60 days).

Economy-wide material input/output and dematerialization analysis of Jilin Province (China).

PubMed

Li, MingSheng; Zhang, HuiMin; Li, Zhi; Tong, LianJun

2010-06-01

In this paper, both direct material input (DMI) and domestic processed output (DPO) of Jilin Province in 1990-2006 were calculated and then based on these two indexes, a dematerialization model was established. The main results are summarized as follows: (1) both direct material input and domestic processed output increase at a steady rate during 1990-2006, with average annual growth rates of 4.19% and 2.77%, respectively. (2) The average contribution rate of material input to economic growth is 44%, indicating that the economic growth is visibly extensive. (3) During the studied period, accumulative quantity of material input dematerialization is 11,543 x 10(4) t and quantity of waste dematerialization is 5,987 x10(4) t. Moreover, dematerialization gaps are positive, suggesting that the potential of dematerialization has been well fulfilled. (4) In most years of the analyzed period, especially 2003-2006, the economic system of Jilin Province represents an unsustainable state. The accelerated economic growth relies mostly on excessive resources consumption after the Revitalization Strategy of Northeast China was launched.

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.

Magnetotransport in magnetic nanostructures

NASA Astrophysics Data System (ADS)

Panchula, Alex F.

The unifying theme of this dissertation is the exploration of novel magnetic thin film materials to improve our understanding of spin-dependent transport in such materials, especially with regard to their use in the nascent field of spin based devices. Such devices, which rely on controlling the electron's spin rather than its charge as in conventional micro-electronics, may be important for applications in sensing, memory and computation. This dissertation covers research performed at the IBM Almaden Research Center between 2000 and 2003. One class of spin-based devices are magnetic tunnel junctions (MTJs), which display large changes in resistance in small magnetic fields. This tunneling magnetoresistance (TMR) is derived from changes in the relative alignment of the magnetic moments of thin ferromagnetic layers which are separated by thin insulating layers. The tunneling current spin polarization (TSP) determines the magnitude of the TMR. For typical transition-metal ferromagnets and their alloys the TSP is ˜50% although it is anticipated that half-metals should display nearly 100%. Confirming theoretical predictions, MTJs with electrodes of magnetite and a conventional ferromagnet such as a CoFe alloy, display an inverted TMR, consistent with negatively spin polarized magnetite electrodes. However, the magnitude of TSP of -48% at low temperatures, is not much larger than that exhibited by conventional 3d transition metal ferromagnets. At high temperatures, transport through the MTJ is dominated by tunneling across the alumina tunnel barrier, while at low temperatures the bulk properties of the magnetite dominates at low bias voltage. Another class of half-metals, the semi-heuslers exhibit low TSP, most likely due to surface disorder and, as revealed in this work, the possible formation of MnSb. The MnSb alloys studied in MTJs are found to behave as typical ferromagnets with a small positive TMR. Also considered are MTJs whose barriers are comprised of the wide band-gap semiconductors, ZnSe and Cr2O3. These low barrier height materials show typical tunneling behavior, although the TMR is lower than found for wide-gap insulators. Finally, the development of a high precision SQUID based voltmeter for application to low resistance devices with the current perpendicular to the plane of the materials is outlined.

Band-gap tunable dielectric elastomer filter for low frequency noise

NASA Astrophysics Data System (ADS)

Jia, Kun; Wang, Mian; Lu, Tongqing; Zhang, Jinhua; Wang, Tiejun

2016-05-01

In the last decades, diverse materials and technologies for sound insulation have been widely applied in engineering. However, suppressing the noise radiation at low frequency still remains a challenge. In this work, a novel membrane-type smart filter, consisting of a pre-stretched dielectric elastomer membrane with two compliant electrodes coated on the both sides, is presented to control the low frequency noise. Since the stiffness of membrane dominates its acoustic properties, sound transmission band-gap of the membrane filter can be tuned by adjusting the voltage applied to the membrane. The impedance tube experiments have been carried out to measure the sound transmission loss (STL) of the filters with different electrodes, membrane thickness and pre-stretch conditions. The experimental results show that the center frequency of sound transmission band-gap mainly depends on the stress in the dielectric elastomer, and a large band-gap shift (more than 60 Hz) can be achieved by tuning the voltage applied to the 85 mm diameter VHB4910 specimen with pre-stretch {λ }0=3. Based on the experimental results and the assumption that applied electric field is independent of the membrane behavior, 3D finite element analysis has also been conducted to calculate the membrane stress variation. The sound filter proposed herein may provide a promising facility to control low frequency noise source with tonal characteristics.

Marginal Accuracy and Internal Fit of 3-D Printing Laser-Sintered Co-Cr Alloy Copings.

PubMed

Kim, Myung-Joo; Choi, Yun-Jung; Kim, Seong-Kyun; Heo, Seong-Joo; Koak, Jai-Young

2017-01-23

Laser sintered technology has been introduced for clinical use and can be utilized more widely, accompanied by the digitalization of dentistry and the development of direct oral scanning devices. This study was performed with the aim of comparing the marginal accuracy and internal fit of Co-Cr alloy copings fabricated by casting, CAD/CAM (Computer-aided design/Computer-assisted manufacture) milled, and 3-D laser sintered techniques. A total of 36 Co-Cr alloy crown-copings were fabricated from an implant abutment. The marginal and internal fit were evaluated by measuring the weight of the silicone material, the vertical marginal discrepancy using a microscope, and the internal gap in the sectioned specimens. The data were statistically analyzed by One-way ANOVA (analysis of variance), a Scheffe's test, and Pearson's correlation at the significance level of p = 0.05, using statistics software. The silicone weight was significantly low in the casting group. The 3-D laser sintered group showed the highest vertical discrepancy, and marginal-, occlusal-, and average- internal gaps ( p < 0.05). The CAD/CAM milled group revealed a significantly high axial internal gap. There are moderate correlations between the vertical marginal discrepancy and the internal gap variables ( r = 0.654), except for the silicone weight. In this study, the 3-D laser sintered group achieved clinically acceptable marginal accuracy and internal fit.

Marginal Accuracy and Internal Fit of 3-D Printing Laser-Sintered Co-Cr Alloy Copings

PubMed Central

Kim, Myung-Joo; Choi, Yun-Jung; Kim, Seong-Kyun; Heo, Seong-Joo; Koak, Jai-Young

2017-01-01

Laser sintered technology has been introduced for clinical use and can be utilized more widely, accompanied by the digitalization of dentistry and the development of direct oral scanning devices. This study was performed with the aim of comparing the marginal accuracy and internal fit of Co-Cr alloy copings fabricated by casting, CAD/CAM (Computer-aided design/Computer-assisted manufacture) milled, and 3-D laser sintered techniques. A total of 36 Co-Cr alloy crown-copings were fabricated from an implant abutment. The marginal and internal fit were evaluated by measuring the weight of the silicone material, the vertical marginal discrepancy using a microscope, and the internal gap in the sectioned specimens. The data were statistically analyzed by One-way ANOVA (analysis of variance), a Scheffe’s test, and Pearson’s correlation at the significance level of p = 0.05, using statistics software. The silicone weight was significantly low in the casting group. The 3-D laser sintered group showed the highest vertical discrepancy, and marginal-, occlusal-, and average- internal gaps (p < 0.05). The CAD/CAM milled group revealed a significantly high axial internal gap. There are moderate correlations between the vertical marginal discrepancy and the internal gap variables (r = 0.654), except for the silicone weight. In this study, the 3-D laser sintered group achieved clinically acceptable marginal accuracy and internal fit. PMID:28772451

Automated margin analysis of contemporary adhesive systems in vitro: evaluation of discriminatory variables.

PubMed

Heintze, Siegward D; Forjanic, Monika; Roulet, François-Jean

2007-08-01

Using an optical sensor, to automatically evaluate the marginal seal of restorations placed with 21 adhesive systems of all four adhesive categories in cylindrical cavities of bovine dentin applying different outcome variables, and to evaluate their discriminatory power. Twenty-one adhesive systems were evaluated: three 3-step etch-and-rinse systems, three 2-step etch-and-rinse systems, five 2-step self-etching systems, and ten 1-step self-etching systems. All adhesives were applied in cylindrical cavities in bovine dentin together with Tetric Ceram (n=8). In the control group, no adhesive system was used. After 24 h of storage in water at 37 degrees C, the surface was polished with 4000-grit SiC paper, and epoxy resin replicas were produced. An optical sensor (FRT MicroProf) created 100 profiles of the restoration margin, and an algorithm detected gaps and calculated their depths and widths. The following evaluation criteria were used: percentage of specimens without gaps, the percentage of gap-free profiles in relation to all profiles per specimen, mean gap width, mean gap depth, largest gap, modified marginal integrity index MI. The statistical analysis was carried out on log-transformed data for all variables with ANOVA and post-hoc Tukey's test for multiple comparisons. The correlation between the variables was tested with regression analysis, and the pooled data accordingto the four adhesive categories were compared by applying the Mann-Whitney nonparametric test (p < 0.05). For all the variables that characterized the marginal adaptation, there was a great variation from material to material. In general, the etch-and-rinse adhesive systems demonstrated the best marginal adaptation, followed by the 2-step self-etching and the 1-step self-etching adhesives; the latter showed the highest variability in test results between materials and within the same material. The only exception to this rule was Xeno IV, which showed a marginal adaptation that was comparable to that of the best 3-step etch-and-rinse systems. Except for the variables "largest gap" and "mean gap depth", all the other variables had a similar ability to discriminate between materials. Pooled data according to the four adhesive categories revealed statistically significant differences between the one-step self-etching systems and the other three systems as well as between two-step self-etching and three-step etch-and-rinse systems. With one exception, the one-step self-etching systems yielded the poorest marginal adaptation results and the highest variability between materials and within the same material. Except for the variable "largest gap", the percentage of continuous margin, mean gap width, mean gap depth, and the marginal integrity index MI were closely related to one another and showed--with the exception of "mean gap depth"--similar discriminatory power.

Tunable terahertz reflection spectrum based on band gaps of GaP materials excited by ultrasonic

NASA Astrophysics Data System (ADS)

Cui, H.; Zhang, X. B.; Wang, X. F.; Wang, G. Q.

2018-02-01

Tunable terahertz (THz) reflection spectrum, ranged from 0.2 to 8 THz, in band gaps of gallium phosphide (GaP) materials excited by ultrasonic is investigated in the present paper, in which tunable ultrasonic and terahertz wave collinear transmission in the same direction is postulated. Numerical simulation results show that, under the acousto-optic interaction, band gaps of transverse optical phonon polariton dispersion curves are turned on, this leads to a dis-propagation of polariton in GaP bulk. On the other side, GaP material has less absorption to THz wave according to experimental studies, as indicates that THz wave could be reflected by the band gaps spontaneously. The band gaps width and acousto-optic coupling strength are proportional with ultrasonic frequency and its intensity in ultrasonic frequency range of 0-250 MHz, in which low-frequency branch of transverse optical phonon polariton dispersion curves demonstrate periodicity and folding as well as. With the increase of ultrasonic frequency, frequency of band gap is blue-shifted, and total reflectivity decreased with -1-order and -2-order reflectivity decrease. The band gaps converge to the restrahlen band infinitely with frequency of ultrasonic exceeding over 250 MHz, total reflectivity of which is attenuated. As is show above, reflection of THz wave can be accommodated by regulating the frequency and its intensity of ultrasonic frequency. Relevant technology may be available in tunable THz frequency selection and filtering.

Substitution of Li for Cu in Cu2ZnSnS4: Toward Wide Band Gap Absorbers with Low Cation Disorder for Thin Film Solar Cells.

PubMed

Lafond, A; Guillot-Deudon, C; Vidal, J; Paris, M; La, C; Jobic, S

2017-03-06

The substitution of lithium for copper in Cu 2 ZnSnS 4 (CZTS) has been experimentally and theoretically investigated. Formally, the (Cu 1-x Li x )ZnSnS 4 system exhibits two well-defined solid solutions. Indeed, single crystal structural analyses demonstrate that the low (x < 0.4) and high (x > 0.6) lithium-content compounds adopt the kesterite structure and the wurtz-kesterite structure, respectively. For x between 0.4 and 0.6, the two aforementioned structure types coexist. Moreover, 119 Sn NMR analyses carried out on a (Cu 0.7 Li 0.3 ) 2 ZnSnS 4 sample clearly indicate that lithium replaces copper preferentially on two of the three available 2-fold crystallographic sites commonly occupied by Cu and Zn in disordered kesterite. Furthermore, the observed individual lines in the NMR spectrum suggest that the propensity of Cu and Zn atoms to be randomly distributed over the 2c and 2d crystallographic sites is lowered when lithium is partially substituted for copper. Additionally, the first-principles calculations provide insights into the arrangement of Li atoms as a function of the Cu/Zn disorder and its effect on the structural (lattice parameters) and optical properties of CZTS (band gap evolution). Those calculations agree with the experimental observations and account for the evolutions of the unit cell parameters as well as for the increase of band gap when the Li-content increases. The calculation of the formation enthalpy of point defect unambiguously indicates that Li modifies the Cu/Zn disorder in a manner similar to the change of Cu/Zn disorder induced by Ag alloying. Overall, it was found that Li alloying is a versatile way of tuning the optoelectronic properties of CZTS making it a good candidate as wide band gap materials for the top cells of tandem solar cells.

Parametric investigation of nano-gap thermophotovoltaic energy conversion

NASA Astrophysics Data System (ADS)

Lau, Japheth Z.-J.; Bong, Victor N.-S.; Wong, Basil T.

2016-03-01

Nano-gap thermophotovoltaic energy converters have the potential to be excellent generators of electrical power due to the near-field radiative effect which enhances the transfer of energy from one medium to another. However, there is still much to learn about this new form of energy converter. This paper seeks to investigate three parameters that affect the performance of nano-gap thermophotovoltaic devices: the emitter material, the thermophotovoltaic cell material, and the cell thickness. Furthermore, the temperature profiles in insulated thin films (cells exposed to below-band gap near-field radiation) are analysed. It was discovered that an effective emitter material is one that has a high generalised emissivity value and is also able to couple with the TPV cell material through surface polaritons while a cell material's electrical properties and its thickness has heavy bearing on its internal quantum efficiency. In regards to the temperature profile, the heat-flux absorbed causes a rise in temperature across the thin film, but is insufficient to generate a temperature gradient across the film.

Growth and high rate reactive ion etching of epitaxially grown barium hexaferrite films on single crystal silicon carbide substrates

NASA Astrophysics Data System (ADS)

Chen, Zhaohui

Ferrites are an invaluable group of insulating magnetic materials used for high frequency microwave applications in such passive electronic devices as isolators, phase shifters, and circulators. Because of their high permeability, non-reciprocal electromagnetic properties, and low eddy current losses, there are no other materials that serve such a broad range of applications. Until recently, they have been widely employed in bulk form, with little success in thin film-based applications in commercial or military microwave technologies. In today's technology, emerging electronic systems, such as high frequency, high power wireless and satellite communications (GPS, Bluetooth, WLAN, commercial radar, etc) thin film materials are in high demand. It is widely recognized that as high frequency devices shift to microwave frequencies the integration of passive devices with semiconductor electronics holds significant advantages in the realization of miniaturization, broader bandwidths, higher performance, speed, power and lower production costs. Thus, the primary objective of this thesis is to explore the integration of ferrite films with wide band gap semiconductor substrates for the realization of monolithic integrated circuits (MICs). This thesis focuses on two key steps for the integration of barium hexaferrite (Ba M-type or BaM) devices on semiconductor substrates. First, the development of high crystal quality ferrite film growth via pulsed laser deposition on wide band gap silicon carbide semiconductor substrates, and second, the effective patterning of BaM films using dry etching techniques. To address part one, BaM films were deposited on 6H silicon carbide (0001) substrates by Pulsed Laser Deposition. X-ray diffraction showed strong crystallographic alignment while pole figures exhibited reflections consistent with epitaxial growth. After optimized annealing, BaM films have a perpendicular magnetic anisotropy field of 16,900 Oe, magnetization (4piMs) of 4.4 kG, and ferromagnetic resonance peak-to-peak derivative linewidth at 53 GHz of 96 Oe. This combination of properties qualifies these films for microwave device applications. This marks the first growth of a microwave ferrite on SiC substrates and offers a new approach in the design and development of mu-wave and mm-wave monolithic integrated circuits. In part two, high-rate reactive ion etching using CHF3/SF6 gas mixtures was successfully demonstrated on BaM films, resulting in high aspect profile features of less than 50 nm in lateral dimension. These demonstrations enable the future integration of ferrites into MIC devices and technologies.

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

Li, H., E-mail: li-huanglong@mail.tsinghua.edu.cn; Gillen, R.; Robertson, J., E-mail: jr214@cam.ac.uk

The screened exchange (sX) hybrid functional has been widely used in computational material science. Although it has widely been studied in bulk systems, less is known about its functional behavior in surface systems which are crucial to many technologies such as materials synthesis and nano-electronic devices. Assessing the screening dependent functional behaviors in the surface systems is therefore important for its application in such systems. In this work, we investigate the screening effects of the sX in CO adsorption on Pt(111) surface. The differences between the sX and Heyd-Scuseria-Ernzerhof (HSE06) hybrid functionals, and the effects of screening parameters are studied.more » The screening has two effects: first, the HOMO-LUMO gap is screening dependent. This affects the site preference most significantly. In this work, atop adsorption of CO/Pt(111) is predicted by the hybrid functionals with screened exchange potential. The sX(1.44) gives the largest HOMO-LUMO gap for the isolated CO molecule. The adsorption energy difference between the atop and fcc site is also the largest by the sX(1.44) which is explained by the reduced metal d states to the CO 2π* state back-donation, with stronger effect for the fcc adsorption than for the atop adsorption; second, the adsorption energy is screening dependent. This can be seen by comparing the sX(2.38) and HSE06 which have different screening strengths. They show similar surface band structures for the CO adsorption but different adsorption energies, which is explained by the stronger CO 5σ state to the metal d states donation or the effectively screened Pauli repulsion. This work underlines the screening strength as a main difference between sX and HSE06, as well as an important hybrid functional parameter for surface calculation.« less

Research on the effects of geometrical and material uncertainties on the band gap of the undulated beam

NASA Astrophysics Data System (ADS)

Li, Yi; Xu, Yanlong

2017-09-01

Considering uncertain geometrical and material parameters, the lower and upper bounds of the band gap of an undulated beam with periodically arched shape are studied by the Monte Carlo Simulation (MCS) and interval analysis based on the Taylor series. Given the random variations of the overall uncertain variables, scatter plots from the MCS are used to analyze the qualitative sensitivities of the band gap respect to these uncertainties. We find that the influence of uncertainty of the geometrical parameter on the band gap of the undulated beam is stronger than that of the material parameter. And this conclusion is also proved by the interval analysis based on the Taylor series. Our methodology can give a strategy to reduce the errors between the design and practical values of the band gaps by improving the accuracy of the specially selected uncertain design variables of the periodical structures.

PREFACE: Anisotropic and multiband pairing: from borides to multicomponent superconductivity Anisotropic and multiband pairing: from borides to multicomponent superconductivity

NASA Astrophysics Data System (ADS)

Annett, James; Kusmartsev, Feodor; Bianconi, Antonio

2009-01-01

In 2001, the discovery of superconductivity in MgB2 rapidly led to the understanding that its complex multi-sheeted Fermi surface had two distinct values of the gap parameter Δ, each with its own characteristic temperature dependence. While the theory of multigap superconductivity had been developed long ago, this was the first well studied example where multigap behaviour was observed clearly, and indeed is essential to understand the full superconducting properties of the material. Following this discovery, evidence for multigap behaviour has appeared in a number of materials, including cuprates, ruthenates, and most recently the iron pnictides. As well as multigap pairing on different Fermi-surface sheets, strong gap anisotropy in k-space and strong modulations of the gap in real space (e.g. stripes and phase separation models) are also important in cuprates. The aim of this special section is to present a selection of high-quality papers from experts in these diverse systems, showing the links and common physical issues arising from the existence of multi-component Cooper pairing. The papers collected together for the special section provide a snapshot of the current state of the understanding of multi-component superconductivity in a wide range of materials. In a model motivated by MgB2, Tanaka and Eschrig describe Abrikosov vortex lattice in a two-gap superconductor, examining how the vortex structure is modified by three-dimensionality or quasi two-dimensionality of the Fermi surface. The multi-sheeted Fermi surfaces of the nickel borocarbides are probed using angle-resolved positron annihilation spectroscopy, described by Dugdale et al, leading to a full three-dimensional picture of the complex Fermi surface in this superconducting material. Possible evidence for multigap superconductivity in the iron pnictides, obtained using Andreev point contact spectroscopy, is described by Samuely et al. The iron pnictides are also the subject of the article by Caivano et al, in which it is proposed that the Feschbach resonance mechanism operating near to a quantum critical point may lead to stripe-like fluctuations in these materials. A number of papers describe multigap-related effects in high-Tc superconductors. In particular, Atkinson shows how the existence of CuO chain states at the Fermi surface leads to a set of resonances in the induced gap in the chain layer, which have a pronounced effect on the vortex core shape. Kristoffel et al discuss the existence of the two coherence lengths in two-gap superconductors, and describe how this leads to spatially periodic fluctuations, with possible application to high-temperature superconductivity. Kugel et al describe a scenario for phase separation due to long-range Coulomb forces leading to microstrain and nanoscale inhomogeneities in high-Tc cuprates. Kusmartsev and Saarela also argue that charge over-screening may lead to 'Coulomb bubbles' in high-Tc superconductors. Finally, Wysokiński et al describe multigap effects in strontium ruthenate, in particular the effects on the NMR relaxation rate spectra, which are obtained for NMR on different nuclear species.

Energy splitting of excitons in gapped Dirac materials

NASA Astrophysics Data System (ADS)

Xiao, Di; Zhou, Jianhui; Shan, Wenyu; Yao, Wang; Okamoto, Satoshi

2015-03-01

We show that there is an energy splitting between excitons with opposite angular momentum in gapped Dirac materials, such as monolayers of transition metal dichalcogenides and gapped surface states of topological insulators. This splitting can be traced back to the chiral nature of Dirac electrons. We also discuss the optical selection rule of excitons in gap Dirac materials and clarify the relationship to its single-particle counterpart. A simple estimation of the splitting (~ 10 meV) in monolayer transition metal dichalcogenides is given . Our result reveals the limitation of the venerable hydrogenic model of excitons, and highlights the importance of the Berry phase in This work is supported by DOE (No. DE-SC0012509), and AFOSR (No. FA9550-14-1-0277).

Comparison of Gap Volume after Retrofilling Using 4 Different Filling Materials: Evaluation by Micro-computed Tomography.

PubMed

Kim, Sue Youn; Kim, Hyeon-Cheol; Shin, Su-Jung; Kim, Euiseong

2018-04-01

The purpose of this study was to evaluate the gap volume between dentin and root-end filling materials. Four root-end filling materials were compared in the present study: ProRoot MTA (PRM; Dentsply Tulsa Dental, Tulsa, OK), MTA Angelus (MAG; Angelus, Londrina, Brazil), EndoCem MTA (ECM; Maruchi, Wonju, Korea), and RetroMTA (RTM; BioMTA, Seoul, Korea). Forty-eight single-rooted, extracted human teeth were instrumented with nickel-titanium instruments and oburated with gutta-percha. The apical 3 mm of the root tip was resected, and root-end preparation was performed with a diamond bur. The root-end cavity was filled with the experimental filling materials for the 4 designated groups (n = 10). Then, the samples were scanned with micro-computed tomographic (micro-CT) imaging. Three-dimensional images of the samples were reconstructed, and the volume of the gap between the tooth surface (dentinal wall) and the root-end filling materials was measured. The percentage volume of the gap between the tooth structure and the root-end filling material (V G %) was calculated. Data were analyzed using the Kruskal-Wallis and Mann-Whitney U tests at a significance level of 95%. The median V G % values for the PRM, MAG, ECM, and RTM groups were 0.00472, 0.00134, 0.00014, and 0.00071, respectively. The ProRoot MTA group showed the greatest gap volume percentage among the experimental groups with a significant statistical difference (P < .05). From the micro-CT analysis, ProRoot MTA had a greater gap volume percentage than other root-end filling materials. Copyright © 2017 American Association of Endodontists. Published by Elsevier Inc. All rights reserved.

Exposing Gaps in/between Discourses of Linguistic Deficits

ERIC Educational Resources Information Center

Johnson, Eric J.; Avineri, Netta; Johnson, David Cassels

2017-01-01

Hart and Risley's (1995) concept of a "word gap" (aka "language gap") is widely used to describe inferior cognitive development and lower academic achievement as by-products of the language patterns of families from economically disadvantaged backgrounds. In recent decades, this line of deficit research has proliferated and…

Optical properties of II-VI structures for solar energy utilization

NASA Astrophysics Data System (ADS)

Schrier, Joshua; Demchenko, Denis; Wang, Lin-Wang

2007-03-01

Although II-VI semiconductor materials are abundant, stable, and have direct band gaps, the band gaps are too large for optimal photovoltaic efficiency. However, staggered band alignments of pairs of these materials, and also the formation of intermediate impurity levels in the band gap (which has been demonstrated to increase the efficiency as compared to both single-junction devices), could be utilized to improve the suitability of these materials for solar energy utilization. Previous theoretical studies of these materials are limited, due to the well-known band gap underestimation by density-functional theory. To calculate the absorption spectra, we utilize a band-corrected planewave pseudopotential approach, which gives agreements of within 0.1 eV of the bulk optical gaps values. In this talk, I will present our work on predicting the optical properties of ZnO/ZnS and ZnO/ZnTe heterostructures, nanostructures, and alloys. This work was supported by U.S. Department of Energy under Contract No.DE-AC02-05CH11231 and used the resources of the National Energy Research Scientific Computing Center.

Space Reflector Materials for Prometheus Application

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

J. Nash; V. Munne; LL Stimely

2006-01-31

The two materials studied in depth which appear to have the most promise in a Prometheus reflector application are beryllium (Be) and beryllium oxide (BeO). Three additional materials, magnesium oxide (MgO), alumina (Al{sub 2}O{sub 3}), and magnesium aluminate spinel (MgAl{sub 2}O{sub 4}) were also recently identified to be of potential interest, and may have promise in a Prometheus application as well, but are expected to be somewhat higher mass than either a Be or BeO based reflector. Literature review and analysis indicates that material properties for Be are largely known, but there are gaps in the properties of Be0 relativemore » to the operating conditions for a Prometheus application. A detailed preconceptual design information document was issued providing material properties for both materials (Reference (a)). Beryllium oxide specimens were planned to be irradiated in the JOY0 Japanese test reactor to partially fill the material property gaps, but more testing in the High Flux Isotope Reactor (HFIR) test reactor at Oak Ridge National Laboratory (ORNL) was expected to be needed. A key issue identified for BeO was obtaining material for irradiation testing with an average grain size of {approx}5 micrometers, reminiscent of material for which prior irradiation test results were promising. Current commercially available material has an average grain size of {approx}10 micrometers. The literature indicated that improved irradiation performance could be expected (e.g., reduced irradiation-induced swelling) with the finer grain size material. Confirmation of these results would allow the use of historic irradiated materials test results from the literature, reducing the extent of required testing and therefore the cost of using this material. Environmental, safety and health (ES&H) concerns associated with manufacturing are significant but manageable for Be and BeO. Although particulate-generating operations (e.g., machining, grinding, etc.) involving Be-bearing materials require significant controls, handling of clean, finished products requires only modest controls. Neither material was initially considered to be viable as a structural material, however, based on improved understanding of its unirradiated properties, Be should be evaluated due to having potentially acceptable structural properties in the unirradiated condition, i. e., during launch, when loads might be most limiting. All three of the alternative materials are non-hazardous, and thus do not engender the ES&H concerns associated with use of Be or BeO. Aluminum oxide is a widely available ceramic material with well characterized physical properties and well developed processing practices. Although the densest (3.97 g/cm{sup 3} versus Be: 1.85, BeO: 3.01, MgO: 3.58, and MgAl{sub 2}O{sub 4}: 3.60, all theoretical density), and therefore the heaviest, of all the materials considered for this application, its ease of fabrication, mechanical properties, availability and neutronic characteristics warrant its evaluation. Similarly, MgO is widely used in the refractory materials industry and has a large established manufacturing base while being lighter than Al{sub 2}O{sub 3}. Most of the commercially available MgO products incorporate additives or a second phase to avoid the formation of Mg(OH){sub 2} due to spontaneous reaction with ambient humidity. The hygroscopicity of MgO makes it a more difficult material to work with than Al{sub 2}O{sub 3} or MgAl{sub 2}O{sub 4}. Magnesium aluminate spinel, although not as widely available as either Al{sub 2}O{sub 3} or MgO, has the advantage of a density almost as low as MgO without being hygroscopic, and shares comparable neutronic performance characteristics in the reflector application.« less

Modeling of Spark Gap Performance

DTIC Science & Technology

1983-06-01

MODELING OF SPARK GAP PERFORMANCE* A. L. Donaldson, R. Ness, M. Hagler, M. Kristiansen Department of Electrical Engineering and L. L. Hatfield...gas pressure, and chaJ:ging rate on the voltage stability of high energy spark gaps is discussed. Implications of the model include changes in...an extremely useful, and physically reasonable framework, from which the properties of spark gaps under a wide variety of experimental conditions

(abstract) Transmission Electron Microscopy of Al(sub x)Ga(sub 1-x)N/SiC Multilayer Structures Grown on Sapphire Substrates

NASA Technical Reports Server (NTRS)

Pike, W. T.; George, T.; Khan, M. A.; Kuznia, J. N.

1994-01-01

The potential of wide-band-gap III-V nitrides as ultraviolet sensors and light emitters has prompted an increasing amount of work recently, including the fabrication of the first UV sensors from as-deposited single crystal GaN. We have used high resolution transmission electron microscopy (TEM) to study the microstructure of two novel developments of wide-band-gap III-V nitrides: the growth of ultra-short period GaN/AlN superlattices; and the incorporation of SiC layers into Al(sub x)Ga(sub 1-x)N structures. By varying the relative periods in a GaN/AlN superlattice, the band gap of the composite can be tailored to lie between the elemental values of 365 nm for GaN and 200 nm for AlN. The group IV semiconductor, SiC, has a wide band-gap and has a close lattice match (less than 3 %) to Al(sub x)Ga(sub 1-x)N for growth on the basal plane. Demonstration of epitaxial growth for Al(sub x)Ga(sub 1-x)N/SiC multilayers would introduce a wide band-gap analog to the already existing family of III-V and Si(sub 1-x)Ge(sub x) heteroepitaxial growth systems. Although good quality growth of GaN on SiC substrates has been demonstrated, Al(sub x)Ga(sub 1-x)N/SiC multilayer structures have never been grown and the interfacial structure is unknown.

Black phosphorus: ambient degradation and strategies for protection

NASA Astrophysics Data System (ADS)

Kuriakose, Sruthi; Ahmed, Taimur; Balendhran, Sivacarendran; Bansal, Vipul; Sriram, Sharath; Bhaskaran, Madhu; Walia, Sumeet

2018-07-01

Elemental 2D black phosphorus (BP) is a highly anisotropic versatile material capable of exhibiting wide ranging electronic characteristics ranging from semi-metallic to semiconducting. Its thickness dependent tunable energy gap makes it an exciting prospect for deployment in a variety of applications. The main hurdle limiting diverse applications incorporating BP is its ambient instability. BP degrades rapidly under room conditions, affecting its structure and properties. In this report, we cover the recent progress that has occurred towards protecting BP from ambient degradation. We review the major developments in effectively countering the problem and compare their relative degrees of success. This is provided in the context of the mechanisms governing the atmospheric instability of this material. A targeted focus is kept on the various causes of degradation of BP in atmospheric conditions and the protection strategies that have been implemented so far.

Dilute and Semidilute Solutions of a Nonionic, Rigid, Water-soluble Polymer

NASA Astrophysics Data System (ADS)

Russo, Paul; Huberty, Wayne; Zhang, Donghui; Water-Soluble Rodlike Polymer Team Collaboration

2014-03-01

The solution physics of random polymer chains was established largely on the behavior of commercial polymers such as polystyrene for organic solvents or nonionic poly(ethyleneoxide) for aqueous solvents. Not only are these materials widely available for industrial use, they can be synthesized to be essentially monodisperse. When it comes to stiff polymers, good choices are few and less prone to be used in industrial applications. Much was learned from polypeptides such as poly(benzylglutamate) or poly(stearylglutamate) in polar organic solvents and nonpolar organic solvents, respectively, but aqueous systems generally require charge. Poly(Nɛ-2-[2-(2-Methoxyethoxy) ethoxy]acetyl-L-Lysine) a.k.a. PEGL was pioneered by Deming and coworkers. In principle, PEGL provides a convenient platform from which to study stiff polymer behavior--phase relations, dynamics, liquid crystal formation and gelation--all with good molecular weight control and uniformity and without electrical charge. Still, a large gap in knowledge exists between PEGL and traditional rodlike polymer systems. To narrow this gap, dynamic and static scattering, circular dichroism, and viscosity measurements have been made in dilute and semidilute solutions as necessary preliminaries for lyotropic liquid crystalline and gel phases. Supported by NSF DMR 1306262. Department of Chemistry and Macromolecular Studies Group. Current address: Georgia Institute of Technology, School of Materials Science and Engineering.

Preparation and Electrical Properties of La0.9Sr0.1TiO3+δ

PubMed Central

Li, Wenzhi; Ma, Zhuang; Gao, Lihong; Wang, Fuchi

2015-01-01

La1−xSrxTiO3+δ (LST) has been studied in many fields, especially in the field of microelectronics due to its excellent electrical performance. Our previous theoretical simulated work has suggested that LST has good dielectric properties, but there are rare reports about this, especially experimental reports. In this paper, LST was prepared using a solid-state reaction method. The X-rays diffraction (XRD), scanning electron microscope (SEM), broadband dielectric spectroscopy, impedance spectroscopy and photoconductive measurement were used to characterize the sample. The results show that the values of dielectric parameters (the relative dielectric constant εr and dielectric loss tanδ), dependent on temperature, are stable under 350 °C and the value of the relative dielectric constant and dielectric loss are about 52–88 and 6.5 × 10−3, respectively. Its value of conductivity increases with rise in temperature, which suggests its negative temperature coefficient of the resistance. In addition, the band gap of LST is about 3.39 eV, so it belongs to a kind of wide-band-gap semiconductor materials. All these indicate that LST has anti-interference ability and good dielectric properties. It could have potential applications as an electronic material. PMID:28787995

Calibration-independent measurement of complex permittivity of liquids using a coaxial transmission line

NASA Astrophysics Data System (ADS)

Guoxin, Cheng

2015-01-01

In recent years, several calibration-independent transmission/reflection methods have been developed to determine the complex permittivity of liquid materials. However, these methods experience their own respective defects, such as the requirement of multi measurement cells, or the presence of air gap effect. To eliminate these drawbacks, a fast calibration-independent method is proposed in this paper. There are two main advantages of the present method over those in the literature. First, only one measurement cell is required. The cell is measured when it is empty and when it is filled with liquid. This avoids the air gap effect in the approach, in which the structure with two reference ports connected with each other is needed to be measured. Second, it eliminates the effects of uncalibrated coaxial cables, adaptors, and plug sections; systematic errors caused by the experimental setup are avoided by the wave cascading matrix manipulations. Using this method, three dielectric reference liquids, i.e., ethanol, ethanediol, and pure water, and low-loss transformer oil are measured over a wide frequency range to validate the proposed method. Their accuracy is assessed by comparing the results with those obtained from the other well known techniques. It is demonstrated that this proposed method can be used as a robust approach for fast complex permittivity determination of liquid materials.

On the examination of Darcy permeability of soft fibrous porous media; New correlations

NASA Astrophysics Data System (ADS)

Zhu, Zenghao; Wang, Qiuyun; Wu, Qianhong

2017-11-01

In this presentation, we report a novel experimental approach to investigate the compression-dependent Darcy permeability of soft porous media. Especially, we are proposing new correlations that describe the change of the permeability of random fibrous porous media as a function of its compression. A special device was developed that consisted of a rectangular flow channel with adjustable gap thickness ranging from 3 mm to 20 mm. Air was forced through the thin gap filled with testing fibrous materials. By measuring the flow rate and the pressure gradient, we have successfully obtained the Darcy permeability of different fibrous porous materials at different compression ratios. Theoretical or semi-empirical models have been compared with the experimental results, indicating various degrees of disagreement. The new correlations were then proposed which fit with experimental data very well. The study presented herein provides a useful approach to evaluate the change of the permeability of fibrous porous media as a function of its compression. It will be valuable for examining fluid flow in fibrous porous media where the permeability is difficult to be measured directly. This kind of porous media widely exists in biological systems. This research was supported by the National Science Foundation under Award No. 1511096.

Multiferroic Double Perovskites ScFe1-xCrxO3 (1 /6 ≤x ≤5 /6 ) for Highly Efficient Photovoltaics and Spintronics

NASA Astrophysics Data System (ADS)

Cai, Tian-Yi; Liu, Shi-Chen; Ju, Sheng; Liu, Cheng-You; Guo, Guang-Yu

2017-09-01

Ferroelectric oxides are attractive materials for constructing efficient solar cells. Nevertheless, a wide band gap of nearly 3.0 eV in these ferroelectric oxides would result in poor overall sunlight absorption and, hence, low energy conversion efficiency. Here, by systematic first-principles density-functional calculations, we demonstrate that double-perovskite semiconductors ScFe1-xCrxO3 (1 /6 ≤x ≤5 /6 ) with a narrow band gap of approximately 1.8 eV would simultaneously exhibit large ferroelectric polarization (100 μ C /cm2 ) and ferrimagnetic magnetization (170 emu/cm3 ). Within a Schottky-based model for a typical sandwich solar-cell structure, a power-conversion efficiency of 9.0% can be reached by neglecting all other sources of photovoltaicity in ferroelectric materials. This value is larger than the largest value of 8.1% observed in ferroelectric oxides. Furthermore, these double perovskites are found to be single-spin semiconductors, and the obtained photocurrent is fully spin polarized over almost the entire Sun spectrum. These fascinating advantages would make ScFex Cr1 -xO3 (1 /6 ≤x ≤5 /6 ) semiconductors promising candidates for highly efficient solar cells and spin photovoltaic devices.

High UV light performance for the degradation of Rhodamine B dye by synthesized Bi2S3ZnO nanocomposite

NASA Astrophysics Data System (ADS)

Sangareswari, M.; Meenakshi Sundaram, M.

2017-05-01

Heterogeneous photocatalytic degradation of organics in water and wastewater by large band gap semiconductors has offered an attractive alternative for environmental remediation. Zinc oxide is a very fast and efficient catalyst because of its wide band gap and large exciton binding energy. In this study, an efficient Bi2S3ZnO was synthesized by sonochemical method. The obtained product was further characterized by TEM, SEM, XRD, FT-IR and UV-DRS analysis. Scanning electron microscopy images revealed that Bi2S3ZnO has flower-like structure. The synthesized flower-like Bi2S3ZnO nanocomposites were more efficient than commercial ZnO for the degradation of organic contaminants under UV light irradiation. The prepared material shows enhanced photocatalytic activity on Rhodamine B dye solution under UV light irradiation. The percentage removal of dye was calculated by UV-Vis spectrophotometer. In addition, Bi2S3ZnO showed tremendous photocatalytic stability after seven cycles under UV light irradiation. A possible mechanism for the photocatalytic oxidative degradation was also discussed. It is concluded that the Bi2S3ZnO nanocomposite acts as an excellent photocatalyst for the decomposition of RhB and it could be a potential material for essential wastewater treatment.

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.

Direct observation of mode-specific phonon-band gap coupling in methylammonium lead halide perovskites.

PubMed

Kim, Heejae; Hunger, Johannes; Cánovas, Enrique; Karakus, Melike; Mics, Zoltán; Grechko, Maksim; Turchinovich, Dmitry; Parekh, Sapun H; Bonn, Mischa

2017-09-25

Methylammonium lead iodide perovskite is an outstanding semiconductor for photovoltaics. One of its intriguing peculiarities is that the band gap of this perovskite increases with increasing lattice temperature. Despite the presence of various thermally accessible phonon modes in this soft material, the understanding of how precisely these phonons affect macroscopic material properties and lead to the peculiar temperature dependence of the band gap has remained elusive. Here, we report a strong coupling of a single phonon mode at the frequency of ~ 1 THz to the optical band gap by monitoring the transient band edge absorption after ultrafast resonant THz phonon excitation. Excitation of the 1 THz phonon causes a blue shift of the band gap over the temperature range of 185 ~ 300 K. Our results uncover the mode-specific coupling between one phonon and the optical properties, which contributes to the temperature dependence of the gap in the tetragonal phase.Methylammonium lead iodide perovskite, a promising material for efficient photovoltaics, shows a unique temperature dependence of its optical properties. Kim et al. quantify the coupling between the optical gap and a lattice phonon at 1 THz, which favorably contributes to the thermal variation of the gap.

Further improvements in program to calculate electronic properties of narrow band gap materials

NASA Technical Reports Server (NTRS)

Patterson, James D.

1991-01-01

Research into the properties of narrow band gap materials during the period 15 Jun. to 15 Dec. 1991 is discussed. Abstracts and bibliographies from papers presented during this period are reported. Graphs are provided.

Thermal barrier coating resistant to sintering

DOEpatents

Subramanian, Ramesh; Seth, Brig B.

2005-08-23

A device (10) is made, having a ceramic thermal barrier coating layer (16) characterized by a microstructure having gaps (18) with a sintering inhibiting material (22) disposed on the columns (20) within the gaps (18). The sintering resistant material (22) is stable over the range of operating temperatures of the device (10), is not soluble with the underlying ceramic layer (16) and is applied by a process that is not an electron beam physical vapor deposition process. The sintering inhibiting material (22) has a morphology adapted to improve the functionality of the sintering inhibiting material (22), characterized as continuous, nodule, rivulet, grain, crack, flake and combinations thereof and being disposed within at least some of the vertical and horizontal gaps.

Materials prediction via classification learning

DOE PAGES

Balachandran, Prasanna V.; Theiler, James; Rondinelli, James M.; ...

2015-08-25

In the paradigm of materials informatics for accelerated materials discovery, the choice of feature set (i.e. attributes that capture aspects of structure, chemistry and/or bonding) is critical. Ideally, the feature sets should provide a simple physical basis for extracting major structural and chemical trends and furthermore, enable rapid predictions of new material chemistries. Orbital radii calculated from model pseudopotential fits to spectroscopic data are potential candidates to satisfy these conditions. Although these radii (and their linear combinations) have been utilized in the past, their functional forms are largely justified with heuristic arguments. Here we show that machine learning methods naturallymore » uncover the functional forms that mimic most frequently used features in the literature, thereby providing a mathematical basis for feature set construction without a priori assumptions. We apply these principles to study two broad materials classes: (i) wide band gap AB compounds and (ii) rare earth-main group RM intermetallics. The AB compounds serve as a prototypical example to demonstrate our approach, whereas the RM intermetallics show how these concepts can be used to rapidly design new ductile materials. In conclusion, our predictive models indicate that ScCo, ScIr, and YCd should be ductile, whereas each was previously proposed to be brittle.« less

Materials Prediction via Classification Learning

PubMed Central

Balachandran, Prasanna V.; Theiler, James; Rondinelli, James M.; Lookman, Turab

2015-01-01

In the paradigm of materials informatics for accelerated materials discovery, the choice of feature set (i.e. attributes that capture aspects of structure, chemistry and/or bonding) is critical. Ideally, the feature sets should provide a simple physical basis for extracting major structural and chemical trends and furthermore, enable rapid predictions of new material chemistries. Orbital radii calculated from model pseudopotential fits to spectroscopic data are potential candidates to satisfy these conditions. Although these radii (and their linear combinations) have been utilized in the past, their functional forms are largely justified with heuristic arguments. Here we show that machine learning methods naturally uncover the functional forms that mimic most frequently used features in the literature, thereby providing a mathematical basis for feature set construction without a priori assumptions. We apply these principles to study two broad materials classes: (i) wide band gap AB compounds and (ii) rare earth-main group RM intermetallics. The AB compounds serve as a prototypical example to demonstrate our approach, whereas the RM intermetallics show how these concepts can be used to rapidly design new ductile materials. Our predictive models indicate that ScCo, ScIr, and YCd should be ductile, whereas each was previously proposed to be brittle. PMID:26304800

Imaging Dirac-mass disorder from magnetic dopant atoms in the ferromagnetic topological insulator Crx(Bi0.1Sb0.9)2-xTe3.

PubMed

Lee, Inhee; Kim, Chung Koo; Lee, Jinho; Billinge, Simon J L; Zhong, Ruidan; Schneeloch, John A; Liu, Tiansheng; Valla, Tonica; Tranquada, John M; Gu, Genda; Davis, J C Séamus

2015-02-03

To achieve and use the most exotic electronic phenomena predicted for the surface states of 3D topological insulators (TIs), it is necessary to open a "Dirac-mass gap" in their spectrum by breaking time-reversal symmetry. Use of magnetic dopant atoms to generate a ferromagnetic state is the most widely applied approach. However, it is unknown how the spatial arrangements of the magnetic dopant atoms influence the Dirac-mass gap at the atomic scale or, conversely, whether the ferromagnetic interactions between dopant atoms are influenced by the topological surface states. Here we image the locations of the magnetic (Cr) dopant atoms in the ferromagnetic TI Cr0.08(Bi0.1Sb0.9)1.92Te3. Simultaneous visualization of the Dirac-mass gap Δ(r) reveals its intense disorder, which we demonstrate is directly related to fluctuations in n(r), the Cr atom areal density in the termination layer. We find the relationship of surface-state Fermi wavevectors to the anisotropic structure of Δ(r) not inconsistent with predictions for surface ferromagnetism mediated by those states. Moreover, despite the intense Dirac-mass disorder, the anticipated relationship [Formula: see text] is confirmed throughout and exhibits an electron-dopant interaction energy J* = 145 meV·nm(2). These observations reveal how magnetic dopant atoms actually generate the TI mass gap locally and that, to achieve the novel physics expected of time-reversal symmetry breaking TI materials, control of the resulting Dirac-mass gap disorder will be essential.

Band-gap tuning and optical response of two-dimensional Si x C 1 - x : A first-principles real-space study of disordered two-dimensional materials

DOE PAGES

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda; ...

2017-08-09

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene Si xC 1–x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussedmore » in the light of the available experimental and other theoretical data. As a result, our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.« less

Negative differential resistance in oxidized zigzag graphene nanoribbons.

PubMed

Wang, Min; Li, Chang Ming

2011-01-28

A theoretical study of zigzag graphene nanoribbons (ZGNRs) with an epoxy-pair chain (ZGO) is performed. The electronic transport properties are mainly evaluated by non-equilibrium Green's functions using the TRANSIESTA package. The results indicate that the graphene oxide can have a negative differential resistance (NDR) phenomenon, supported by bias-dependent transmission curves of different spin orientations. Applying non-zero bias voltages makes the density of states (DOS) of the right electrodes shift down. Due to an energy gap between the LUMO and LUMO+1 in ZGOs, with a certain bias, the conduction band of the right electrode cannot match the LUMO of the scattering region, then NDR occurs. With a larger bias, NDR ends when the second conduction band of the right electrode's DOS covers the LUMO of the scattering region. Since most of proposed ZGO systems possess such a gap between the LUMO and LUMO+1, NDR can be widely observed and this discovery may provide great potential applications in NDR-based nanoelectronics by using modified graphene materials.

New neutron imaging techniques to close the gap to scattering applications

NASA Astrophysics Data System (ADS)

Lehmann, Eberhard H.; Peetermans, S.; Trtik, P.; Betz, B.; Grünzweig, C.

2017-01-01

Neutron scattering and neutron imaging are activities at the strong neutron sources which have been developed rather independently. However, there are similarities and overlaps in the research topics to which both methods can contribute and thus useful synergies can be found. In particular, the spatial resolution of neutron imaging has improved recently, which - together with the enhancement of the efficiency in data acquisition- can be exploited to narrow the energy band and to implement more sophisticated methods like neutron grating interferometry. This paper provides a report about the current options in neutron imaging and describes how the gap to neutron scattering data can be closed in the future, e.g. by diffractive imaging, the use of polarized neutrons and the dark-field imagining of relevant materials. This overview is focused onto the interaction between neutron imaging and neutron scattering with the aim of synergy. It reflects mainly the authors’ experiences at their PSI facilities without ignoring the activities at the different other labs world-wide.

Nano sulfide and oxide semiconductors as promising materials for studies by positron annihilation

NASA Astrophysics Data System (ADS)

Nambissan, P. M. G.

2013-06-01

A number of wide band gap sulfide and oxide semiconducting nanomaterial systems were investigated using the experimental techniques of positron lifetime and coincidence Doppler broadening measurements. The results indicated several features of the nanomaterial systems, which were found strongly related to the presence of vacancy-type defects and their clusters. Quantum confinement effects were displayed in these studies as remarkable changes in the positron lifetimes and the lineshape parameters around the same grain sizes below which characteristic blue shifts were observed in the optical absorption spectra. Considerable enhancement in the band gap and significant rise of the positron lifetimes were found occurring when the particle sizes were reduced to very low sizes. The results of doping or substitutions by other cations in semiconductor nanosystems were also interesting. Variously heat-treated TiO2 nanoparticles were studied recently and change of positron annihilation parameters across the anatase to rutile structural transition are carefully analyzed. Preliminary results of positron annihilation studies on Eu-doped CeO nanoparticles are also presented.

Research study on materials processing in space experiment number M512. [adhesion-cohesion properties of liquid metals under weightlessness conditions in Skylab

NASA Technical Reports Server (NTRS)

Tobin, J. M.; Kossowsky, R.

1973-01-01

Adhesion of the melted metals to the adjacent solid metals, and cohesion of the liquid metal to itself appeared to be equally as strong in zero gravity as on earth. Similar cut edge bead periodicity in cut thin plate, and similar periodic chevron patterns in full penetration welds were seen. The most significant practical result is that the design of braze joints for near zero gravity can be very tolerant of dimensional gaps in the joint. This conclusion is based on a comparison of narrow, wide and variable gap widths. Brazing is very practical as a joining or repairing technique for metal structures at zero gravity. The operation of the hardware developed to locate successive small (0.6 cm) diameter cylinders in the focus of the battery powered EB unit, melt the various metal specimens and deploy some liquid metal drops to drift in space, was generally successful. However, the sphericity and surface roughness were far from those of ball bearings.

Band-gap tuning and optical response of two-dimensional Si x C 1 - x : A first-principles real-space study of disordered two-dimensional materials

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

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen–Baerends corrected exchange potential. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene Si xC 1–x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussedmore » in the light of the available experimental and other theoretical data. As a result, our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.« less

Detection and Evaluation of Pre-Preg Gaps and Overlaps in Glare Laminates

NASA Astrophysics Data System (ADS)

Nardi, Davide; Abouhamzeh, Morteza; Leonard, Rob; Sinke, Jos

2018-03-01

Gaps and overlaps between pre-preg plies represent common flaws in composite materials that can be introduced easily in an automated fibre placement manufacturing process and are potentially detrimental for the mechanical performances of the final laminates. Whereas gaps and overlaps have been addressed for full composite material, the topic has not been extended to a hybrid composite material such as Glare, a member of the family of Fibre Metal Laminates (FMLs). In this paper/research, the manufacturing, the detection, and the optical evaluation of intraply gaps and overlaps in Glare laminates are investigated. As part of an initial assessment study on the effect of gaps and overlaps on Glare, only the most critical lay-up has been considered. The experimental investigation started with the manufacturing of specimens having gaps and overlaps with different widths, followed by a non-destructive ultrasonic-inspection. An optical evaluation of the gaps and overlaps was performed by means of microscope image analysis of the cross sections of the specimens. The results from the non-destructive evaluations show the effectiveness of the ultrasonic detection of gaps and overlaps both in position, shape, width, and severity. The optical inspections confirm the accuracy of the non-destructive evaluation also adding useful insights about the geometrical features due to the presence of gaps and overlaps in the final Glare laminates. All the results justify the need for a further investigation on the effect of gaps and overlaps on the mechanical properties.

Electronic Band Structure Tuning of Highly-Mismatched-Alloys for Energy Conversion Applications

NASA Astrophysics Data System (ADS)

Ting, Min

Highly-mismatched alloys: ZnO1-xTe x and GaN1-xSb x are discussed within the context of finding the suitable material for a cost-effective Si-based tandem solar cell (SBTSC). SBTSC is an attractive concept for breaking through the energy conversion efficiency theoretical limit of a single junction solar cell. Combining with a material of 1.8 eV band gap, SBTSC can theoretically achieve energy conversion efficiency > 45%. ZnO and GaN are wide band gap semiconductors. Alloying Te in ZnO and alloying Sb in GaN result in large band gap reduction to < 2 eV from 3.3 eV and 3.4 eV respectively. The band gap reduction is majorly achieved by the upward shift of valence band (VB). Incorporating Te in ZnO modifies the VB of ZnO through the valence-band anticrossing (VBAC) interaction between localized Te states and ZnO VB delocalized states, which forms a Te-derived VB at 1 eV above the host VB. Similar band structure modification is resulted from alloying Sb in GaN. Zn1-xTex and GaN 1-xSbx thin films are synthesized across the whole composition range by pulsed laser deposition (PLD) and low temperature molecular beam epitaxy (LT-MBE) respectively. The electronic band edges of these alloys are measured by synchrotron X-ray absorption, emission, and the X-ray photoelectron spectroscopies. Modeling the optical absorption coefficient with the band anticrossing (BAC) model revealed that the Te and Sb defect levels to be at 0.99 eV and 1.2 eV above the VB of ZnO and GaN respectively. Electrically, Zn1-xTex is readily n-type conductive and GaN1-xSbx is strongly p-type conductive. A heterojunction device of p-type GaN 0.93Sb0.07 with n-type ZnO0.77Te0.93 upper cell (band gap at 1.8 eV) on Si bottom cell is proposed as a promising SBTSC device.

Improved Photoactivity of Pyroxene Silicates by Cation Substitutions.

PubMed

Legesse, Merid; Park, Heesoo; El Mellouhi, Fedwa; Rashkeev, Sergey N; Kais, Sabre; Alharbi, Fahhad H

2018-04-17

We investigated the possibility of band structure engineering of pyroxene silicates with chemical formula A +1 B +3 Si 2 O 6 by proper cation substitution. Typically, band gaps of naturally formed pyroxene silicates such as NaAlSi 2 O 6 are quite high (≈5 eV). Therefore, it is important to find a way to reduce band gaps for these materials below 3 eV to make them usable for optoelectronic applications operating at visible light range of the spectrum. Using first-principles calculations, we found that appropriate substitutions of both A + and B 3+ cations can reduce the band gaps of these materials to as low as 1.31 eV. We also discuss how the band gap in this class of materials is affected by cation radii, electronegativity of constituent elements, spin-orbit coupling, and structural modifications. In particular, the replacement of Al 3+ in NaAlSi 2 O 6 by another trivalent cation Tl 3+ results in the largest band-gap reduction and emergence of intermediate bands. We also found that all considered materials are still thermodynamically stable. This work provides a design approach for new environmentally benign and abundant materials for use in photovoltaics and optoelectronic devices. © 2018 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

An anomalous interlayer exciton in MoS2

NASA Astrophysics Data System (ADS)

Azhikodan, Dilna; Nautiyal, Tashi; Shallcross, Sam; Sharma, Sangeeta

2016-11-01

The few layer transition metal dichalcogenides are two dimensional materials that have an intrinsic gap of the order of ≈2 eV. The reduced screening in two dimensions implies a rich excitonic physics and, as a consequence, many potential applications in the field of opto-electronics. Here we report that a layer perpendicular electric field, by which the gap size in these materials can be efficiently controlled, generates an anomalous inter-layer exciton whose binding energy is independent of the gap size. We show this originates from the rich gap control and screening physics of TMDCs in a bilayer geometry: gating the bilayer acts on one hand to increase intra-layer screening by reducing the gap and, on the other hand, to decrease the inter-layer screening by field induced charge depletion. This constancy of binding energy is both a striking exception to the universal reduction in binding energy with gap size that all materials are believed to follow, as well as evidence of a degree of control over inter-layer excitons not found in their well studied intra-layer counterparts.

Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles.

PubMed

Wang, Xuelong; Xiao, Ruijuan; Li, Hong; Chen, Liquan

2017-05-12

Through first-principles calculations and crystal structure prediction techniques, we identify a new layered oxysulfide LiAlSO in orthorhombic structure as a novel lithium superionic conductor. Two kinds of stacking sequences of layers of AlS_{2}O_{2} are found in different temperature ranges. Phonon and molecular dynamics simulations verify their dynamic stabilities, and wide band gaps up to 5.6 eV are found by electronic structure calculations. The lithium migration energy barrier simulations reveal the collective interstitial-host ion "kick-off" hopping mode with barriers lower than 50 meV as the dominating conduction mechanism for LiAlSO, indicating it to be a promising solid-state electrolyte in lithium secondary batteries with fast ionic conductivity and a wide electrochemical window. This is a first attempt in which the lithium superionic conductors are designed by the crystal structure prediction method and may help explore other mixed-anion battery materials.

Oxysulfide LiAlSO: A Lithium Superionic Conductor from First Principles

NASA Astrophysics Data System (ADS)

Wang, Xuelong; Xiao, Ruijuan; Li, Hong; Chen, Liquan

2017-05-01

Through first-principles calculations and crystal structure prediction techniques, we identify a new layered oxysulfide LiAlSO in orthorhombic structure as a novel lithium superionic conductor. Two kinds of stacking sequences of layers of AlS2O2 are found in different temperature ranges. Phonon and molecular dynamics simulations verify their dynamic stabilities, and wide band gaps up to 5.6 eV are found by electronic structure calculations. The lithium migration energy barrier simulations reveal the collective interstitial-host ion "kick-off" hopping mode with barriers lower than 50 meV as the dominating conduction mechanism for LiAlSO, indicating it to be a promising solid-state electrolyte in lithium secondary batteries with fast ionic conductivity and a wide electrochemical window. This is a first attempt in which the lithium superionic conductors are designed by the crystal structure prediction method and may help explore other mixed-anion battery materials.

Computational predictions of the new Gallium nitride nanoporous structures

NASA Astrophysics Data System (ADS)

Lien, Le Thi Hong; Tuoc, Vu Ngoc; Duong, Do Thi; Thu Huyen, Nguyen

2018-05-01

Nanoporous structural prediction is emerging area of research because of their advantages for a wide range of materials science and technology applications in opto-electronics, environment, sensors, shape-selective and bio-catalysis, to name just a few. We propose a computationally and technically feasible approach for predicting Gallium nitride nanoporous structures with hollows at the nano scale. The designed porous structures are studied with computations using the density functional tight binding (DFTB) and conventional density functional theory methods, revealing a variety of promising mechanical and electronic properties, which can potentially find future realistic applications. Their stability is discussed by means of the free energy computed within the lattice-dynamics approach. Our calculations also indicate that all the reported hollow structures are wide band gap semiconductors in the same fashion with their parent’s bulk stable phase. The electronic band structures of these nanoporous structures are finally examined in detail.

P-type polymer-based Ag2S atomic switch for “tug of war” operation

NASA Astrophysics Data System (ADS)

Lutz, Carolin; Hasegawa, Tsuyoshi; Tsuchiya, Takashi; Adelsberger, Christoph; Hayakawa, Ryoma; Chikyow, Toyohiro

2017-06-01

The Ag2S gap-type atomic switch based “tug of war” device is a promising element for building a new type of CMOS free neuromorphic computer-hardware. Since Ag+ cations are reduced during operation of the device, it was thought that the gap-material should be a n-type polymer. In this study, we revealed that the polymer bithiophene-oligoethyleneoxide (BTOE) doped poly(ethylene oxide) (PEO), which was used as gap-material in the first demonstration of the “tug of war”, is a p-type polymer. For this we used impedance spectroscopy and transistor measurements. We elaborate on how the electrochemical processes in the “tug of war” devices could be explained in the case of p-type conductive gap-materials.

Metal-free carbon materials-catalyzed sulfate radical-based advanced oxidation processes: A review on heterogeneous catalysts and applications.

PubMed

Zhao, Qingxia; Mao, Qiming; Zhou, Yaoyu; Wei, Jianhong; Liu, Xiaocheng; Yang, Junying; Luo, Lin; Zhang, Jiachao; Chen, Hong; Chen, Hongbo; Tang, Lin

2017-12-01

In recent years, advanced oxidation processes (AOPs), especially sulfate radical based AOPs have been widely used in various fields of wastewater treatment due to their capability and adaptability in decontamination. Recently, metal-free carbon materials catalysts in sulfate radical production has been more and more concerned because these materials have been demonstrated to be promising alternatives to conventional metal-based catalysts, but the review of metal-free catalysts is rare. The present review outlines the current state of knowledge on the generation of sulfate radical using metal-free catalysts including carbon nanotubes, graphene, mesoporous carbon, activated carbon, activated carbon fiber, nanodiamond. The mechanism such as the radical pathway and non-radical pathway, and factors influencing of the activation of sulfate radical was also be revealed. Knowledge gaps and research needs have been identified, which include the perspectives on challenges related to metal-free catalyst, heterogeneous metal-free catalyst/persulfate systems and their potential in practical environmental remediation. Copyright © 2017 Elsevier Ltd. All rights reserved.

Phosphorene-AsP heterostructure as a potential excitonic solar cell material - A first principles study

NASA Astrophysics Data System (ADS)

Kishore, M. R. Ashwin; Ravindran, P.

2018-04-01

Solar energy conversion to produce electricity using photovoltaics is an emerging area in alternative energy research. Herein, we report on the basis of density functional calculations, phosphorene/AsP heterostructure could be a promising material for excitonic solar cells (XSCs). Our HSE06 functional calculations show that the band gap of both phosphorene and AsP fall exactly into the optimum value range according to XSCs requirement. The calculated effective mass of electrons and holes show anisotropic in nature with effective masses along Γ-X direction is lower than the Γ-Y direction and hence the charge transport will be faster along Γ-X direction. The wide energy range of light absorption confirms the potential use of these materials for solar cell applications. Interestingly, phosphorene and AsP monolayer forms a type-II band alignment which will enhance the separation of photogenerated charge carriers and hence the recombination rate will be lower which can further improve its photo-conversion efficiency if one use it in XSCs.

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.

Properties and applications of chemically functionalized graphene.

PubMed

Craciun, M F; Khrapach, I; Barnes, M D; Russo, S

2013-10-23

The vast and yet largely unexplored family of graphene materials has great potential for future electronic devices with novel functionalities. The ability to engineer the electrical and optical properties in graphene by chemically functionalizing it with a molecule or adatom is widening considerably the potential applications targeted by graphene. Indeed, functionalized graphene has been found to be the best known transparent conductor or a wide gap semiconductor. At the same time, understanding the mechanisms driving the functionalization of graphene with hydrogen is proving to be of fundamental interest for energy storage devices. Here we discuss recent advances on the properties and applications of chemically functionalized graphene.

Graded junction termination extensions for electronic devices

NASA Technical Reports Server (NTRS)

Merrett, J. Neil (Inventor); Isaacs-Smith, Tamara (Inventor); Sheridan, David C. (Inventor); Williams, John R. (Inventor)

2006-01-01

A graded junction termination extension in a silicon carbide (SiC) semiconductor device and method of its fabrication using ion implementation techniques is provided for high power devices. The properties of silicon carbide (SiC) make this wide band gap semiconductor a promising material for high power devices. This potential is demonstrated in various devices such as p-n diodes, Schottky diodes, bipolar junction transistors, thyristors, etc. These devices require adequate and affordable termination techniques to reduce leakage current and increase breakdown voltage in order to maximize power handling capabilities. The graded junction termination extension disclosed is effective, self-aligned, and simplifies the implementation process.

Graded junction termination extensions for electronic devices

NASA Technical Reports Server (NTRS)

Merrett, J. Neil (Inventor); Isaacs-Smith, Tamara (Inventor); Sheridan, David C. (Inventor); Williams, John R. (Inventor)

2007-01-01

A graded junction termination extension in a silicon carbide (SiC) semiconductor device and method of its fabrication using ion implementation techniques is provided for high power devices. The properties of silicon carbide (SiC) make this wide band gap semiconductor a promising material for high power devices. This potential is demonstrated in various devices such as p-n diodes, Schottky diodes, bipolar junction transistors, thyristors, etc. These devices require adequate and affordable termination techniques to reduce leakage current and increase breakdown voltage in order to maximize power handling capabilities. The graded junction termination extension disclosed is effective, self-aligned, and simplifies the implementation process.

Biocompatibility of Different Nerve Tubes

PubMed Central

Stang, Felix; Keilhoff, Gerburg; Fansa, Hisham

2009-01-01

Bridging nerve gaps with suitable grafts is a major clinical problem. The autologous nerve graft is considered to be the gold standard, providing the best functional results; however, donor site morbidity is still a major disadvantage. Various attempts have been made to overcome the problems of autologous nerve grafts with artificial nerve tubes, which are “ready-to-use” in almost every situation. A wide range of materials have been used in animal models but only few have been applied to date clinically, where biocompatibility is an inevitable prerequisite. This review gives an idea about artificial nerve tubes with special focus on their biocompatibility in animals and humans.

Defects, optical absorption and electron mobility in indium and gallium nitrides

NASA Astrophysics Data System (ADS)

Tansley, T. L.; Egan, R. J.

1993-04-01

We review the experimental evidence for the origin and location of the four native point defects in the wide gap semiconducting indium and gallium nitrides and compare then with experimental predictions. The donor triplets associated with nitrogen vacancies and the deep compensating centres ascribed to the antisite substitutional defects appear to have the greatest effect on macroscopic properties, apparently including the four luminescent bands in GaN. Calculated mobilities in InN and GaN depend principally on ionised impurity and polar-mode phonon scattering. We reconcile these results with experimental data and point out the consequences for improvements in material growth.

Bridging the Research-Practice Gap: Research Translation and/or Research Transformation

ERIC Educational Resources Information Center

Hirschkorn, Mark; Geelan, David

2008-01-01

The issue of the "research-practice gap"--the problematic relationship between research in education and educational practice--has been widely reported in the literature. This critical literature review explores some of the causes and features of the gap and suggests some possible approaches for addressing it. These solutions involve changes in…

Ultrahigh-efficiency solution-processed simplified small-molecule organic light-emitting diodes using universal host materials

PubMed Central

Han, Tae-Hee; Choi, Mi-Ri; Jeon, Chan-Woo; Kim, Yun-Hi; Kwon, Soon-Ki; Lee, Tae-Woo

2016-01-01

Although solution processing of small-molecule organic light-emitting diodes (OLEDs) has been considered as a promising alternative to standard vacuum deposition requiring high material and processing cost, the devices have suffered from low luminous efficiency and difficulty of multilayer solution processing. Therefore, high efficiency should be achieved in simple-structured small-molecule OLEDs fabricated using a solution process. We report very efficient solution-processed simple-structured small-molecule OLEDs that use novel universal electron-transporting host materials based on tetraphenylsilane with pyridine moieties. These materials have wide band gaps, high triplet energy levels, and good solution processabilities; they provide balanced charge transport in a mixed-host emitting layer. Orange-red (~97.5 cd/A, ~35.5% photons per electron), green (~101.5 cd/A, ~29.0% photons per electron), and white (~74.2 cd/A, ~28.5% photons per electron) phosphorescent OLEDs exhibited the highest recorded electroluminescent efficiencies of solution-processed OLEDs reported to date. We also demonstrate a solution-processed flexible solid-state lighting device as a potential application of our devices. PMID:27819053

LWIR HgCdTe: Innovative detectors in an incumbent technology

NASA Technical Reports Server (NTRS)

Tennant, William E.

1990-01-01

HgCdTe is the current material of choice for high performance imagers operating at relatively high temperatures. Its lack of technological maturity compared with silicon and wide-band gap III-V compounds is more than offset by its outstanding IR sensitivity and by the relatively benign effect of its materials defects. This latter property has allowed non-equilibrium growth techniques, metal oxide chemical vapor deposition (MOCVD) and molecular beam epitaxy (MBE), to produce device quality long wavelength infrared (LWIR) HgCdTe even on common substrates like GaAs and GaAs/Si. Detector performance in these exotic materials structures is comparable in many ways with devices in equilibrium-grown material. Lifetimes are similar. RoA values at 77K as high as several hundred have been seen in HgCdTe/GaAs/Si with 9.5 micron cut-off wavelength. HgCdTe/GaAs layers with approx. 15 micron cut-off wavelengths have given average 77K RoAs of greater than 2. Hybrid focal plane arrays have been evaluated with excellent operability.

FEM analysis of magnetic flake composites

NASA Astrophysics Data System (ADS)

Claassen, J. H.

2009-07-01

A composite comprised of layered flake-like magnetic particles embedded in an insulating medium has been proposed as a low permeability, low loss core material. This would be an alternative to "distributed air gap" compressed powder cores that are widely used for inductors in power applications. Since the lowest loss metallic materials are manufactured in the form of very thin sheets, the particles after pulverizing would be in the form of flakes. The effective permeability and average core loss have been computed for model systems of flake composites in a two-dimensional approximation. The core loss is modeled by eddy current dissipation in the low-frequency limit, where the conductor thickness is much less than the skin depth. It is found that useful values of permeability should be obtained for a modest filling fraction of magnetic material, in contrast to the powder cores which require a value close to unity. The core loss will scale as the inverse of filling fraction, with a small additional enhancement due to perpendicular field components. It is thus expected that useful core materials may be attainable without the necessity of large compaction forces.

A phononic crystal strip based on silicon for support tether applications in silicon-based MEMS resonators and effects of temperature and dopant on its band gap characteristics

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

Ha, Thi Dep, E-mail: hathidep@yahoo.com; Faculty of Electronic Technology, Industrial University of Ho Chi Minh City, Hochiminh City; Bao, JingFu, E-mail: baojingfu@uestc.edu.cn

Phononic crystals (PnCs) and n-type doped silicon technique have been widely employed in silicon-based MEMS resonators to obtain high quality factor (Q) as well as temperature-induced frequency stability. For the PnCs, their band gaps play an important role in the acoustic wave propagation. Also, the temperature and dopant doped into silicon can cause the change in its material properties such as elastic constants, Young’s modulus. Therefore, in order to design the simultaneous high Q and frequency stability silicon-based MEMS resonators by two these techniques, a careful design should study effects of temperature and dopant on the band gap characteristics tomore » examine the acoustic wave propagation in the PnC. Based on these, this paper presents (1) a proposed silicon-based PnC strip structure for support tether applications in low frequency silicon-based MEMS resonators, (2) influences of temperature and dopant on band gap characteristics of the PnC strips. The simulation results show that the largest band gap can achieve up to 33.56 at 57.59 MHz and increase 1280.13 % (also increase 131.89 % for ratio of the widest gaps) compared with the counterpart without hole. The band gap properties of the PnC strips is insignificantly effected by temperature and electron doping concentration. Also, the quality factor of two designed length extensional mode MEMS resonators with proposed PnC strip based support tethers is up to 1084.59% and 43846.36% over the same resonators with PnC strip without hole and circled corners, respectively. This theoretical study uses the finite element analysis in COMSOL Multiphysics and MATLAB softwares as simulation tools. This findings provides a background in combination of PnC and dopant techniques for high performance silicon-based MEMS resonators as well as PnC-based MEMS devices.« less

One-way quasiplanar terahertz absorbers using nonstructured polar dielectric layers

NASA Astrophysics Data System (ADS)

Rodríguez-Ulibarri, P.; Beruete, M.; Serebryannikov, A. E.

2017-10-01

A concept of quasiplanar one-way transparent terahertz absorbers made of linear isotropic materials is presented. The resulting structure consists of a homogeneous absorbing layer of polar dielectric, GaAs, a dispersion-free substrate, and an ultrathin frequency-selective reflector. It is demonstrated that perfect absorption can be obtained for forward illumination, along with total reflection at backward illumination and transparency windows in the adjacent bands. The design is particularized for the polaritonic gap range where permittivity of GaAs varies in a wide range and includes epsilon-near-zero and transparency regimes. The underlying physics can be explained with the aid of a unified equivalent-circuit (EC) analytical model. Perfect matching of input impedance in forward operation and, simultaneously, strong mismatch in the backward case are the universal criteria of one-way absorption. It is shown that perfect one-way absorption can be achieved at rather arbitrary permittivity values, provided these criteria are fulfilled. The EC results are in good agreement with full-wave simulations in a wide range of material and geometrical parameters. The resulting one-way absorbers are very compact and geometrically simple, and enable transparency in the neighboring frequency ranges and, hence, multifunctionality that utilizes both absorption- and transmission-related regimes.

Do Sealing Materials Influence Superstructure Attachment in Implants?

PubMed

Biscoping, Stephanie; Ruttmann, Esther; Rehmann, Peter; Wöstmann, Bernd

This study aimed to evaluate the possible effect of sealing materials on superstructure attachment (ie, tightening/loosening torque and implant-abutment gap) in two different implant systems. A silicone, a chlorhexidine gel, and an industrial lubricant were tested. A 3D microscope was used for assessment of the implant-abutment gap, and the abutment screw was tightened and loosened with a digital torque screwdriver. A total of 20 implants per test group (10 BEGO Semados RI and 10 Nobel Biocare Replace Select Straight) were evaluated. The tested sealing materials did not influence the gap between implant and abutment, but the force necessary for loosening the abutment screws decreased significantly. Sealing materials may be useful against bacteria, but probably influence torque negatively.

High throughput light absorber discovery, Part 2: Establishing structure–band gap energy relationships

DOE PAGES

Suram, Santosh K.; Newhouse, Paul F.; Zhou, Lan; ...

2016-09-23

Combinatorial materials science strategies have accelerated materials development in a variety of fields, and we extend these strategies to enable structure-property mapping for light absorber materials, particularly in high order composition spaces. High throughput optical spectroscopy and synchrotron X-ray diffraction are combined to identify the optical properties of Bi-V-Fe oxides, leading to the identification of Bi 4V 1.5Fe 0.5O 10.5 as a light absorber with direct band gap near 2.7 eV. Here, the strategic combination of experimental and data analysis techniques includes automated Tauc analysis to estimate band gap energies from the high throughput spectroscopy data, providing an automated platformmore » for identifying new optical materials.« less

High throughput light absorber discovery, Part 2: Establishing structure–band gap energy relationships

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

Suram, Santosh K.; Newhouse, Paul F.; Zhou, Lan

Combinatorial materials science strategies have accelerated materials development in a variety of fields, and we extend these strategies to enable structure-property mapping for light absorber materials, particularly in high order composition spaces. High throughput optical spectroscopy and synchrotron X-ray diffraction are combined to identify the optical properties of Bi-V-Fe oxides, leading to the identification of Bi 4V 1.5Fe 0.5O 10.5 as a light absorber with direct band gap near 2.7 eV. Here, the strategic combination of experimental and data analysis techniques includes automated Tauc analysis to estimate band gap energies from the high throughput spectroscopy data, providing an automated platformmore » for identifying new optical materials.« less

High Throughput Light Absorber Discovery, Part 2: Establishing Structure-Band Gap Energy Relationships.

PubMed

Suram, Santosh K; Newhouse, Paul F; Zhou, Lan; Van Campen, Douglas G; Mehta, Apurva; Gregoire, John M

2016-11-14

Combinatorial materials science strategies have accelerated materials development in a variety of fields, and we extend these strategies to enable structure-property mapping for light absorber materials, particularly in high order composition spaces. High throughput optical spectroscopy and synchrotron X-ray diffraction are combined to identify the optical properties of Bi-V-Fe oxides, leading to the identification of Bi 4 V 1.5 Fe 0.5 O 10.5 as a light absorber with direct band gap near 2.7 eV. The strategic combination of experimental and data analysis techniques includes automated Tauc analysis to estimate band gap energies from the high throughput spectroscopy data, providing an automated platform for identifying new optical materials.

Towards colorless transparent organic transistors: potential of benzothieno[3,2-b]benzothiophene-based wide-gap semiconductors.

PubMed

Moon, Hanul; Cho, Hyunsu; Kim, Mincheol; Takimiya, Kazuo; Yoo, Seunghyup

2014-05-21

Colorless, highly transparent organic thin-film transistors (TOTFTs) with high performance are realized based on benzothieno[3,2-b]benzothiophene (BTBT) derivatives that simultaneously exhibit a wide energy gap and high transport properties. Multilayer transparent source/drain electrodes maintain the transparency, and ultrathin fluoropolymer dielectric layers enable stable, low-voltage operation of the proposed TOTFTs. © 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Closing the gap: a research agenda to accelerate the adoption and effective use of proven older adult fall prevention strategies.

PubMed

Noonan, Rita K; Sleet, David A; Stevens, Judy A

2011-12-01

To make an impact on the public's health, evidence-based interventions must be disseminated broadly, supported by training and technical assistance, adopted widely, and implemented as designed. Many effective older adult fall prevention interventions have been identified, but too few have gained wide community acceptance and little is known about the best ways to encourage their broader use. Therefore, as in many other fields, fall prevention suffers from a wide gap between scientific discoveries and their everyday use. This article articulates the key activities embedded in Step 4 of the public health model-specifically translation and dissemination to ensure widespread adoption and use-in order to illuminate critical research needs in older adult fall prevention. These needs, if addressed, will help close the gap between research and practice. Published by Elsevier Ltd.

Permanent Magnet Machine And Method With Reluctance Poles For High Strength Undiffused Brushless Operation.

DOEpatents

Hsu, John S [Oak Ridge, TN

2005-12-06

A method and apparatus in which a rotor (11) and a stator (17) define a radial air gap (20) for receiving AC flux and at least one, and preferably two, DC excitation assemblies (23, 24) are positioned at opposite ends of the rotor (20) to define secondary air gaps (21, 22). Portions of PM material (14a, 14b) are provided as boundaries separating the rotor pole portions (12a, 12b) of opposite polarity from other portions of the rotor (11) and from each other to define PM poles (12a, 12b) for conveying the DC flux to or from the primary air gap (20) and for inhibiting flux from leaking from the pole portions prior to reaching the primary air gap (20). The portions of PM material (14a, 14b) are spaced from each other so as to include reluctance poles (15) of ferromagnetic material between the PM poles (12a, 12b) to interact with the AC flux in the primary-air gap (20).

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.

Relating the defect band gap and the density functional band gap

NASA Astrophysics Data System (ADS)

Schultz, Peter; Edwards, Arthur

2014-03-01

Density functional theory (DFT) is an important tool to probe the physics of materials. The Kohn-Sham (KS) gap in DFT is typically (much) smaller than the observed band gap for materials in nature, the infamous ``band gap problem.'' Accurate prediction of defect energy levels is often claimed to be a casualty--the band gap defines the energy scale for defect levels. By applying rigorous control of boundary conditions in size-converged supercell calculations, however, we compute defect levels in Si and GaAs with accuracies of ~0.1 eV, across the full gap, unhampered by a band gap problem. Using GaAs as a theoretical laboratory, we show that the defect band gap--the span of computed defect levels--is insensitive to variations in the KS gap (with functional and pseudopotential), these KS gaps ranging from 0.1 to 1.1 eV. The defect gap matches the experimental 1.52 eV gap. The computed defect gaps for several other III-V, II-VI, I-VII, and other compounds also agree with the experimental gap, and show no correlation with the KS gap. Where, then, is the band gap problem? This talk presents these results, discusses why the defect gap and the KS gap are distinct, implying that current understanding of what the ``band gap problem'' means--and how to ``fix'' it--need to be rethought. Sandia National Laboratories is a multi-program laboratory managed and operated by Sandia Corporation, a wholly owned subsidiary of Lockheed Martin Company, for the U.S. Department of Energy's NNSA under contract DE-AC04-94AL85000.

Bridging the Cultural Gap: Ten Steps toward a More Multicultural Youth Library.

ERIC Educational Resources Information Center

Agosto, Denise E.

2001-01-01

Presents ten steps toward a more multicultural youth library to help bridge cultural and linguistic gaps in public and school libraries. Topics include mission statements; physical environment; collection diversity; collaboration; bilingual materials; multicultural materials; community involvement; and appreciating diversity. (LRW)

Electroless plated maghemite for three-dimensional magneto photonic crystals

NASA Astrophysics Data System (ADS)

Mito, Shinichiro; Kawashima, Takuya; Kawaguchi, Takuma; Sasano, Junji; Takagi, Hiroyuki; Inoue, Mitsuteru

2017-05-01

Three-dimensional magneto photonic crystals (3D-MPCs) are promising material for manipulating light in 3D space. In this study, we fabricated 3D-MPC that is filling the air-gap of opal photonic crystal with magnetic material by electroless plating. The electroless plating is an attractive film-forming method which provides magnetic material films on various substrates in aqueous solution at 24-90 °C. As magnetic material for filling the air-gap, maghemite (γ-Fe2O3) film was plated in opal photonic crystal. The plated maghemite film showed a Faraday rotation of 0.6 deg./μm at 440 nm and significantly lower absorption than magnetite. The plated opal showed photonic band gap and magneto-optic response. Faraday rotation of the plated opal was enhanced at the band edge. The photonic band gap and the Faraday rotation spectra were changed as a function of incident angle of light. Electroless plating of maghemite could be promising technique for fabricating 3D-MPCs.

Photonic band gap properties of one-dimensional Thue-Morse all-dielectric photonic quasicrystal

NASA Astrophysics Data System (ADS)

Yue, Chenxi; Tan, Wei; Liu, Jianjun

2018-05-01

In this paper, the photonic band gap (PBG) properties of one-dimensional (1D) Thue-Morse photonic quasicrystal (PQC) S4 structure are theoretically investigated by using transfer matrix method in Bragg condition. The effects of the center wavelength, relative permittivity and incident angle on PBG properties are elaborately analyzed. Numerical results reveal that, in the case of normal incidence, the symmetry and periodicity properties of the photonic band structure are presented. As the center wavelength increases, the PBG center frequency and PBG width decrease while the photonic band structure is always symmetrical about the central frequency and the photonic band structure repeats periodically in the expanding observation frequency range. With the decrease of relative permittivity contrast, the PBG width and the relative PBG width gradually decreases until PBG disappears while the symmetry of the photonic band structure always exists. In the case of oblique incidence, as the incident angle increases, multiple narrow PBGs gradually merge into a wide PBG for the TE mode while for the TM mode, the number of PBG continuously decreases and eventually disappears, i.e., multiple narrow PBGs become a wide passband for the TM mode. The research results will provide a reference for the choice of the material, the incident angle for the PBG properties and its applications of 1D Thue-Morse PQC.

Exploring excitonic signal in optical conductivity of ZnO through first-order electron-hole vertex correction

NASA Astrophysics Data System (ADS)

Khoirunnisa, Humaira; Aziz Majidi, Muhammad

2018-04-01

The emergence of exitonic signal in the optical response of a wide band-gap semiconductor has been a common knowledge in physics. There have been numerous experimental studies exploring the important role of excitons on influencing both the transport and optical properties of the materials. Despite the existence of much information on excitonic effects, there has not been much literature that explores detailed theoretical explanation on how the exitonic signal appears and how it evolves with temperature. Here, we propose a theoretical study on the optical conductivity of ZnO, a well-known wide band-gap semiconductor that we choose as a case study. ZnO has been known to exhibit excitonic states in its optical spectra in the energy range of ∼3.13-3.41 eV, with a high exciton binding energy of ∼60 meV. An experimental study on ZnO in 2014 revealed such a signal in its optical conductivity spectrum. We present a theoretical investigation on the appearance of excitonic signal in optical conductivity of ZnO. We model the wurtzite ZnO within an 8-band k.p approximation. We calculate the optical conductivity by incorporating the first-order vertex correction derived from the Feynman diagrams. Our calculation up to the first-order correction spectrum qualitatively confirms the existence of excitons in wurtzite ZnO.

High-Performance Visible-Blind UV Phototransistors Based on n-Type Naphthalene Diimide Nanomaterials.

PubMed

Song, Inho; Lee, Seung-Chul; Shang, Xiaobo; Ahn, Jaeyong; Jung, Hoon-Joo; Jeong, Chan-Uk; Kim, Sang-Wook; Yoon, Woojin; Yun, Hoseop; Kwon, O-Pil; Oh, Joon Hak

2018-04-11

This study investigates the performance of single-crystalline nanomaterials of wide-band gap naphthalene diimide (NDI) derivatives with methylene-bridged aromatic side chains. Such materials are found to be easily used as high-performance, visible-blind near-UV light detectors. NDI single-crystalline nanoribbons are assembled using a simple solution-based process (without solvent-inclusion problems), which is then applied to organic phototransistors (OPTs). Such OPTs exhibit excellent n-channel transistor characteristics, including an average electron mobility of 1.7 cm 2 V -1 s -1 , sensitive UV detection properties with a detection limit of ∼1 μW cm -2 , millisecond-level responses, and detectivity as high as 10 15 Jones, demonstrating the highly sensitive organic visible-blind UV detectors. The high performance of our OPTs originates from the large face-to-face π-π stacking area between the NDI semiconducting cores, which is facilitated by methylene-bridged aromatic side chains. Interestingly, NDI-based nanoribbon OPTs exhibit a distinct visible-blind near-UV detection with an identical detection limit, even under intense visible light illumination (for example, 10 4 times higher intensity than UV light intensity). Our findings demonstrate that wide-band gap NDI-based nanomaterials are highly promising for developing high-performance visible-blind UV photodetectors. Such photodetectors could potentially be used for various applications including environmental and health-monitoring systems.

Optimization of structural and growth parameters of metamorphic InGaAs photovoltaic converters grown by MOCVD

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

Rybalchenko, D. V.; Mintairov, S. A.; Salii, R. A.

Metamorphic Ga{sub 0.76}In{sub 0.24}As heterostructures for photovoltaic converters are grown by the MOCVD (metal–organic chemical vapor deposition) technique. It is found that, due to the valence-band offset at the p-In{sub 0.24}Al{sub 0.76}As/p-In{sub 0.24}Ga{sub 0.76}As (wide-gap window/emitter) heterointerface, a potential barrier for holes arises as a result of a low carrier concentration in the wide-gap material. The use of an InAlGaAs solid solution with an Al content lower than 40% makes it possible to raise the hole concentration in the widegap window up ~9 × 10{sup 18} cm{sup –3} and completely remove the potential barrier, thereby reducing the series resistance ofmore » the device. The parameters of an GaInAs metamorphic buffer layer with a stepwise In content profile are calculated and its epitaxial growth conditions are optimized, which improves carrier collection from the n-GaInAs base region and provides a quantum efficiency of 83% at a wavelength of 1064 nm. Optimization of the metamorphic heterostructure of the photovoltaic converter results in that its conversion efficiency for laser light with a wavelength of 1064 nm is 38.5%.« less

Closing the Gap: The Maturing of Quality Assurance in Australian University Libraries

ERIC Educational Resources Information Center

Tang, Karen

2012-01-01

A benchmarking review of the quality assurance practices of the libraries of the Australian Technology Network conducted in 2006 revealed exemplars of best practice, but also sector-wide gaps. A follow-up review in 2010 indicated the best practices that remain relevant. While some gaps persist, there has been improvement across the libraries and…

The Global Increase in the Socioeconomic Achievement Gap, 1964-2015. CEPA Working Paper No. 17-04

ERIC Educational Resources Information Center

Chmielewski, Anna K.

2017-01-01

The existence of a "socioeconomic achievement gap"--a disparity in academic achievement between students from high- and low-socioeconomic status (SES) backgrounds--is well-known in educational research. The SES achievement gap has been documented across a wide range of countries. What is unknown in most countries is whether the SES…

Promising Practices and Unfinished Business: Fostering Equity and Excellence for Black and Latino Males

ERIC Educational Resources Information Center

Tung, Rosann; Carlo, Vivian Dalila; Colón, Melissa; Del Razo, Jaime L.; Diamond, John B.; Raynor, Alethea Frazier; Graves, Daren; Kuttner, Paul J.; Miranda, Helena; St. Rose, Andresse

2015-01-01

Boston Public Schools (BPS) commissioned companion studies as part of its efforts to address achievement gaps for Black and Latino males. The first study revealed the increasing diversity of Black and Latino males and stark opportunity gaps throughout the system that contribute in large part to wide attainment gaps for these students. We…

Gap-phase regeneration inlongleaf pine wiregrass ecosystems

Treesearch

D.G. Brockway; K.W. Outcalt

1998-01-01

Naturally regenerated seedlings of longleaf pine are typically observed to cluster in the center of tree fall canopy gaps and be encircled by a wide zone from which they are generally excluded. Twelve representative canopy gaps distributed across 600 ha of a naturally regenerated uneven-agedlongleaf pine forest in the sandhills of north central Florida were examined to...

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.

One-Dimensional Model for the Ultrasonic Response of Resin-Filled Gaps in Automated Tape Layup Composites

NASA Technical Reports Server (NTRS)

Johnston, Patrick H.; Juarez, Peter D.

2017-01-01

Automated tow placement has become a widely used fabrication technique, especially for large aerospace structures. Robotic heads lay down strips (tows) of preimpregnated fiber along programmed paths. The intention is to lay adjacent tows abutted to one another, but sometimes a gap is left between a tow and the previously-placed tow. If a tow gap exists, it fills with resin during cure, forming a fiber-free volume. In immersion ultrasonic pulse-echo measurements of a cured laminate, the gap can be observed to produce a noticeable echo, without significantly attenuating the back-wall reflection of the laminate. To understand this behavior, we considered a one dimensional model of the composite laminate, with a thin layer having the ultrasonic sound speed and density of neat resin, sandwiched between two layers of material having the sound speed and density of fiber-reinforced composite and surrounded on both sides by water. Neglecting attenuation, we considered the transmission and reflection coefficients of each interface, as well as that of the thin resin layer. Using the initial water/composite reflection as a reference, we computed the relative magnitude of the back surface/water reflection in the presence and in the absence of a resin-only layer, as well as the relative magnitude of the reflection arising from a thin resin layer in composite. While the one-dimensional model did not fully match the measurements, it did qualitatively explain the observed behavior.

Viscoelastic effect on acoustic band gaps in polymer-fluid composites

NASA Astrophysics Data System (ADS)

Merheb, B.; Deymier, P. A.; Muralidharan, K.; Bucay, J.; Jain, M.; Aloshyna-Lesuffleur, M.; Greger, R. W.; Mohanty, S.; Berker, A.

2009-10-01

In this paper, we present a theoretical analysis of the propagation of acoustic waves through elastic and viscoelastic two-dimensional phononic crystal structures. Numerical calculations of transmission spectra are conducted by extending the finite-difference-time-domain method to account for linear viscoelastic materials with time-dependent moduli. We study a phononic crystal constituted of a square array of cylindrical air inclusions in a solid viscoelastic matrix. The elastic properties of the solid are those of a silicone rubber. This system exhibits very wide band gaps in its transmission spectrum that extend to frequencies in the audible range of the spectrum. These gaps are characteristic of fluid matrix/air inclusion systems and result from the very large contrast between the longitudinal and transverse speeds of sound in rubber. By treating the matrix as a viscoelastic medium within the standard linear solid (SLS) model, we demonstrate that viscoelasticity impacts the transmission properties of the rubber/air phononic crystal not only by attenuating the transmitted acoustic waves but also by shifting the passing bands frequencies toward lower values. The ranges of frequencies exhibiting attenuation or frequency shift are determined by the value of the relaxation time in the SLS model. We show that viscoelasticity can be used to decrease the frequency of pass bands (and consequently stop bands) in viscoelastic/air phononic crystals.

Stretchable conducting materials with multi-scale hierarchical structures for biomedical applications

NASA Astrophysics Data System (ADS)

Kim, Hyun; Shim, Bong Sup

2014-08-01

Electrogenetic tissues in human body such as central and peripheral nerve systems, muscular and cardiomuscular systems are soft and stretchable materials. However, most of the artificial materials, interfacing with those conductive tissues, such as neural electrodes and cardiac pacemakers, have stiff mechanical properties. The rather contradictory properties between natural and artificial materials usually cause critical incompatibility problems in implanting bodymachine interfaces for wide ranges of biomedical devices. Thus, we developed a stretchable and electrically conductive material with complex hierarchical structures; multi-scale microstructures and nanostructural electrical pathways. For biomedical purposes, an implantable polycaprolactone (PCL) membrane was coated by molecularly controlled layer-bylayer (LBL) assembly of single-walled carbon nanotubes (SWNTs) or poly(3,4-ethylenedioxythiophene) (PEDOT). The soft PCL membrane with asymmetric micro- and nano-pores provides elastic properties, while conductive SWNT or PEDOT coating preserves stable electrical conductivity even in a fully stretched state. This electrical conductivity enhanced ionic cell transmission and cell-to-cell interactions as well as electrical cellular stimulation on the membrane. Our novel stretchable conducting materials will overcome long-lasting challenges for bioelectronic applications by significantly reducing mechanical property gaps between tissues and artificial materials and by providing 3D interconnected electro-active pathways which can be available even at a fully stretched state.

Review on recent progress of nanostructured anode materials for Li-ion batteries

NASA Astrophysics Data System (ADS)

Goriparti, Subrahmanyam; Miele, Ermanno; De Angelis, Francesco; Di Fabrizio, Enzo; Proietti Zaccaria, Remo; Capiglia, Claudio

2014-07-01

This review highlights the recent research advances in active nanostructured anode materials for the next generation of Li-ion batteries (LIBs). In fact, in order to address both energy and power demands of secondary LIBs for future energy storage applications, it is required the development of innovative kinds of electrodes. Nanostructured materials based on carbon, metal/semiconductor, metal oxides and metal phosphides/nitrides/sulfides show a variety of admirable properties for LIBs applications such as high surface area, low diffusion distance, high electrical and ionic conductivity. Therefore, nanosized active materials are extremely promising for bridging the gap towards the realization of the next generation of LIBs with high reversible capacities, increased power capability, long cycling stability and free from safety concerns. In this review, anode materials are classified, depending on their electrochemical reaction with lithium, into three groups: intercalation/de-intercalation, alloy/de-alloy and conversion materials. Furthermore, the effect of nanoscale size and morphology on the electrochemical performance is presented. Synthesis of the nanostructures, lithium battery performance and electrode reaction mechanisms are also discussed. To conclude, the main aim of this review is to provide an organic outline of the wide range of recent research progresses and perspectives on nanosized active anode materials for future LIBs.

Gate-tunable carbon nanotube-MoS2 heterojunction p-n diode.

PubMed

Jariwala, Deep; Sangwan, Vinod K; Wu, Chung-Chiang; Prabhumirashi, Pradyumna L; Geier, Michael L; Marks, Tobin J; Lauhon, Lincoln J; Hersam, Mark C

2013-11-05

The p-n junction diode and field-effect transistor are the two most ubiquitous building blocks of modern electronics and optoelectronics. In recent years, the emergence of reduced dimensionality materials has suggested that these components can be scaled down to atomic thicknesses. Although high-performance field-effect devices have been achieved from monolayered materials and their heterostructures, a p-n heterojunction diode derived from ultrathin materials is notably absent and constrains the fabrication of complex electronic and optoelectronic circuits. Here we demonstrate a gate-tunable p-n heterojunction diode using semiconducting single-walled carbon nanotubes (SWCNTs) and single-layer molybdenum disulfide as p-type and n-type semiconductors, respectively. The vertical stacking of these two direct band gap semiconductors forms a heterojunction with electrical characteristics that can be tuned with an applied gate bias to achieve a wide range of charge transport behavior ranging from insulating to rectifying with forward-to-reverse bias current ratios exceeding 10(4). This heterojunction diode also responds strongly to optical irradiation with an external quantum efficiency of 25% and fast photoresponse <15 μs. Because SWCNTs have a diverse range of electrical properties as a function of chirality and an increasing number of atomically thin 2D nanomaterials are being isolated, the gate-tunable p-n heterojunction concept presented here should be widely generalizable to realize diverse ultrathin, high-performance electronics and optoelectronics.

Gate-tunable carbon nanotube–MoS2 heterojunction p-n diode

PubMed Central

Jariwala, Deep; Sangwan, Vinod K.; Wu, Chung-Chiang; Prabhumirashi, Pradyumna L.; Geier, Michael L.; Marks, Tobin J.; Lauhon, Lincoln J.; Hersam, Mark C.

2013-01-01

The p-n junction diode and field-effect transistor are the two most ubiquitous building blocks of modern electronics and optoelectronics. In recent years, the emergence of reduced dimensionality materials has suggested that these components can be scaled down to atomic thicknesses. Although high-performance field-effect devices have been achieved from monolayered materials and their heterostructures, a p-n heterojunction diode derived from ultrathin materials is notably absent and constrains the fabrication of complex electronic and optoelectronic circuits. Here we demonstrate a gate-tunable p-n heterojunction diode using semiconducting single-walled carbon nanotubes (SWCNTs) and single-layer molybdenum disulfide as p-type and n-type semiconductors, respectively. The vertical stacking of these two direct band gap semiconductors forms a heterojunction with electrical characteristics that can be tuned with an applied gate bias to achieve a wide range of charge transport behavior ranging from insulating to rectifying with forward-to-reverse bias current ratios exceeding 104. This heterojunction diode also responds strongly to optical irradiation with an external quantum efficiency of 25% and fast photoresponse <15 μs. Because SWCNTs have a diverse range of electrical properties as a function of chirality and an increasing number of atomically thin 2D nanomaterials are being isolated, the gate-tunable p-n heterojunction concept presented here should be widely generalizable to realize diverse ultrathin, high-performance electronics and optoelectronics. PMID:24145425

Silicon clathrates for lithium ion batteries: A perspective

NASA Astrophysics Data System (ADS)

Warrier, Pramod; Koh, Carolyn A.

2016-12-01

Development of novel energy storage techniques is essential for the development of sustainable energy resources. Li-ion batteries have the highest rated energy density among rechargeable batteries and have attracted a lot of attention for energy storage in the last 15-20 years. However, significant advancements are required in anode materials before Li-ion batteries become viable for a wide variety of applications, including in renewable energy storage, grid storage, and electric vehicles. While graphite is the current standard anode material in commercial Li-ion batteries, it is Si that exhibits the highest specific energy density among all materials considered for this purpose. Si, however, suffers from significant volume expansion/contraction and the formation of a thick solid-electrolyte interface layer. To resolve these issues, Si clathrates are being considered for anode materials. Clathrates are inclusion compounds and contain cages in which Li could be captured. While Si clathrates offer promising advantages due to their caged structure which enables negligible volume change upon Li insertion, there remains scientific challenges and knowledge gaps to be overcome before these materials can be utilized for Li-ion battery applications, i.e., understanding lithiation/de-lithiation mechanisms, optimizing guest concentrations, as well as safe and economic synthesis routes.

PdSe 2: Pentagonal Two-Dimensional Layers with High Air Stability for Electronics

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

Oyedele, Akinola D.; Yang, Shize; Liang, Liangbo

Most studied two-dimensional (2D) materials exhibit isotropic behavior due to high lattice symmetry; however, lower-symmetry 2D materials such as phosphorene and other elemental 2D materials exhibit very interesting anisotropic properties. In this work, we report the atomic structure, electronic properties, and vibrational modes of few-layered PdSe 2, exfoliated from bulk crystals, a pentagonal 2D layered noble transition metal dichalcogenide with a puckered morphology that is air-stable. Micro-absorption optical spectroscopy and first-principles calculations reveal a wide band gap variation in this material from ~0 (bulk) to ~1.3 eV (monolayer). The Raman active vibrational modes of PdSe 2 were identified using polarizedmore » Raman spectroscopy, and the strong interlayer interaction was revealed from the large thickness-dependent Raman peak shifts, agreeing with first-principles Raman simulations. Field-effect transistors made from the few-layer PdSe 2 display tunable ambipolar charge carrier conduction with a high electron apparent field-effect mobility of ~158 cm 2V -1s -1, indicating the promise of this anisotropic, air-stable, pentagonal 2D material for 2D electronics.« less

PdSe 2: Pentagonal Two-Dimensional Layers with High Air Stability for Electronics

DOE PAGES

Oyedele, Akinola D.; Yang, Shize; Liang, Liangbo; ...

2017-09-05

Most studied two-dimensional (2D) materials exhibit isotropic behavior due to high lattice symmetry; however, lower-symmetry 2D materials such as phosphorene and other elemental 2D materials exhibit very interesting anisotropic properties. In this work, we report the atomic structure, electronic properties, and vibrational modes of few-layered PdSe 2, exfoliated from bulk crystals, a pentagonal 2D layered noble transition metal dichalcogenide with a puckered morphology that is air-stable. Micro-absorption optical spectroscopy and first-principles calculations reveal a wide band gap variation in this material from ~0 (bulk) to ~1.3 eV (monolayer). The Raman active vibrational modes of PdSe 2 were identified using polarizedmore » Raman spectroscopy, and the strong interlayer interaction was revealed from the large thickness-dependent Raman peak shifts, agreeing with first-principles Raman simulations. Field-effect transistors made from the few-layer PdSe 2 display tunable ambipolar charge carrier conduction with a high electron apparent field-effect mobility of ~158 cm 2V -1s -1, indicating the promise of this anisotropic, air-stable, pentagonal 2D material for 2D electronics.« less

Exciton-Induced Degradation of Carbazole-Based Host Materials and Its Role in the Electroluminescence Spectral Changes in Phosphorescent Organic Light Emitting Devices with Electrical Aging.

PubMed

Yu, Hyeonghwa; Zhang, Yingjie; Cho, Yong Joo; Aziz, Hany

2017-04-26

We investigate the origins of the long-wavelength bands that appear in the emission spectra of carbazole-based host materials and play a role in the electroluminescence (EL) spectral changes of phosphorescent organic light emitting devices (PhOLEDs) with electrical aging. 4,4'-Bis(carbazol-9-yl)biphenyl (CBP) is used as a model carbazole host material and is studied using photoluminescence, EL, and atomic force microscopy measurements under various stress scenarios in both single and bilayer devices and in combination with various electron transport layer (ETL) materials. Results show that exciton-induced morphological aggregation of CBP is behind the appearance of those long-wavelength bands and that complexation between the aggregated CBP molecules and ETL molecules plays a role in this phenomenon. Comparisons between the effects of exciton and thermal stress suggest that exciton-induced aggregation may be limited to short-range molecular ordering or pairing (e.g., dimer or trimer species formation) versus longer-range ordering (crystallization) in the case of thermal stress. The findings provide new insights into exciton-induced degradation in wide band gap host materials and its role in limiting the stability of PhOLEDs.

DIY Materials: A Consciousness-Raising Exercise Prepared in Response to a Textbook "GAP."

ERIC Educational Resources Information Center

Maddalena, Sean R.

2003-01-01

Presents one teacher's evaluation of his own English-as-a-Second/Foreign-Language teaching materials produced in response to a textbook "gap" in Japan. Focuses on a consciousness-raising exercise created to elucidate clearly the difference between two grammatical forms. (Author/VWL)

Fast response liquid crystal devices

NASA Astrophysics Data System (ADS)

Wu, Yung-Hsun

Liquid crystal (LC) has been widely used for displays, spatial light modulators, variable optical attenuators (VOAs) and other tunable photonic devices. The response time of these devices is mainly determined by the employed liquid crystal material. The response time of a LC device depends on the visco-elastic coefficient (gamma1/K11), LC cell gap (d), and applied voltage. Hence, low visco-elastic coefficient LC materials and thinner cell gap are favorable for reducing the response time. However, low visco-elastic coefficient LCs are usually associated with a low birefringence because of shorter molecular conjugation. For display applications, such as LCD TVs, low birefringence (Deltan<0.1) LCs are commonly used. However, for optical communications at 1550 nm, low birefringence requires to a thick cell gap which, in turn, increases the response time. How to obtain fast response for the LC devices is a fundamentally important and technically challenging task. In this dissertation, we investigate several methods to improve liquid crystal response time, for examples, using dual-frequency liquid crystals, polymer stabilized liquid crystals, and sheared polymer network liquid crystals. We discover a new class of material, denoted as sheared polymer network liquid crystal (SPNLC) which exhibits a submillisecond response time. Moreover, this response time is insensitive to the LC cell gap. This is the first LC device exhibiting such an interesting property. Chapters 1 and 2 describe the motivation and background of this dissertation. From chapter 3 to chapter 6, dual-frequency liquid crystals and polymer network methods are demonstrated as examples for the variable optical attenuators. Variable optical attenuator (VOA) is a key component in optical communications. Especially, the sheared PNLC VOA shows the best result; its dynamic range reaches 43 dB while the response time is in the submillisecond range at 1550 nm wavelength, which is 50 times faster than the commercial LC-based VOA. In Chapter 7, we report a new device called axially-symmetric sheared polymer network liquid crystals (AS-SPNLC) and use it as LC devices. Through analyzing the structure of this axially-symmetric SPNLC, we construct a 3-D model to explain the observed phenomena. An axially-symmetric sheared polymer network liquid crystal has several attractive features: (1) it is polarization independent, (2) it has gradient phase change, and (3) its response time is fast. It can be used for polarization converter and divergent LC lens. In addition, a new method for simultaneously measuring the phase retardation and optic axis of a compensation film is demonstrated using an axially-symmetric sheared polymer network liquid crystal. By overlaying a tested compensation film with a calibrated SPNLC cell between crossed polarizers, the optic axis and phase retardation value of the compensation film can be determined. This simple technique can be used for simultaneously measuring the optic axis and phase retardations of both A- and C-plates. These compensation films have been used extensively in wide-view LCD industry. Therefore, this method will make an important impact to the LCD industry.

Tools and data for meeting America's conservation challenges

USGS Publications Warehouse

Gergely, Kevin J.; McKerrow, Alexa

2013-01-01

The Gap Analysis Program (GAP) produces data and tools that help meet critical national challenges such as biodiversity conservation, renewable energy development, climate change adaptation, and infrastructure investment. The GAP is managed by the U.S. Geological Survey, Department of the Interior. GAP supports a wide range of national, State, and local agencies as well as nongovernmental organizations and businesses with scientific tools and data. GAP uses a collaborative approach to do research, analysis, and data development, resulting in a history of cooperation with more than 500 agencies and organizations nationally.

Difficulties Using Standardized Tests to Identify the Receptive Expressive Gap in Bilingual Children's Vocabularies.

PubMed

Gibson, Todd A; Oller, D Kimbrough; Jarmulowicz, Linda

2018-03-01

Receptive standardized vocabulary scores have been found to be much higher than expressive standardized vocabulary scores in children with Spanish as L1, learning L2 (English) in school (Gibson et al., 2012). Here we present evidence suggesting the receptive-expressive gap may be harder to evaluate than previously thought because widely-used standardized tests may not offer comparable normed scores. Furthermore monolingual Spanish-speaking children tested in Mexico and monolingual English-speaking children in the US showed other, yet different statistically significant discrepancies between receptive and expressive scores. Results suggest comparisons across widely used standardized tests in attempts to assess a receptive-expressive gap are precarious.

Experimental study of THz electro-optical sampling crystals ZnSe, ZnTe and GaP

NASA Astrophysics Data System (ADS)

Zhukova, M.; Makarov, E.; Putilin, S.; Tsypkin, A.; Chegnov, V.; Chegnova, O.; Bespalov, V.

2017-11-01

The application of optoelectronic techniques to the generation and detection of THz radiation is now well established. Wide gap semiconductor crystals of groups II-VI, III-V and III-VI are abundantly used. However, some limitations are occurred while using powerful laser systems. In this paper we introduce experimental results of two-photon absorption (2PA) in ZnSe, ZnTe and GaP studied with femtosecond pump-probe supercontinuum spectroscopy. Using of supercontinuum helps us to measure 2PA absorption dynamics and nonlinear index of refraction in wide frequency ranges. Besides influence of Fe concentration in ZnSe:Fe crystals on transmitted THz radiation is described.

Quasi-free-standing bilayer epitaxial graphene field-effect transistors on 4H-SiC (0001) substrates

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

Yu, C.; Li, J.; Song, X. B.

2016-01-04

Quasi-free-standing epitaxial graphene grown on wide band gap semiconductor SiC demonstrates high carrier mobility and good material uniformity, which make it promising for graphene-based electronic devices. In this work, quasi-free-standing bilayer epitaxial graphene is prepared and its transistors with gate lengths of 100 nm and 200 nm are fabricated and characterized. The 100 nm gate length graphene transistor shows improved DC and RF performances including a maximum current density I{sub ds} of 4.2 A/mm, and a peak transconductance g{sub m} of 2880 mS/mm. Intrinsic current-gain cutoff frequency f{sub T} of 407 GHz is obtained. The exciting DC and RF performances obtained in the quasi-free-standingmore » bilayer epitaxial graphene transistor show the great application potential of this material system.« less

OSH technical reference manual

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

Not Available

1993-11-01

In an evaluation of the Department of Energy (DOE) Occupational Safety and Health programs for government-owned contractor-operated (GOCO) activities, the Department of Labor`s Occupational Safety and Health Administration (OSHA) recommended a technical information exchange program. The intent was to share written safety and health programs, plans, training manuals, and materials within the entire DOE community. The OSH Technical Reference (OTR) helps support the secretary`s response to the OSHA finding by providing a one-stop resource and referral for technical information that relates to safe operations and practice. It also serves as a technical information exchange tool to reference DOE-wide materials pertinentmore » to specific safety topics and, with some modification, as a training aid. The OTR bridges the gap between general safety documents and very specific requirements documents. It is tailored to the DOE community and incorporates DOE field experience.« less

Hidden Order and Dimensional Crossover of the Charge Density Waves in TiSe 2

DOE PAGES

Chen, P.; Chan, Y. -H.; Fang, X. -Y.; ...

2016-11-29

Charge density wave (CDW) formation, a key physics issue for materials, arises from interactions among electrons and phonons that can also lead to superconductivity and other competing or entangled phases. The prototypical system TiSe 2, with a particularly simple (2 × 2 × 2) transition and no Kohn anomalies caused by electron-phonon coupling, is a fascinating but unsolved case after decades of research. Our angle-resolved photoemission measurements of the band structure as a function of temperature, aided by first-principles calculations, reveal a hitherto undetected but crucial feature: a (2 × 2) electronic order in each layer sets in at ~232more » K before the widely recognized three-dimensional structural order at ~205 K. The dimensional crossover, likely a generic feature of such layered materials, involves renormalization of different band gaps in two stages.« less

Fabrication Methods and Luminescent Properties of ZnO Materials for Light-Emitting Diodes

PubMed Central

Lee, Ching-Ting

2010-01-01

Zinc oxide (ZnO) is a potential candidate material for optoelectronic applications, especially for blue to ultraviolet light emitting devices, due to its fundamental advantages, such as direct wide band gap of 3.37 eV, large exciton binding energy of 60 meV, and high optical gain of 320 cm−1 at room temperature. Its luminescent properties have been intensively investigated for samples, in the form of bulk, thin film, or nanostructure, prepared by various methods and doped with different impurities. In this paper, we first review briefly the recent progress in this field. Then a comprehensive summary of the research carried out in our laboratory on ZnO preparation and its luminescent properties, will be presented, in which the involved samples include ZnO films and nanorods prepared with different methods and doped with n-type or p-type impurities. The results of ZnO based LEDs will also be discussed.

Development of IR Contrast Data Analysis Application for Characterizing Delaminations in Graphite-Epoxy Structures

NASA Technical Reports Server (NTRS)

Havican, Marie

2012-01-01

Objective: Develop infrared (IR) flash thermography application based on use of a calibration standard for inspecting graphite-epoxy laminated/honeycomb structures. Background: Graphite/Epoxy composites (laminated and honeycomb) are widely used on NASA programs. Composite materials are susceptible for impact damage that is not readily detected by visual inspection. IR inspection can provide required sensitivity to detect surface damage in composites during manufacturing and during service. IR contrast analysis can provide characterization of depth, size and gap thickness of impact damage. Benefits/Payoffs: The research provides an empirical method of calibrating the flash thermography response in nondestructive evaluation. A physical calibration standard with artificial flaws such as flat bottom holes with desired diameter and depth values in a desired material is used in calibration. The research devises several probability of detection (POD) analysis approaches to enable cost effective POD study to meet program requirements.

Design of transparent conductors and periodic two-dimensional electron gases without doping

NASA Astrophysics Data System (ADS)

Zhang, Xiuwen; Zhang, Lijun; Zunger, Alex; Perkins, John; Materials by Design Team; John D. Perkins Collaboration

The functionality of transparency plus conductivity plays an important role in renewable energy and information technologies, including applications such as solar cells, touch-screen sensors, and flat panel display. However, materials with such seemingly contraindicated properties are difficult to come by. The traditional strategy for designing bulk transparent conductors (TCs) starts from a wide-gap insulator and finds ways to make it conductive by extensive doping. We propose a different strategy for TC design--starting with a metallic conductor and designing transparency by control of intrinsic interband transitions and intraband plasmonic frequency. We identified specific design principles for prototypical intrinsic TC classes and searched computationally for materials that satisfy them. The electron gases in the 3D intrinsic TCs demonstrate intriguing properties, such as periodic 2D electron gas regions with very high carrier density. We will discuss a more extended search of these functionalities, in parallel with stability and growability calculations

Coupling the Leidenfrost effect and elastic deformations to power sustained bouncing

NASA Astrophysics Data System (ADS)

Waitukaitis, Scott R.; Zuiderwijk, Antal; Souslov, Anton; Coulais, Corentin; van Hecke, Martin

2017-11-01

The Leidenfrost effect occurs when an object near a hot surface vaporizes rapidly enough to lift itself up and hover. Although well understood for liquids and stiff sublimable solids, nothing is known about the effect with materials whose stiffness lies between these extremes. Here we introduce a new phenomenon that occurs with vaporizable soft solids--the elastic Leidenfrost effect. By dropping hydrogel spheres onto hot surfaces we find that, rather than hovering, they energetically bounce several times their diameter for minutes at a time. With high-speed video during a single impact, we uncover high-frequency microscopic gap dynamics at the sphere/substrate interface. We show how these otherwise-hidden agitations constitute work cycles that harvest mechanical energy from the vapour and sustain the bouncing. Our findings suggest a new strategy for injecting mechanical energy into a widely used class of soft materials, with potential relevance to fields such as active matter, soft robotics and microfluidics.

Black phosphorus: a two-dimension saturable absorption material for mid-infrared Q-switched and mode-locked fiber lasers

PubMed Central

Li, Jianfeng; Luo, Hongyu; Zhai, Bo; Lu, Rongguo; Guo, Zhinan; Zhang, Han; Liu, Yong

2016-01-01

Black phosphorus (BP) as a novel class of two-dimension (2D) materials has recently attracted enormous attention as a result of its unique physical and chemical features. The remarkably strong light-matter interaction and tunable direct band-gap at a wide range make it an ideal candidate especially in the mid-infrared wavelength region as the saturable absorber (SA). In this paper, the simple and effective liquid phase exfoliation (LPE) method was used to fabricate BP. By introducing the same BP SA into two specifically designed rare earth ions doped fluoride fiber lasers at mid-infrared wavebands, Q-switching with the pulse energy of 4.93 μJ and mode-locking with the pulse duration of 8.6 ps were obtained, respectively. The operation wavelength of ~2970 nm for generated pulse is the reported longest wavelength for BP SA based fiber lasers. PMID:27457338

A facile growth mechanism, structural, optical, dielectric and electrical properties of ZnSe nanosphere via hydrothermal process

NASA Astrophysics Data System (ADS)

Javed, Qurat-Ul-Ain; Baqi, Sabah; Abbas, Hussain; Bibi, Maryam

2017-02-01

Hydrothermal method was chosen as a convenient method to fabricate zinc selenide (ZnSe) nanoparticle materials. The prepared nanospheres were characterized using X-ray diffraction (XRD) and scanning electron microscopy (SEM), where its different properties were observed using UV-visible spectroscopy and LCR meter. It was found that the pure ZnSe nanoparticles have a Zinc blende structure with crystallite size 10.91 nm and in a spherical form with average diameter of 35 nm (before sonication) and 18 nm (after sonication) with wide band gap of 4.28 eV. It was observed that there is inverse relation of frequency with dielectric constant and dielectric loss while AC conductivity grows up by increasing frequency. Such nanostructures were determined to be effectively used in optoelectronic devices as UV detector and in those devices where high-dielectric constant materials are required.

Two-dimensional fluid-filled closed-cell cellular solid as an acoustic metamaterial with negative index

NASA Astrophysics Data System (ADS)

Dorodnitsyn, V.; Van Damme, B.

2016-04-01

A concept for acoustic metamaterials consisting of a cellular medium with fluid-filled cells is fabricated and studied experimentally. In such a system, the fluid and solid structure explicitly interact, and elastic wave propagation is coupled to both phases. Focusing here on shear wave behavior, we confirm previous numerical studies in three steps. We first measure the material deformations pertaining to three qualitatively different shear wave modes in the frequency range below 3.5 kHz. We then measure the group velocity and demonstrate that, within a certain frequency interval, the group and phase velocity have opposite signs. This shows that the system acts as a negative-index metamaterial. Finally, we confirm the presence of band gaps due to the locally resonant behavior of the cell walls. The demonstrated concept of a closed, fluid-filled cellular material as an acoustic metamaterial opens a wide space for applications.

NIMROD: The Near and InterMediate Range Order Diffractometer of the ISIS second target station.

PubMed

Bowron, D T; Soper, A K; Jones, K; Ansell, S; Birch, S; Norris, J; Perrott, L; Riedel, D; Rhodes, N J; Wakefield, S R; Botti, A; Ricci, M-A; Grazzi, F; Zoppi, M

2010-03-01

NIMROD is the Near and InterMediate Range Order Diffractometer of the ISIS second target station. Its design is optimized for structural studies of disordered materials and liquids on a continuous length scale that extends from the atomic, upward of 30 nm, while maintaining subatomic distance resolution. This capability is achieved by matching a low and wider angle array of high efficiency neutron scintillation detectors to the broad band-pass radiation delivered by a hybrid liquid water and liquid hydrogen neutron moderator assembly. The capabilities of the instrument bridge the gap between conventional small angle neutron scattering and wide angle diffraction through the use of a common calibration procedure for the entire length scale. This allows the instrument to obtain information on nanoscale systems and processes that are quantitatively linked to the local atomic and molecular order of the materials under investigation.

Short-channel field-effect transistors with 9-atom and 13-atom wide graphene nanoribbons

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

Llinas, Juan Pablo; Fairbrother, Andrew; Borin Barin, Gabriela

Bottom-up synthesized graphene nanoribbons and graphene nanoribbon heterostructures have promising electronic properties for high-performance field-effect transistors and ultra-low power devices such as tunneling field-effect transistors. However, the short length and wide band gap of these graphene nanoribbons have prevented the fabrication of devices with the desired performance and switching behavior. Here, by fabricating short channel (L ch ~ 20 nm) devices with a thin, high-κ gate dielectric and a 9-atom wide (0.95 nm) armchair graphene nanoribbon as the channel material, we demonstrate field-effect transistors with high on-current (I on > 1 μA at V d = -1 V) and highmore » I on /I off ~ 10 5 at room temperature. We find that the performance of these devices is limited by tunneling through the Schottky barrier at the contacts and we observe an increase in the transparency of the barrier by increasing the gate field near the contacts. Our results thus demonstrate successful fabrication of high-performance short-channel field-effect transistors with bottom-up synthesized armchair graphene nanoribbons.« less

Short-channel field-effect transistors with 9-atom and 13-atom wide graphene nanoribbons

DOE PAGES

Llinas, Juan Pablo; Fairbrother, Andrew; Borin Barin, Gabriela; ...

2017-09-21

Bottom-up synthesized graphene nanoribbons and graphene nanoribbon heterostructures have promising electronic properties for high-performance field-effect transistors and ultra-low power devices such as tunneling field-effect transistors. However, the short length and wide band gap of these graphene nanoribbons have prevented the fabrication of devices with the desired performance and switching behavior. Here, by fabricating short channel (L ch ~ 20 nm) devices with a thin, high-κ gate dielectric and a 9-atom wide (0.95 nm) armchair graphene nanoribbon as the channel material, we demonstrate field-effect transistors with high on-current (I on > 1 μA at V d = -1 V) and highmore » I on /I off ~ 10 5 at room temperature. We find that the performance of these devices is limited by tunneling through the Schottky barrier at the contacts and we observe an increase in the transparency of the barrier by increasing the gate field near the contacts. Our results thus demonstrate successful fabrication of high-performance short-channel field-effect transistors with bottom-up synthesized armchair graphene nanoribbons.« less

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

Temperature Dependence of Interband Transitions in Wurtzite InP Nanowires.

PubMed

Zilli, Attilio; De Luca, Marta; Tedeschi, Davide; Fonseka, H Aruni; Miriametro, Antonio; Tan, Hark Hoe; Jagadish, Chennupati; Capizzi, Mario; Polimeni, Antonio

2015-04-28

Semiconductor nanowires (NWs) formed by non-nitride III-V compounds grow preferentially with wurtzite (WZ) lattice. This is contrary to bulk and two-dimensional layers of the same compounds, where only zincblende (ZB) is observed. The absorption spectrum of WZ materials differs largely from their ZB counterparts and shows three transitions, referred to as A, B, and C in order of increasing energy, involving the minimum of the conduction band and different critical points of the valence band. In this work, we determine the temperature dependence (T = 10-310 K) of the energy of transitions A, B, and C in ensembles of WZ InP NWs by photoluminescence (PL) and PL excitation (PLE) spectroscopy. For the whole temperature and energy ranges investigated, the PL and PLE spectra are quantitatively reproduced by a theoretical model taking into account contribution from both exciton and continuum states. WZ InP is found to behave very similarly to wide band gap III-nitrides and II-VI compounds, where the energy of A, B, and C displays the same temperature dependence. This finding unveils a general feature of the thermal properties of WZ materials that holds regardless of the bond polarity and energy gap of the crystal. Furthermore, no differences are observed in the temperature dependence of the fundamental band gap energy in WZ InP NWs and ZB InP (both NWs and bulk). This result points to a negligible role played by the WZ/ZB differences in determining the deformation potentials and the extent of the electron-phonon interaction that is a direct consequence of the similar nearest neighbor arrangement in the two lattices.

Plasma-puff initiation of high Coulomb transfer switches

NASA Technical Reports Server (NTRS)

Han, Kwang S.; Venable, Demetrius D.; Lee, Ja H.; Choi, Eun H.; Kim, Y. K.; Kim, J. H.; Nguyen, D. X.

1993-01-01

The plasma-puff triggering mechanism based on a hypocycloidal pinch geometry was investigated to determine the optimal operating conditions for an azimuthally uniform surface flashover which initiates plasma-puff under wide ranges of fill gas pressures of Ar, He and N2. The optimal fill gas pressures for the azimuthally uniform plasma-puff were about 120 mTorr less than P(sub opt) less than 450 Torr for He and N2. For Argon 20 mTorr is less than P(sub opt) is less than 5 Torr. The inverse pinch switch was triggered with the plasma-puff and the switching capability under various electrical parameters and working gas pressures of Ar, He and N2 was determined. It was also shown that the azimuthally uniform switching discharges were dependent on the type of fill gas and its fill pressure. A new concept of plasma-focus driven plasma-puff was also discussed in comparison with hypocycloidal pinch plasma-puff triggering. The main discharge of the inverse pinch switch with the plasma-focus driven plasma-puff trigger is found to be more azimuthally uniform than that with the hypocycloidal pinch plasma-puff trigger in a gas pressure region between 80 mTorr and 1 Torr. In order to assess the effects of plasma current density on material erosion of electrodes, emissions from both an inverse-pinch plasma switch (INPIStron) and from a spark gap switch under test were studied with an optical multichannel analyzer (OMA). The color temperature of the argon plasma was approximately 4,000 K which corresponded with the peak continuum emission near 750 nm. There are the strong line emissions of argon in the 650 - 800 nm range and a lack of line emissions of copper and other solid material used in the switch. This indicates that the plasma current density during closing is low and the hot spot or hot filament in the switch is negligible. This result also indicates considerable reduction of line emission with the INPIStron switch over that of a spark-gap switch. However, a strong carbon line emission exists due to vaporization of the plastic insulator used. In order to reduce the vaporization of the insulator, the plexiglass insulating material of INPIStron was replaced with Z-9 material. A comparative study of the INPIStron and a spark gap also reveals that the INPIStron, with a low impedance of Z = 9 ohms, can transfer a high voltage pulse with a superior pulse-shape fidelity over that of a spark gap with Z = 100 ohms.

Plasma-puff initiation of high Coulomb transfer switches

NASA Technical Reports Server (NTRS)

Venable, D. D.; Han, K. S.

1993-01-01

The plasma-puff triggering mechanism based on a hypocycloidal pinch geometry was investigated to determine the optimal operating conditions for an azimuthally uniform surface flashover which initiates plasma-puff under wide ranges of fill gas pressures of Ar, He and N2. The optimal fill gas pressures for the azimuthally uniform plasma-puff were about 120 mTorr less than P(opt) less than 450 Torr for He and N2. For Argon 120 mTorr less than P(opt) less than 5 Torr for argon. The inverse pinch switch was triggered with the plasma-puff and the switching capability under various electrical parameters and working gas pressures of Ar, He and N2 was determined. It was also shown that the azimuthally uniform switching discharges were dependent on the type of fill gas and its fill pressure. A new concept of plasma-focus driven plasma-puff was also discussed in comparison with hypocycloidal pinch plasma-puff triggering. The main discharge of the inverse pinch switch with the plasma-focus driven plasma-puff trigger is found to be more azimuthally uniform than that with the hypocycloidal pinch plasma-puff trigger in a gas pressure region between 80 mTorr and 1 Torr. In order to assess the effects of plasma current density on material erosion of electrodes, emissions from both an inverse-pinch plasma switch (INPIStron) and from a spark gap switch under test were studied with an optical multichannel analyzer (OMA). The color temperature of the argon plasma was approximately 4,000 K which corresponded with the peak continuum emission near 750 nm. There are the strong line emissions of argon in the 650 - 800 nm range and a lack of line emissions of copper and other solid material used in the switch. This indicates that the plasma current density during closing is low and the hot spot or hot filament in the switch is negligible. This result also indicates considerable reduction of line emission with the INPIStron switch over that of a spark-gap switch. However, a strong carbon line emission exists due to vaporization of the plastic insulator used. In order to reduce the vaporization of the insulator, the plexiglass insulating material of INPIStron was replaced with Z-9 material. A comparative study of the INPIStron and a spark gap also reveals that the INPIStron, with a low impedance of Z equals 9 ohms, can transfer a high voltage pulse with a superior pulse-shape fidelity over that of a spark gap with Z equals 100 ohms.

Genome-wide identification and characterization of Glyceraldehyde-3-phosphate dehydrogenase genes family in wheat (Triticum aestivum).

PubMed

Zeng, Lingfeng; Deng, Rong; Guo, Ziping; Yang, Shushen; Deng, Xiping

2016-03-16

Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) is a central enzyme in glycolysi, we performed genome-wide identification of GAPDH genes in wheat and analyzed their structural characteristics and expression patterns under abiotic stress in wheat. A total of 22 GAPDH genes were identified in wheat cv. Chinese spring; the phylogenetic and structure analysis showed that these GAPDH genes could be divided into four distinct subfamilies. The expression profiles of GAPDH genes showed tissue specificity all over plant development stages. The qRT-PCR results revealed that wheat GAPDHs were involved in several abiotic stress response. Wheat carried 22 GAPDH genes, representing four types of plant GAPDHs (gapA/B, gapC, gapCp and gapN). Whole genome duplication and segmental duplication might account for the expansion of wheat GAPDHs. Expression analysis implied that GAPDHs play roles in plants abiotic stress tolerance.

Lonely Moon

NASA Image and Video Library

2016-10-17

Pandora is seen here, in isolation beside Saturn's kinked and constantly changing F ring. Pandora (near upper right) is 50 miles (81 kilometers) wide. The moon has an elongated, potato-like shape (see PIA07632). Two faint ringlets are visible within the Encke Gap, near lower left. The gap is about 202 miles (325 kilometers) wide. The much narrower Keeler Gap, which lies outside the Encke Gap, is maintained by the diminutive moon Daphnis (not seen here). This view looks toward the sunlit side of the rings from about 23 degrees above the ring plane. The image was taken in visible light with the Cassini spacecraft narrow-angle camera on Aug. 12, 2016. The view was acquired at a distance of approximately 907,000 miles (1.46 million kilometers) from Saturn and at a Sun-Saturn-spacecraft, or phase, angle of 113 degrees. Image scale is 6 miles (9 kilometers) per pixel. http://photojournal.jpl.nasa.gov/catalog/PIA20504

Small band gap superlattices as intrinsic long wavelength infrared detector materials

NASA Technical Reports Server (NTRS)

Smith, Darryl L.; Mailhiot, C.

1990-01-01

Intrinsic long wavelength (lambda greater than or equal to 10 microns) infrared (IR) detectors are currently made from the alloy (Hg, Cd)Te. There is one parameter, the alloy composition, which can be varied to control the properties of this material. The parameter is chosen to set the band gap (cut-off wavelength). The (Hg, Cd)Te alloy has the zincblend crystal structure. Consequently, the electron and light-hole effective masses are essentially inversely proportional to the band gap. As a result, the electron and light-hole effective masses are very small (M sub(exp asterisk)/M sub o approx. M sub Ih/M sub o approx. less than 0.01) whereas the heavy-hole effective mass is ordinary size (M sub hh(exp asterisk)/M sub o approx. 0.4) for the alloy compositions required for intrinsic long wavelength IR detection. This combination of effective masses leads to rather easy tunneling and relatively large Auger transition rates. These are undesirable characteristics, which must be designed around, of an IR detector material. They follow directly from the fact that (Hg, Cd)Te has the zincblend crystal structure and a small band gap. In small band gap superlattices, such as HgTe/CdTe, In(As, Sb)/InSb and InAs/(Ga,In)Sb, the band gap is determined by the superlattice layer thicknesses as well as by the alloy composition (for superlattices containing an alloy). The effective masses are not directly related to the band gap and can be separately varied. In addition, both strain and quantum confinement can be used to split the light-hole band away from the valence band maximum. These band structure engineering options can be used to reduce tunneling probabilities and Auger transition rates compared with a small band gap zincblend structure material. Researchers discuss the different band structure engineering options for the various classes of small band gap superlattices.

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.

The Gender Gap in Student Engagement: The Role of Teachers' Autonomy Support, Structure, and Involvement

ERIC Educational Resources Information Center

Lietaert, Sofie; Roorda, Debora; Laevers, Ferre; Verschueren, Karine; De Fraine, Bieke

2015-01-01

Background: The gender gap in education in favour of girls is a widely known phenomenon. Boys generally have higher dropout rates, obtain lower grades, and show lower engagement. Insight into factors related to these academic outcomes could help to address the gender gap. Aims: This study investigated, for Dutch language classes, (1) how boys and…

Promising Practices and Unfinished Business: Fostering Equity and Excellence for Black and Latino Males. Executive Summary

ERIC Educational Resources Information Center

Tung, Rosann; Carlo, Vivian Dalila; Colón, Melissa; Del Razo, Jaime L.; Diamond, John B.; Raynor, Alethea Frazier; Graves, Daren; Kuttner, Paul J.; Miranda, Helena; St. Rose, Andresse

2015-01-01

Boston Public Schools (BPS) commissioned companion studies as part of its efforts to address achievement gaps for Black and Latino males. The first study revealed the increasing diversity of Black and Latino males and stark opportunity gaps throughout the system that contribute in large part to wide attainment gaps for these students. We…

The Discipline Gap: Teachers' Views on the Over-Representation of African American Students in the Discipline System

ERIC Educational Resources Information Center

Gregory, Anne; Mosely, Pharmicia M.

2004-01-01

While the achievement gap between African American students and white and Asian students is discussed widely in the media (e.g. Schemo, 2003), the gap in discipline between African Americans and these groups has gained much less attention. Few studies have explored teacher processes that affect the over-representation of African American students…

Lightweight Materials for Vehicles: Needs, Goals, and Future Technologies

DTIC Science & Technology

2010-08-01

during heating, cooling, and deformation - Developing an improved understanding of the kinetics and mechanisms for tranisition Friction Stir Welding ...technology worthiness - Identify new gaps and opportunities Pre- competitive Research Solicitations and Demonstrations - Identify technology gaps...or processing . Key Technology Gaps Active Research . Gap: Microstructural damage during welding limits potential usefulness - Many

Spark gap with low breakdown voltage jitter

DOEpatents

Rohwein, G.J.; Roose, L.D.

1996-04-23

Novel spark gap devices and electrodes are disclosed. The novel spark gap devices and electrodes are suitable for use in a variety of spark gap device applications. The shape of the electrodes gives rise to local field enhancements and reduces breakdown voltage jitter. Breakdown voltage jitter of approximately 5% has been measured in spark gaps according the invention. Novel electrode geometries and materials are disclosed. 13 figs.

Soft phononic crystals with deformation-independent band gaps

PubMed Central

2017-01-01

Soft phononic crystals have the advantages over their stiff counterparts of being flexible and reconfigurable. Normally, the band gaps of soft phononic crystals will be modified after deformation due to both geometric and constitutive nonlinearity. Indeed these are important properties that can be exploited to tune the dynamic properties of the material. However, in some instances, it may be that one wishes to deform the medium while retaining the band gap structure. A special class of soft phononic crystals is described here with band gaps that are independent or almost-independent of the imposed mechanical deformation, which enables the design of phononic crystals with robust performance. This remarkable behaviour originates from transformation elasticity theory, which leaves the wave equation and the eigenfrequencies invariant after deformation. The necessary condition to achieve such a property is that the Lagrangian elasticity tensor of the hyperelastic material should be constant, i.e. independent of deformation. It is demonstrated that incompressible neo-Hookean materials exhibit such a unique property. Semilinear materials also possess this property under special loading conditions. Phononic crystals composed of these two materials are studied theoretically and the predictions of invariance, or the manner in which the response deviates from invariance, are confirmed via numerical simulation. PMID:28484331

Criteria and Planning Guidance for Ex-Plant Harvesting to Support Subsequent License Renewal

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

Ramuhalli, Pradeep; Devanathan, Ram; Meyer, Ryan M.

As U.S. nuclear power plants look to subsequent license renewal (SLR) to operate for a 20-year period beyond 60 years, the U.S. Nuclear Regulatory Commission and the industry will be addressing technical issues around the capability of long-lived passive components to meet their functionality objectives. A key challenge will be to better understand likely materials degradation mechanisms in these components and their impacts on component functionality and margins to safety. Research addressing many of the remaining technical gaps in these areas for SLR may greatly benefit from materials sampled from plants (decommissioned or operating). Because of the cost and inefficiencymore » of piecemeal sampling, there is a need for a strategic and systematic approach to sampling materials from structures, systems, and components (SSC) in both operating and decommissioned plants. This document describes a potential approach for sampling (harvesting) materials that focuses on prioritizing materials for sampling using a number of criteria. These criteria are based on an evaluation of technical gaps identified in the literature, research needs to address these technical gaps, and lessons learned from previous harvesting campaigns. The document also describes a process for planning future harvesting campaigns; such a plan would include an understanding of the harvesting priorities, available materials, and the planned use of the materials to address the technical gaps.« less

Acoustic valley edge states in a graphene-like resonator system

NASA Astrophysics Data System (ADS)

Yang, Yahui; Yang, Zhaoju; Zhang, Baile

2018-03-01

The concept of valley physics, as inspired by the recent development in valleytronic materials, has been extended to acoustic crystals for manipulation of air-borne sound. Many valleytronic materials follow the model of a gapped graphene. Yet the previously demonstrated valley acoustic crystal adopted a mirror-symmetry-breaking mechanism, lacking a direct counterpart in condensed matter systems. In this paper, we investigate a two-dimensional (2D) periodic acoustic resonator system with inversion symmetry breaking, as an analogue of a gapped graphene monolayer. It demonstrates the quantum valley Hall topological phase for sound waves. Similar to a gapped graphene, gapless topological valley edge states can be found at a zigzag domain wall separating different domains with opposite valley Chern numbers, while an armchair domain wall hosts no gapless edge states. Our study offers a route to simulate novel valley phenomena predicted in gapped graphene and other 2D materials with classical acoustic waves.

Perovskite-perovskite tandem photovoltaics with optimized band gaps

NASA Astrophysics Data System (ADS)

Eperon, Giles E.; Leijtens, Tomas; Bush, Kevin A.; Prasanna, Rohit; Green, Thomas; Wang, Jacob Tse-Wei; McMeekin, David P.; Volonakis, George; Milot, Rebecca L.; May, Richard; Palmstrom, Axel; Slotcavage, Daniel J.; Belisle, Rebecca A.; Patel, Jay B.; Parrott, Elizabeth S.; Sutton, Rebecca J.; Ma, Wen; Moghadam, Farhad; Conings, Bert; Babayigit, Aslihan; Boyen, Hans-Gerd; Bent, Stacey; Giustino, Feliciano; Herz, Laura M.; Johnston, Michael B.; McGehee, Michael D.; Snaith, Henry J.

2016-11-01

We demonstrate four- and two-terminal perovskite-perovskite tandem solar cells with ideally matched band gaps. We develop an infrared-absorbing 1.2-electron volt band-gap perovskite, FA0.75Cs0.25Sn0.5Pb0.5I3, that can deliver 14.8% efficiency. By combining this material with a wider-band gap FA0.83Cs0.17Pb(I0.5Br0.5)3 material, we achieve monolithic two-terminal tandem efficiencies of 17.0% with >1.65-volt open-circuit voltage. We also make mechanically stacked four-terminal tandem cells and obtain 20.3% efficiency. Notably, we find that our infrared-absorbing perovskite cells exhibit excellent thermal and atmospheric stability, not previously achieved for Sn-based perovskites. This device architecture and materials set will enable “all-perovskite” thin-film solar cells to reach the highest efficiencies in the long term at the lowest costs.

Synthesis, purification and bulk crystal growth of radiation detector materials using melt growth technique

NASA Astrophysics Data System (ADS)

Surabhi, Raja Rahul Reddy

In the past decade, there has been new and increased usage of radiation-detection technologies for applications in homeland security, non-proliferation, and national defense. Most of these applications require a portable device with high gamma-ray energy resolution and detection efficiency, compact size, room-temperature operation, and low cost. Consequently, there is a renewed understanding of the material limitations for these technologies and a great demand to develop next-generation radiation-detection materials that can operate at room temperature. Mercuric iodide (HgI2), Lead iodide (PbI2), and CdZnTe (CZT) are the current leading candidates for radiation detector applications. This is because of their high atomic number and large band gap that makes them particularly well suited for fabrication of high resolution and high efficiency compact devices. PbI2 is a promising material for room temperature nuclear radiation detectors, characterized by its wide band gap (EG=2.32eV) and high-density (rho=6.2g/cm3). It has been reported that PbI2 crystal detectors are able to detect gamma-ray in the range of 1KeV-1MeV, with good energy resolution. However, PbI 2 detectors have not been studied in detail because of non-availability of high quality single crystals. This study presents the synthesis, purification, growth and characterization of PbI2 single crystals grown. In this research, solid-state synthesis technique has been utilized for obtaining PbI2 as a starting material. For the first time, a unique low-temperature purification technique has been developed to obtain high-purity starting material. The crystals were grown using 2-zone Bridgman-Stockbarger (B.S) technique wherein growth rate and temperature gradient at the solid-liquid interface were optimized. Single crystals of PbI2 were successfully grown in quartz glass ampoule under different growth conditions. Material purity was determined by measuring the elemental concentration using the Inductively coupled plasma-optical emission spectroscopy (ICP-OES). ICP-OES is utilized for estimating impurities present in the low-temperature purified material, zone refined material and melt grown PbI2 crystals. The zone-refined material contains no traceable amounts of impurities, whereas the low-temperature purified material and melt grown PbI2 crystals show very low concentration of K (potassium) and Na (sodium) impurities. Crystal characterization has been performed for determining optical properties by UV-VIS spectroscopy. The energy band gap (EG) is an important parameter for materials used for room temperature gamma-ray detector applications. The absorption peak at 530nm is a characteristic of PbI2 and corresponds to the onset of the transitions from the valence band to the exciton level. From this absorption spectrum the calculated indirect band gap of PbI 2 was 2.33+/-0.025 eV at room temperature. For measuring the electrical properties (Dielectric and I-V characteristics) of the crystal, Ag (silver) contacts are applied to both sides of the sample. Dielectric analysis on melt grown PbI2 showed that space charge polarization was dominant at lower frequencies but stabilizes at higher frequencies over different operating temperatures. On the other hand, dielectric analysis for zone-refined material space charge polarization was constant over the operating range resulting in fewer lattice defects. Therefore the low temperature purified material followed by zone-refined purification provides detector grade material with fewer lattice defects. The measured electrical resistivity for melt grown PbI2 and zone-refined material are 3.185 x 10 10 O-cm and 0.754 x 109 O-cm at room temperature along (001) plane respectively.

BariumCopperChFluorine (Ch = Sulfur, Selenium, Tellurium) p-type transparent conductors

NASA Astrophysics Data System (ADS)

Zakutayev, Andriy

BaCuChF (Ch = S, Se, Te) materials are chalcogen-based transparent conductors with wide optical band gaps (2.9 -- 3.5 eV) and a high concentration of free holes (1018 -- 1020 cm-3 ) caused by the presence of copper vacancies. Chalcogen vacancies compensate copper vacancies in these materials, setting the Fermi level close to the valence band maximum. BaCuChF thin film solid solutions prepared by pulsed laser deposition (PLD) have tunable properties, such as lattice constants, conductivity and optical band gaps. BaCuSF and BaCuSeF materials also feature room-temperature stable 3D excitons with spin-orbit-split levels. BaCuTeF has forbidden lowest-energy optical transitions which extends its transparency range. BaCuChF surfaces oxidize when exposed to air, but can be protected using Ch capping layers. Polycrystalline BaCuSeF thin films have a 4.85 eV work function, a 0.11 eV hole injection barrier into ZnPc, and 0.00 eV valence band offset with ZnTe. BaCuSeF should have s similar band offset and similar interfacial properties with CdTe and Cu(InGa)Se2, and BaCuSF should have no valence band offset with Cu2ZnSnS4, according to the transitivity rule. Therefore, BaCuSeF is suitable for applications as a p-layer in organic light-emitting diodes, p-i-n double-heterojunction and tandem chalcogenide solar cells.

Insight into the structural, electronic, elastic and optical properties of the alkali hydride compounds, XH (X = Rb and Cs)

NASA Astrophysics Data System (ADS)

Jaradat, Raed; Abu-Jafar, Mohammed; Abdelraziq, Issam; Mousa, Ahmad; Ouahrani, Tarik; Khenata, Rabah

2018-04-01

The equilibrium structural parameters, electronic and optical properties of the alkali hydrides RbH and CsH compounds in rock-salt (RS) and cesium chloride (CsCl) structures have been studied using the full-potential linearized augmented plane-wave (FP-LAPW) method. Wu and Cohen generalized gradient approximation (WC-GGA) was used for the exchange-correlation potential to compute the equilibrium structural parameters, such as the lattice constant (a0), the bulk modulus (B) and bulk modulus first order pressure derivative (B'). In addition to the WC-GGA, the modified Becke Johnson (mBJ) scheme has been also used to overcome the underestimation of the band gap energies. RbH and CsH compounds are found to be semiconductors (wide energy-band gap) using the WC-GGA method, while they are insulators using the mBJ-GGA method. Elastic constants, mechanical and thermodynamic properties were obtained by using the IRelast package. RbH and CsH compounds at ambient pressure are mechanically stable in RS and CsCl structures; they satisfy the Born mechanical stability criteria. Elastic constants (Cij), bulk modulus (B), shear modulus (S) and Debye temperatures (θD) of RbH and CsH compounds decrease as the alkali radius increases. The RS structure of these compounds at ambient conditions is mechanically stronger than CsCl structure. RbH and CsH in RS and CsCl structures are suitable as dielectric compounds. The wide direct energy band gap for these compounds make them promising compounds for optoelectronic UV device applications. Both RbH and CsH have a wide absorption region, on the other hand RbH absorption is very huge compared to the CsH absorption, RbH is an excellent absorbent material, maximum absorption regions are located in the middle ultraviolet (MUV) region and far ultraviolet (FUV) region. The absorption coefficient α (w), imaginary part of the dielectric constant ɛ2(w) and the extinction coefficient k(w) vary in the same way. The present calculated results are in good agreement with the experimental data, indicating the high accuracy of the performed calculations and reliability of the obtained results.

Wave propagation in ordered, disordered, and nonlinear photonic band gap materials

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

Lidorikis, Elefterios

Photonic band gap materials are artificial dielectric structures that give the promise of molding and controlling the flow of optical light the same way semiconductors mold and control the electric current flow. In this dissertation the author studied two areas of photonic band gap materials. The first area is focused on the properties of one-dimensional PBG materials doped with Kerr-type nonlinear material, while, the second area is focused on the mechanisms responsible for the gap formation as well as other properties of two-dimensional PBG materials. He first studied, in Chapter 2, the general adequacy of an approximate structure model inmore » which the nonlinearity is assumed to be concentrated in equally-spaced very thin layers, or 6-functions, while the rest of the space is linear. This model had been used before, but its range of validity and the physical reasons for its limitations were not quite clear yet. He performed an extensive examination of many aspects of the model's nonlinear response and comparison against more realistic models with finite-width nonlinear layers, and found that the d-function model is quite adequate, capturing the essential features in the transmission characteristics. The author found one exception, coming from the deficiency of processing a rigid bottom band edge, i.e. the upper edge of the gaps is always independent of the refraction index contrast. This causes the model to miss-predict that there are no soliton solutions for a positive Kerr-coefficient, something known to be untrue.« less

Stability of direct band gap under mechanical strains for monolayer MoS2, MoSe2, WS2 and WSe2

NASA Astrophysics Data System (ADS)

Deng, Shuo; Li, Lijie; Li, Min

2018-07-01

Single layer transition-metal dichalcogenides materials (MoS2, MoSe2, WS2 and WSe2) are investigated using the first-principles method with the emphasis on their responses to mechanical strains. All these materials display the direct band gap under a certain range of strains from compressive to tensile (stable range). We have found that this stable range is different for these materials. Through studying on their mechanical properties again using the first-principles approach, it is unveiled that this stable strain range is determined by the Young's modulus. More analysis on strains induced electronic band gap properties have also been conducted.

Multiple interactions and rapidity gap survival

NASA Astrophysics Data System (ADS)

Khoze, V. A.; Martin, A. D.; Ryskin, M. G.

2018-05-01

Observations of rare processes containing large rapidity gaps at high energy colliders may be exceptionally informative. However the cross sections of these events are small in comparison with that for the inclusive processes since there is a large probability that the gaps may be filled by secondary particles arising from additional soft interactions or from gluon radiation. Here we review the calculations of the probability that the gaps survive population by particles from these effects for a wide range of different processes.

Single-junction solar cells with the optimum band gap for terrestrial concentrator applications

DOEpatents

Wanlass, M.W.

1994-12-27

A single-junction solar cell is described having the ideal band gap for terrestrial concentrator applications. Computer modeling studies of single-junction solar cells have shown that the presence of absorption bands in the direct spectrum has the effect of ''pinning'' the optimum band gap for a wide range of operating conditions at a value of 1.14[+-]0.02 eV. Efficiencies exceeding 30% may be possible at high concentration ratios for devices with the ideal band gap. 7 figures.

Single-junction solar cells with the optimum band gap for terrestrial concentrator applications

DOEpatents

Wanlass, Mark W.

1994-01-01

A single-junction solar cell having the ideal band gap for terrestrial concentrator applications. Computer modeling studies of single-junction solar cells have shown that the presence of absorption bands in the direct spectrum has the effect of "pinning" the optimum band gap for a wide range of operating conditions at a value of 1.14.+-.0.02 eV. Efficiencies exceeding 30% may be possible at high concentration ratios for devices with the ideal band gap.

Anti-reflection coating design for metallic terahertz meta-materials

DOE PAGES

Pancaldi, Matteo; Freeman, Ryan; Hudl, Matthias; ...

2018-01-26

We demonstrate a silicon-based, single-layer anti-reflection coating that suppresses the reflectivity of metals at near-infrared frequencies, enabling optical probing of nano-scale structures embedded in highly reflective surroundings. Our design does not affect the interaction of terahertz radiation with metallic structures that can be used to achieve terahertz near-field enhancement. We have verified the functionality of the design by calculating and measuring the reflectivity of both infrared and terahertz radiation from a silicon/gold double layer as a function of the silicon thickness. We have also fabricated the unit cell of a terahertz meta-material, a dipole antenna comprising two 20-nm thick extendedmore » gold plates separated by a 2 μm gap, where the terahertz field is locally enhanced. We used the time-domain finite element method to demonstrate that such near-field enhancement is preserved in the presence of the anti-reflection coating. Finally, we performed magneto-optical Kerr effect measurements on a single 3-nm thick, 1-μm wide magnetic wire placed in the gap of such a dipole antenna. The wire only occupies 2% of the area probed by the laser beam, but its magneto-optical response can be clearly detected. Our design paves the way for ultrafast time-resolved studies, using table-top femtosecond near-infrared lasers, of dynamics in nano-structures driven by strong terahertz radiation.« less

Wind Tunnel Test of Subscale Ringsail and Disk-Gap-Band Parachutes

NASA Technical Reports Server (NTRS)

Zumwalt, Carlie H.; Cruz, Juan R.; Keller, Donald F.; O'Farrell, Clara

2016-01-01

A subsonic wind tunnel test was conducted to determine the drag and static aerodynamic coefficients, as well as to capture the dynamic motions of a new Supersonic Ringsail parachute developed by the Low Density Supersonic Decelerator Project. To provide a comparison against current Mars parachute technology, the Mars Science Laboratory's Disk-Gap-Band parachute was also included in the test. To account for the effect of fabric permeability, two fabrics ("low" and "standard" permeability) were used to fabricate each parachute canopy type, creating four combinations of canopy type and fabric material. A wide range of test conditions were covered during the test, spanning Mach numbers from 0.09 to 0.5, and static pressures from 103 to 2116 pounds per square inch (psf) (nominal values). The fabric permeability is shown to have a first-order effect on the aerodynamic coefficients and dynamic motions of the parachutes. For example, for a given parachute type and test condition, models fabricated from "low" permeability fabric always have a larger drag coefficient than models fabricated from "standard" permeability material. This paper describes the test setup and conditions, how the results were analyzed, and presents and discusses a sample of the results. The data collected during this test is being used to create and improve parachute aerodynamic databases for use in flight dynamics simulations for missions to Mars.

Anti-reflection coating design for metallic terahertz meta-materials

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

Pancaldi, Matteo; Freeman, Ryan; Hudl, Matthias

We demonstrate a silicon-based, single-layer anti-reflection coating that suppresses the reflectivity of metals at near-infrared frequencies, enabling optical probing of nano-scale structures embedded in highly reflective surroundings. Our design does not affect the interaction of terahertz radiation with metallic structures that can be used to achieve terahertz near-field enhancement. We have verified the functionality of the design by calculating and measuring the reflectivity of both infrared and terahertz radiation from a silicon/gold double layer as a function of the silicon thickness. We have also fabricated the unit cell of a terahertz meta-material, a dipole antenna comprising two 20-nm thick extendedmore » gold plates separated by a 2 μm gap, where the terahertz field is locally enhanced. We used the time-domain finite element method to demonstrate that such near-field enhancement is preserved in the presence of the anti-reflection coating. Finally, we performed magneto-optical Kerr effect measurements on a single 3-nm thick, 1-μm wide magnetic wire placed in the gap of such a dipole antenna. The wire only occupies 2% of the area probed by the laser beam, but its magneto-optical response can be clearly detected. Our design paves the way for ultrafast time-resolved studies, using table-top femtosecond near-infrared lasers, of dynamics in nano-structures driven by strong terahertz radiation.« less

Anti-reflection coating design for metallic terahertz meta-materials.

PubMed

Pancaldi, Matteo; Freeman, Ryan; Hudl, Matthias; Hoffmann, Matthias C; Urazhdin, Sergei; Vavassori, Paolo; Bonetti, Stefano

2018-02-05

We demonstrate a silicon-based, single-layer anti-reflection coating that suppresses the reflectivity of metals at near-infrared frequencies, enabling optical probing of nano-scale structures embedded in highly reflective surroundings. Our design does not affect the interaction of terahertz radiation with metallic structures that can be used to achieve terahertz near-field enhancement. We have verified the functionality of the design by calculating and measuring the reflectivity of both infrared and terahertz radiation from a silicon/gold double layer as a function of the silicon thickness. We have also fabricated the unit cell of a terahertz meta-material, a dipole antenna comprising two 20-nm thick extended gold plates separated by a 2 μm gap, where the terahertz field is locally enhanced. We used the time-domain finite element method to demonstrate that such near-field enhancement is preserved in the presence of the anti-reflection coating. Finally, we performed magneto-optical Kerr effect measurements on a single 3-nm thick, 1-μm wide magnetic wire placed in the gap of such a dipole antenna. The wire only occupies 2% of the area probed by the laser beam, but its magneto-optical response can be clearly detected. Our design paves the way for ultrafast time-resolved studies, using table-top femtosecond near-infrared lasers, of dynamics in nano-structures driven by strong terahertz radiation.

Change In The Electronic Structure And Optical Absorption Of Cuprate Delafossites Via B-site Alloying

NASA Astrophysics Data System (ADS)

Beesley, Ramon; Panapitiya, Gihan; Lewis, James; Lewis Group Team

Delafossite oxides are a family of materials with the form ABO2 , where the A-site is a monovalent cation (Cu , Ag , Au) and the B-site is a trivalent cation (Ga , Al , In). Delafossites typically have a wide optical band gap, this band gap may be tuned by adding a second B-site element forming an AB(1- x) 1B(x)2O2 alloy. We investigate changes in the electronic structure of CuAlO2 , CuGaO2 , and CuInO2 when alloyed with CuFeO2 . Using the FIREBALL program to optimize the atomic structure, calculate the total and partial density of states, calculate the valence band edge for each alloy level, and investigate the clustering factor of the second B-site atom, it is found that alloying with Fe creates midgap states caused by Fe - O interactions. From the partial density of state, each type of atoms contribution to the change in the valence band edge can be seen. Observed changes to the materials include increased optical absorption in the visible range, and symmetry breaking because of the deformation in the crystal structure. The CuFeO2 alloying percentages range from 0-5%. We are synthesizing these alloys to experimentally verify the changes in the optical absorption spectra.

Review of an assortment of IR materials-devices technologies used for imaging in spectral bands ranging from the visible to very long wavelengths

NASA Astrophysics Data System (ADS)

DeWames, Roger E.

2016-05-01

In this paper we review the intrinsic and extrinsic technological properties of the incumbent technology, InP/In0.53Ga0.47As/InP, for imaging in the visible- short wavelength spectral band, InSb and HgCdTe for imaging in the mid-wavelength spectral band and HgCdTe for imaging in the long wavelength spectral band. These material systems are in use for a wide range of applications addressing compelling needs in night vision imaging, low light level astronomical applications and defense strategic satellite sensing. These materials systems are direct band gap energy semiconductors hence the internal quantum efficiency η, is near unity over a wide spectral band pass. A key system figure of merit of a shot noise limited detector technology is given by the equation (1+Jdark. /Jphoton), where Jdark is the dark current density and Jphoton ~qηΦ is the photocurrent density; Φ is the photon flux incident on the detector and q is the electronic charge. The capability to maintain this factor for a specific spectral band close to unity for low illumination conditions and low temperature onset of non-ideal dark current components, basically intrinsic diffusion limited performance all the way, is a marker of quality and versatility of a semiconductor detector technology. It also enables the highest temperature of operation for tactical illumination conditions. A purpose of the work reported in this paper is to explore the focal plane array data sets of photodiode detector technologies widely used to bench mark their fundamental and technology properties and identify paths for improvements.

Antimonene Oxides: Emerging Tunable Direct Bandgap Semiconductor and Novel Topological Insulator.

PubMed

Zhang, Shengli; Zhou, Wenhan; Ma, Yandong; Ji, Jianping; Cai, Bo; Yang, Shengyuan A; Zhu, Zhen; Chen, Zhongfang; Zeng, Haibo

2017-06-14

Highly stable antimonene, as the cousin of phosphorene from group-VA, has opened up exciting realms in the two-dimensional (2D) materials family. However, pristine antimonene is an indirect band gap semiconductor, which greatly restricts its applications for optoelectronics devices. Identifying suitable materials, both responsive to incident photons and efficient for carrier transfer, is urgently needed for ultrathin devices. Herein, by means of first-principles computations we found that it is rather feasible to realize a new class of 2D materials with a direct bandgap and high carrier mobility, namely antimonene oxides with different content of oxygen. Moreover, these tunable direct bandgaps cover a wide range from 0 to 2.28 eV, which are crucial for solar cell and photodetector applications. Especially, the antimonene oxide (18Sb-18O) is a 2D topological insulator with a sizable global bandgap of 177 meV, which has a nontrivial Z 2 topological invariant in the bulk and the topological states on the edge. Our findings not only introduce new vitality into 2D group-VA materials family and enrich available candidate materials in this field but also highlight the potential of these 2D semiconductors as appealing ultrathin materials for future flexible electronics and optoelectronics devices.

Effect of metal cation replacement on the electronic structure of metalorganic halide perovskites: Replacement of lead with alkaline-earth metals

NASA Astrophysics Data System (ADS)

Pazoki, Meysam; Jacobsson, T. Jesper; Hagfeldt, Anders; Boschloo, Gerrit; Edvinsson, Tomas

2016-04-01

Organic and inorganic lead halogen perovskites, and in particular, C H3N H3Pb I3 , have during the last years emerged as a class of highly efficient solar cell materials. Herein we introduce metalorganic halogen perovskite materials for energy-relevant applications based on alkaline-earth metals. Based on the classical notion of Goldschmidt's rules and quantum mechanical considerations, the three alkaline-earth metals, Ca, Sr, and Ba, are shown to be able to exchange lead in the perovskite structure. The three alkaline-earth perovskites, C H3N H3Ca I3,C H3N H3Sr I3 , and C H3N H3Ba I3 , as well as the reference compound, C H3N H3Pb I3 , are in this paper investigated with density functional theory (DFT) calculations, which predict these compounds to exist as stable perovskite materials, and their electronic properties are explored. A detailed analysis of the projected molecular orbital density of states and electronic band structure from DFT calculations were used for interpretation of the band-gap variations in these materials and for estimation of the effective masses of the electrons and holes. Neglecting spin-orbit effects, the band gap of MACa I3,MASr I3 , and MABa I3 were estimated to be 2.95, 3.6, and 3.3 eV, respectively, showing the relative change expected for metal cation exchange. The shifts in the conduction band (CB) edges for the alkaline-earth perovskites were quantified using scalar relativistic DFT calculations and tight-binding analysis, and were compared to the situation in the more extensively studied lead halide perovskite, C H3N H3Pb I3 , where the change in the work function of the metal is the single most important factor in tuning the CB edge and band gap. The results show that alkaline-earth-based organometallic perovskites will not work as an efficient light absorber in photovoltaic applications but instead could be applicable as charge-selective contact materials. The rather high CB edge and the wide band gap together with the large difference of the electron and hole effective masses make them good candidates for n -type selective layers in hot carrier injection solar cell devices together with some light absorber candidates. The fact that they have similar lattice constants as the lead perovskite and suitable positions of the valence band edges open up the possibility to use them also as thin epitaxial p -type hole selective contacts in combination with the lead halogen perovskite materials. This can lead to both charge selectivity as well as to superior crystal growth of lead perovskite with less contact stress, which is interesting for further investigations.

Study on growth of large area mercuric iodide polycrystalline film and its x-ray imaging

NASA Astrophysics Data System (ADS)

Xu, Gang; Guo, Yanfei; Xi, Zengzhe; Gu, Zhi; Zhang, Lan; Yu, Wentao; Ma, Xuming; Li, Bo

2014-11-01

Tetragonal mercuric iodide, as a group of wide band gap semiconductors, has been widely investigation during most of the last half-century, applied on room-temperature X-ray and gamma-ray spectrometers. Up to the present, Mercuric iodide (HgI2) is still thought to be one of the most outstanding vitality semiconductor materials because of its wide band gap, for which the device was required to be high resistivity, high atomic number, adequate mechanical strength, long carrier lifetimes and high mobility-lifetime produces. Now, HgI2 polycrystalline films are being developed as a new detector technology for digital x-ray imaging. In this research, HgI2 polycrystalline films with different surface areas of 1 and 36 cm2 were grown by vapor sublimation method within a self-design growth furnace. XRD, SEM and J-V analysis were used to characterize the properties of these as-grown films. The results of XRD show that the ratio of (001) / (hkl) on all as-grown films is amount to be 90% for the area of 1 cm2 films. Grain size of 1 cm2 films was measured to be 120-150 μm. Their electrical resistivity were also determined to be about 1011 Ω·cm operated at the bias voltage of ~100 V by I-V characteristic measurement. Utilizing the polycrystalline film with the area of 36 cm2 deposited on TFT, we then prepared the direct image detector after capsulation for non-corrosive steel screw imaging. The results indicated that profile of screw was distinctly exhibited in digital x-ray imaging systems.

Dynamic Pattern Formation in Electron-Beam-Induced Etching [Emergent formation of dynamic topographic patterns in electron beam induced etching

DOE PAGES

Martin, Aiden A.; Bahm, Alan; Bishop, James; ...

2015-12-15

Here, we report highly ordered topographic patterns that form on the surface of diamond, span multiple length scales, and have a symmetry controlled by the precursor gas species used in electron-beam-induced etching (EBIE). The pattern formation dynamics reveals an etch rate anisotropy and an electron energy transfer pathway that is overlooked by existing EBIE models. Therefore, we, modify established theory such that it explains our results and remains universally applicable to EBIE. Furthermore, the patterns can be exploited in controlled wetting, optical structuring, and other emerging applications that require nano- and microscale surface texturing of a wide band-gap material.

Conduction band edge effective mass of La-doped BaSnO{sub 3}

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

James Allen, S., E-mail: allen@itst.ucsb.edu; Law, Ka-Ming; Raghavan, Santosh

2016-06-20

BaSnO{sub 3} has attracted attention as a promising material for applications requiring wide band gap, high electron mobility semiconductors, and moreover possesses the same perovskite crystal structure as many functional oxides. A key parameter for these applications and for the interpretation of its properties is the conduction band effective mass. We measure the plasma frequency of La-doped BaSnO{sub 3} thin films by glancing incidence, parallel-polarized resonant reflectivity. Using the known optical dielectric constant and measured electron density, the resonant frequency determines the band edge electron mass to be 0.19 ± 0.01. The results allow for testing band structure calculations and transport models.

A Modular Approach to Integrating Biofuels Education into ChE Curriculum Part I--Learning Materials

ERIC Educational Resources Information Center

He, Q. Peter; Wang, Jin; Zhang, Rong; Johnson, Donald; Knight, Andrew; Polala, Ravali

2016-01-01

In view of potential demand for skilled engineers and competent researchers in the biofuels field, we have identified a significant gap between advanced biofuels research and undergraduate biofuels education in chemical engineering. To help bridge this gap, we created educational materials that systematically integrate biofuels technologies into…

Si-Ge-Sn alloys with 1.0 eV gap for CPV multijunction solar cells

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

Roucka, Radek, E-mail: radek@translucentinc.com; Clark, Andrew; Landini, Barbara

2015-09-28

Si-Ge-Sn ternary group IV alloys offer an alternative to currently used 1.0 eV gap materials utilized in multijunction solar cells. The advantage of Si-Ge-Sn is the ability to vary both the bandgap and lattice parameter independently. We present current development in fabrication of Si-Ge-Sn alloys with gaps in the 1.0 eV range. Produced material exhibits excellent structural properties, which allow for integration with existing III-V photovoltaic cell concepts. Time dependent room temperature photoluminescence data demonstrate that these materials have long carrier lifetimes. Absorption tunable by compositional changes is observed. As a prototype device set utilizing the 1 eV Si-Ge-Sn junction,more » single junction Si-Ge-Sn device and triple junction device with Si-Ge-Sn subcell have been fabricated. The resulting I-V and external quantum efficiency data show that the Si-Ge-Sn junction is fully functional and the performance is comparable to other 1.0 eV gap materials currently used.« less

A model for the energy band gap of GaSbxAs1-x and InSbxAs1-x in the whole composition range

NASA Astrophysics Data System (ADS)

Zhao, Chuan-Zhen; Ren, He-Yu; Wei, Tong; Wang, Sha-Sha; Wang, Jun

2018-04-01

The band gap evolutions of GaSbxAs1-x and InSbxAs1-x in the whole composition range are investigated. It is found that the band gap evolutions of GaSbxAs1-x and InSbxAs1-x are determined by two factors. One is the impurity-host interaction in the As-rich and Sb-rich composition ranges. The other is the intraband coupling within the conduction band and separately within the valence band in the moderate composition range. Based on the band gap evolutions of GaSbxAs1-x and InSbxAs1-x, a model is established. In addition, it is found that the impurity-host interaction is determined by not only the mismatches in size and electronegativity between the introduced atoms in the host material and the anions of the host material, but also the difference in electronegativity between the introduced atoms in the host material and the cations of the host material.

Bridging the Gap: Linking Simulation and Testing

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

Krajewski, Paul E.; Carsley, John; Stoudt, Mark R.

2012-09-01

The Materials Genome Initiative (MGI) which is a key enabler for the Advanced Manufacturing Partnership, announced in 2011 by U.S. President Barack Obama, was established to accelerate the development and deployment of advanced materials. The MGI is driven by the need to "bridge the gap" between (I) experimental results and computational analysis to enable the rapid development and validation of new mateirals, and (II) the processes required to convert these materials into useable goods.

MOVPE growth studies of Ga(NAsP)/(BGa)(AsP) multi quantum well heterostructures (MQWH) for the monolithic integration of laser structures on (001) Si-substrates

NASA Astrophysics Data System (ADS)

Ludewig, P.; Reinhard, S.; Jandieri, K.; Wegele, T.; Beyer, A.; Tapfer, L.; Volz, K.; Stolz, W.

2016-03-01

High-quality, pseudomorphically strained Ga(NAsP)/(BGa)(AsP)-multiple quantum well heterostructures (MQWH) have been deposited on exactly oriented (001) Si-substrate by metal organic vapour phase epitaxy (MOVPE) in a wide temperature range between 525 °C and 700 °C. The individual atomic incorporation efficiencies, growth rates as well as nanoscale material properties have been clarified by applying detailed high-resolution X-ray diffraction (HR-XRD), photoluminescence (PL) spectroscopy and high-angle annular dark field (HAADF) scanning transmission electron microscopy (STEM) studies. An almost constant N-incorporation efficiency is obtained for a wide growth temperature range from 550 °C up to 650 °C. The P-incorporation is steadily increasing with increasing growth temperature reaching values at high temperatures in excess of the applied gas phase ratio. While the lower interface from the binary GaP- to the quaternary Ga(NAsP)-material system is very sharp, the upper interface is significantly rougher with a roughness scale of ±0.43 nm in quantum well thickness variation at a growth temperature of 525 °C. This roughness scale increases steadily with increasing growth temperature. No indication of any phase separation effects is detected in the Ga(NAsP)-material system even at the highest growth temperature of 700 °C. The obtained experimental results are briefly discussed with respect to the anticipated metastable character of the novel dilute-nitride Ga(NAsP)-material system grown lattice-matched to (001) Si-substrate.

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.

Electrically controlled band gap and topological phase transition in two-dimensional multilayer germanane

NASA Astrophysics Data System (ADS)

Qi, Jingshan; Li, Xiao; Qian, Xiaofeng

2016-06-01

Electrically controlled band gap and topological electronic states are important for the next-generation topological quantum devices. In this letter, we study the electric field control of band gap and topological phase transitions in multilayer germanane. We find that although the monolayer and multilayer germananes are normal insulators, a vertical electric field can significantly reduce the band gap of multilayer germananes owing to the giant Stark effect. The decrease of band gap eventually leads to band inversion, transforming them into topological insulators with nontrivial Z2 invariant. The electrically controlled topological phase transition in multilayer germananes provides a potential route to manipulate topologically protected edge states and design topological quantum devices. This strategy should be generally applicable to a broad range of materials, including other two-dimensional materials and ultrathin films with controlled growth.

Bi-directional evolutionary optimization for photonic band gap structures

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

Meng, Fei; School of Civil Engineering, Central South University, Changsha 410075; Huang, Xiaodong, E-mail: huang.xiaodong@rmit.edu.au

2015-12-01

Toward an efficient and easy-implement optimization for photonic band gap structures, this paper extends the bi-directional evolutionary structural optimization (BESO) method for maximizing photonic band gaps. Photonic crystals are assumed to be periodically composed of two dielectric materials with the different permittivity. Based on the finite element analysis and sensitivity analysis, BESO starts from a simple initial design without any band gap and gradually re-distributes dielectric materials within the unit cell so that the resulting photonic crystal possesses a maximum band gap between two specified adjacent bands. Numerical examples demonstrated the proposed optimization algorithm can successfully obtain the band gapsmore » from the first to the tenth band for both transverse magnetic and electric polarizations. Some optimized photonic crystals exhibit novel patterns markedly different from traditional designs of photonic crystals.« less

The Vector Calculus Gap: Mathematics (Does Not Equal) Physics.

ERIC Educational Resources Information Center

Dray, Tevian; Manogue, Corinne A.

1999-01-01

Discusses some of the differences between the ways mathematicians and physicists view vector calculus and the gap between the way this material is traditionally taught by mathematicians and the way physicists use it. Suggests some ways to narrow the gap. (Author/ASK)

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.

Comparative study of INPIStron and spark gap

NASA Technical Reports Server (NTRS)

Han, Kwang S.; Lee, Ja H.

1993-01-01

An inverse pinch plasma switch, INPIStron, was studied in comparison to a conventional spark gap. The INPIStron is under development for high power switching applications. The INPIStron has an inverse pinch dynamics, opposed to Z-pinch dynamics in the spark gap. The electrical, plasma dynamics and radiative properties of the closing plasmas have been studied. Recently the high-voltage pulse transfer capabilities or both the INPIStron and the spark gap were also compared. The INPIStron with a low impedance Z = 9 ohms transfers 87 percent of an input pulse with a halfwidth of 2 mu s. For the same input pulse the spark gap of Z = 100 ohms transfers 68 percent. Fast framing and streak photography, taken with an TRW image converter camera, was used to observe the discharge uniformity and closing plasma speed in both switches. In order to assess the effects of closing plasmas on erosion of electrode material, emission spectra of two switches were studied with a spectrometer-optical multi channel analyzer (OMA) system. The typical emission spectra of the closing plasmas in the INPIStron and the spark gap showed that there were comparatively weak carbon line emission in 658.7 nm and copper (electrode material) line emissions in the INPIStron, indicating low erosion of materials in the INPIStron.

Temperature dependence of the A, B, and C excitons in ZnO over 5-400 K: A modulated reflectivity study.

NASA Astrophysics Data System (ADS)

Tsoi, S.; Cardona, M.; Lauck, R.; Alawadhi, H.; Lu, X.; Grimsditch, M.; Ramdas, A. K.

2005-03-01

Optical properties of ZnO, a wide gap semiconductor with wurtzite structure, have generated renewed interest in the material in the context of opto-electronic phenomena and applications. The A, B, and C excitons of ZnO, arising from the combined effects of crystal field and spin-orbit splittings of the valence band, are investigated in the temperature range 5- 400 K, exploiting electro-, photo-, and wavelength-modulated reflectivity. The specimens studied have natural isotopic composition. The temperature dependence of the A, B, and C excitonic band gaps, fitted with a two harmonic oscillator modelootnotetextM. Cardona, Phys. Status. Solidi b 220, 5 (2000); R. Pä'ssler, J. Appl. Phys. 89, 6235 (2001) following Manj'on et al.ootnotetextF. J. Manj'on et al., Solid State Commun. 128, 35 (2003), yields the magnitudes of the zero-point renormalizations 262 meV (A), 227 meV (B), and 249 meV (C), respectively. Isotopically controlled ZnO is currently being investigated to determine the isotopic mass dependence of the zero-point renormalizations.

Long term performance studies of large oil-free bakelite resistive plate chamber

NASA Astrophysics Data System (ADS)

Ganai, R.; Roy, A.; Shiroya, M. K.; Agarwal, K.; Ahammed, Z.; Choudhury, S.; Chattopadhyay, S.

2016-09-01

Several high energy physics and neutrino physics experiments worldwide require large-size RPCs to cover wide acceptances. The muon tracking systems in the Iron calorimeter (ICAL) experiment in the India based Neutrino Observatory (INO), India and the near detector in Deep Underground Neutrino Experiment (DUNE) at Fermilab are two such examples. A single gap bakelite RPC of dimension 240 cm × 120 cm, with gas gap of 0.2 cm, has been built and tested at Variable Energy Cyclotron Centre, Kolkata, using indigenous materials procured from the local market. No additional lubricant, like oil has been used on the electrode surfaces for smoothening. The chamber is in operation for > 365 days. We have tested the chamber for its long term operation. The leakage current, bulk resistivity, efficiency, noise rate and time resolution of the chamber have been found to be quite stable during the testing peroid. It has shown an efficiency > 95% with an average time resolution of ~ 0.83 ns at the point of measurement at ~ 8700 V throughout the testing period. Details of the long term performance of the chamber have been discussed.

Band-gap tuning and optical response of two-dimensional SixC1 -x : A first-principles real-space study of disordered two-dimensional materials

NASA Astrophysics Data System (ADS)

Sadhukhan, Banasree; Singh, Prashant; Nayak, Arabinda; Datta, Sujoy; Johnson, Duane D.; Mookerjee, Abhijit

2017-08-01

We present a real-space formulation for calculating the electronic structure and optical conductivity of random alloys based on Kubo-Greenwood formalism interfaced with augmented space recursion technique [Mookerjee, J. Phys. C 6, 1340 (1973), 10.1088/0022-3719/6/8/003] formulated with the tight-binding linear muffin-tin orbital basis with the van Leeuwen-Baerends corrected exchange potential [Singh, Harbola, Hemanadhan, Mookerjee, and Johnson, Phys. Rev. B 93, 085204 (2016), 10.1103/PhysRevB.93.085204]. This approach has been used to quantitatively analyze the effect of chemical disorder on the configuration averaged electronic properties and optical response of two-dimensional honeycomb siliphene SixC1 -x beyond the usual Dirac-cone approximation. We predicted the quantitative effect of disorder on both the electronic structure and optical response over a wide energy range, and the results are discussed in the light of the available experimental and other theoretical data. Our proposed formalism may open up a facile way for planned band-gap engineering in optoelectronic applications.

Electronic properties of epitaxial silicene: a LT-STM/STS study

NASA Astrophysics Data System (ADS)

Fleurence, Antoine; Lee, Chi-Cheng; Ozaki, Taisuke; Yamada-Takamura, Yukiko; Yoshida, Yasuo; Hasegawa, Yukio

2013-03-01

The astonishing properties of silicene, the Si-counterpart of graphene, together with pioneering experimental observations, triggered in the very recent years, an exponentially increasing interest for this atom-thick material, both at fundamental level and for applications in high-speed electronic devices. We demonstrated, that the spontaneous segregation of silicon on (0001) surface of zirconium diboride (ZrB2) thin films epitaxied on Si(111) wafers gives rise to a wide-scale uniform two-dimensional silicene sheet. The silicene nature of the honeycomb structure imaged by scanning tunneling microscopy is evidenced by the observation of gap-opened π-electronic bands. The band gap opening is primarily due the specifically imprinted buckling. Here, we present the results of a low-temperature scanning tunneling spectroscopy investigation, which evidences the n-doped nature of silicene. The mapping of the local density of states, together with density functional theory give precious insights into the microscopic origin of the electronic bands of silicene. In particular, it shows the correlation between the degree of sp2 hybridization of different Si atoms in the internal structure and the character of the electronic bands.

Optical and electrical properties of CuMO2 transparent p-type conductors

NASA Astrophysics Data System (ADS)

Draeseke, A. D.; Jayaraj, M. K.; Ulbrich, T.; Kroupp, M.; Tate, J.; Nagarajan, R.; Oblezov, A.; Sleight, A. W.

2001-03-01

Wide band gap oxides of the type CuMO2 with the delafossite structure are p-type conductors and many of them are transparent. Films of these p-type oxides have been grown by sputtering and thermal evaporation, and characterized electrically and optically. We present transport and optical transmission measurements for CuY_1-xCa_xO_2, CuScO_2+x and other similar materials. Conductivities are in the range 1 200 S/cm and depend on details of film preparation. The carriers are p-type as determined by thermopower measurements, and typical Seebeck coefficients are several hundred µV/K. Optical transparency varies considerably, but is about 40% at 550 nm for the highest conductivity films. Excellent transparency can be achieved at the expense of conductivity, and optimization is being studied. Band gaps derived from optical transmission are larger than 3.1 eV. Prototype all-oxide pn diodes have been fabricated. This work was partially supported by the NSF under DMR-0071727 and by the Research Corporation under RA0291.

A consumption value-gap analysis for sustainable consumption.

PubMed

Biswas, Aindrila

2017-03-01

Recent studies on consumption behavior have depicted environmental apprehension resulting from across wide consumer segments. However, this has not been widely reflected upon the growth in the market shares for green or environment-friendly products mostly because gaps exist between consumers' expectations and perceptions for those products. Previous studies have highlighted the impact of perceived value on potential demand, consumer satisfaction and behavioral intentions. The necessity to understand the effects of gaps in expected and perceived values on consumers' behavioral intention and potential demand for green products cannot be undermined as it shapes the consumers' inclination to repeated purchase and consumption and thus foster potential market demand. Pertaining to this reason, the study aims to adopt a consumption value-gap model based on the theory of consumption values to assess their impact on sustainable consumption behavior and market demand of green products. Consumption value refers to the level of fulfillment of consumer needs by assessment of net utility derived after effective comparison between the benefits (financial or emotional) and the gives (money, time, or energy). The larger the gaps the higher will be the adversarial impact on behavioral intentions. A structural equation modeling was applied to assess data collected through questionnaire survey. The results indicate that functional value-gap and environmental value-gap has the most adversarial impact on sustainable consumption behavior and market demand for green products.

Level-dependent changes in detection of temporal gaps in noise markers by adults with normal and impaired hearing

PubMed Central

Horwitz, Amy R.; Ahlstrom, Jayne B.; Dubno, Judy R.

2011-01-01

Compression in the basilar-membrane input–output response flattens the temporal envelope of a fluctuating signal when more gain is applied to lower level than higher level temporal components. As a result, level-dependent changes in gap detection for signals with different depths of envelope fluctuation and for subjects with normal and impaired hearing may reveal effects of compression. To test these assumptions, gap detection with and without a broadband noise was measured with 1 000-Hz-wide (flatter) and 50-Hz-wide (fluctuating) noise markers as a function of marker level. As marker level increased, background level also increased, maintaining a fixed acoustic signal-to-noise ratio (SNR) to minimize sensation-level effects on gap detection. Significant level-dependent changes in gap detection were observed, consistent with effects of cochlear compression. For the flatter marker, gap detection that declines with increases in level up to mid levels and improves with further increases in level may be explained by an effective flattening of the temporal envelope at mid levels, where compression effects are expected to be strongest. A flatter effective temporal envelope corresponds to a reduced effective SNR. The effects of a reduction in compression (resulting in larger effective SNRs) may contribute to better-than-normal gap detection observed for some hearing-impaired listeners. PMID:22087921

The Gap between Educators and Professional Journalists.

ERIC Educational Resources Information Center

Dickson, Tom; Brandon, Wanda

2000-01-01

Surveys print and broadcast journalism educators and professionals. Finds a gap, though not a particularly wide one, between the professional journalists and journalism educators concerning courses journalism programs should emphasize, important competencies for journalism students, mid-level professional training, the importance of various…

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.

Uncertainty relations and topological-band insulator transitions in 2D gapped Dirac materials

NASA Astrophysics Data System (ADS)

Romera, E.; Calixto, M.

2015-05-01

Uncertainty relations are studied for a characterization of topological-band insulator transitions in 2D gapped Dirac materials isostructural with graphene. We show that the relative or Kullback-Leibler entropy in position and momentum spaces, and the standard variance-based uncertainty relation give sharp signatures of topological phase transitions in these systems.

Imaging Dirac-mass disorder from magnetic dopant atoms in the ferromagnetic topological insulator Crx(Bi0.1Sb0.9)2-xTe3

PubMed Central

Lee, Inhee; Kim, Chung Koo; Lee, Jinho; Billinge, Simon J. L.; Zhong, Ruidan; Schneeloch, John A.; Liu, Tiansheng; Valla, Tonica; Tranquada, John M.; Gu, Genda; Davis, J. C. Séamus

2015-01-01

To achieve and use the most exotic electronic phenomena predicted for the surface states of 3D topological insulators (TIs), it is necessary to open a “Dirac-mass gap” in their spectrum by breaking time-reversal symmetry. Use of magnetic dopant atoms to generate a ferromagnetic state is the most widely applied approach. However, it is unknown how the spatial arrangements of the magnetic dopant atoms influence the Dirac-mass gap at the atomic scale or, conversely, whether the ferromagnetic interactions between dopant atoms are influenced by the topological surface states. Here we image the locations of the magnetic (Cr) dopant atoms in the ferromagnetic TI Cr0.08(Bi0.1Sb0.9)1.92Te3. Simultaneous visualization of the Dirac-mass gap Δ(r) reveals its intense disorder, which we demonstrate is directly related to fluctuations in n(r), the Cr atom areal density in the termination layer. We find the relationship of surface-state Fermi wavevectors to the anisotropic structure of Δ(r) not inconsistent with predictions for surface ferromagnetism mediated by those states. Moreover, despite the intense Dirac-mass disorder, the anticipated relationship Δ(r)∝n(r) is confirmed throughout and exhibits an electron–dopant interaction energy J* = 145 meV·nm2. These observations reveal how magnetic dopant atoms actually generate the TI mass gap locally and that, to achieve the novel physics expected of time-reversal symmetry breaking TI materials, control of the resulting Dirac-mass gap disorder will be essential. PMID:25605947

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

Fernando, Amendra; Weerawardene, K. L. Dimuthu M.; Karimova, Natalia V.

Here, metal, metal oxide, and metal chalcogenide materials have a wide variety of applications. For example, many metal clusters and nanoparticles are used as catalysts for reactions varying from the oxidation of carbon monoxide to the reduction of protons to hydrogen gas. Noble metal nanoparticles have unique optical properties such as a surface plasmon resonance for large nanoparticles that yield applications in sensing and photonics. In addition, a number of transition metal clusters are magnetic. Metal oxide clusters and surfaces are commonly used as catalysts for reactions such as water splitting. Both metal oxide and metal chalcogenide materials can bemore » semiconducting, which leads to applications in sensors, electronics, and solar cells. Many researchers have been interested in studying nanoparticles and/or small clusters of these materials. Some of the system sizes under investigation have been experimentally synthesized, which enables direct theory–experiment comparison. Other clusters that have been examined theoretically are of interest as models of larger systems or surfaces. Often, the size-dependence of their properties such as their HOMO–LUMO gap, magnetic properties, optical properties, etc., is of interest.« less

Towards All-Inorganic Transport Layers for Wide-Band-Gap Formamidinium Lead Bromide-Based Planar Photovoltaics

DOE PAGES

Subbiah, Anand S.; Mahuli, Neha; Agarwal, Sumanshu; ...

2017-07-21

Hybrid perovskite photovoltaic devices heavily rely on the use of organic (rather than inorganic) charge-transport layers on top of a perovskite absorber layer because of difficulties in depositing inorganic materials on top of these fragile absorber layers. However, in comparison to the unstable and expensive organic transport materials, inorganic charge-transport layers provide improved charge transport and stability to the device architecture. Here, we report photovoltaic devices using all-inorganic transport layers in a planar p-i-n junction device configuration using formamidinium lead tribromide (FAPbBr 3) as an absorber. Efficient planar devices are obtained through atomic layer deposition of nickel oxide and sputteredmore » zinc oxide as hole- and electron-transport materials, respectively. Using only inorganic charge-transport layers resulted in planar FAPbBr 3 devices with a power conversion efficiency of 6.75% at an open-circuit voltage of 1.23 V. In conclusion, the transition of planar FAPbBr 3 devices making from all-organic towards all-inorganic charge-transport layers is studied in detail.« less

Towards All-Inorganic Transport Layers for Wide-Band-Gap Formamidinium Lead Bromide-Based Planar Photovoltaics

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

Subbiah, Anand S.; Mahuli, Neha; Agarwal, Sumanshu

Hybrid perovskite photovoltaic devices heavily rely on the use of organic (rather than inorganic) charge-transport layers on top of a perovskite absorber layer because of difficulties in depositing inorganic materials on top of these fragile absorber layers. However, in comparison to the unstable and expensive organic transport materials, inorganic charge-transport layers provide improved charge transport and stability to the device architecture. Here, we report photovoltaic devices using all-inorganic transport layers in a planar p-i-n junction device configuration using formamidinium lead tribromide (FAPbBr 3) as an absorber. Efficient planar devices are obtained through atomic layer deposition of nickel oxide and sputteredmore » zinc oxide as hole- and electron-transport materials, respectively. Using only inorganic charge-transport layers resulted in planar FAPbBr 3 devices with a power conversion efficiency of 6.75% at an open-circuit voltage of 1.23 V. In conclusion, the transition of planar FAPbBr 3 devices making from all-organic towards all-inorganic charge-transport layers is studied in detail.« less

Structural simplicity as a restraint on the structure of amorphous silicon

NASA Astrophysics Data System (ADS)

Cliffe, Matthew J.; Bartók, Albert P.; Kerber, Rachel N.; Grey, Clare P.; Csányi, Gábor; Goodwin, Andrew L.

2017-06-01

Understanding the structural origins of the properties of amorphous materials remains one of the most important challenges in structural science. In this study, we demonstrate that local "structural simplicity", embodied by the degree to which atomic environments within a material are similar to each other, is a powerful concept for rationalizing the structure of amorphous silicon (a -Si) a canonical amorphous material. We show, by restraining a reverse Monte Carlo refinement against pair distribution function (PDF) data to be simpler, that the simplest model consistent with the PDF is a continuous random network (CRN). A further effect of producing a simple model of a -Si is the generation of a (pseudo)gap in the electronic density of states, suggesting that structural homogeneity drives electronic homogeneity. That this method produces models of a -Si that approach the state-of-the-art without the need for chemically specific restraints (beyond the assumption of homogeneity) suggests that simplicity-based refinement approaches may allow experiment-driven structural modeling techniques to be developed for the wide variety of amorphous semiconductors with strong local order.

Ferroelectric polarization effect on surface chemistry and photo-catalytic activity: A review

NASA Astrophysics Data System (ADS)

Khan, M. A.; Nadeem, M. A.; Idriss, H.

2016-03-01

The current efficiency of various photocatalytic processes is limited by the recombination of photogenerated electron-hole pairs in the photocatalyst as well as the back-reaction of intermediate species. This review concentrates on the use of ferroelectric polarization to mitigate electron-hole recombination and back-reactions and therefore improve photochemical reactivity. Ferroelectric materials are considered as wide band gap polarizable semiconductors. Depending on the surface polarization, different regions of the surface experience different extents of band bending and promote different carriers to move to spatially different locations. This can lead to some interesting interactions at the surface such as spatially selective adsorption and surface redox reactions. This introductory review covers the fundamental properties of ferroelectric materials, effect of an internal electric field/polarization on charge carrier separation, effect of the polarization on the surface photochemistry and reviews the work done on the use of these ferroelectric materials for photocatalytic applications such as dye degradation and water splitting. The manipulation of photogenerated charge carriers through an internal electric field/surface polarization is a promising strategy for the design of improved photocatalysts.

Absorbable magnesium-based stent: physiological factors to consider for in vitro degradation assessments

PubMed Central

Wang, Juan; Smith, Christopher E.; Sankar, Jagannathan; Yun, Yeoheung; Huang, Nan

2015-01-01

Absorbable metals have been widely tested in various in vitro settings using cells to evaluate their possible suitability as an implant material. However, there exists a gap between in vivo and in vitro test results for absorbable materials. A lot of traditional in vitro assessments for permanent materials are no longer applicable to absorbable metallic implants. A key step is to identify and test the relevant microenvironment and parameters in test systems, which should be adapted according to the specific application. New test methods are necessary to reduce the difference between in vivo and in vitro test results and provide more accurate information to better understand absorbable metallic implants. In this investigative review, we strive to summarize the latest test methods for characterizing absorbable magnesium-based stent for bioabsorption/biodegradation behavior in the mimicking vascular environments. Also, this article comprehensively discusses the direction of test standardization for absorbable stents to paint a more accurate picture of the in vivo condition around implants to determine the most important parameters and their dynamic interactions. PMID:26816631

Proceedings of the symposium on Nuclear Radiation Detection Materials

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

Perry, D.L.; Burger, A.; Franks, L.

2008-07-01

This symposium provides a venue for the presentation of the latest results and discussion of radiation detection materials from both experimental and theoretical standpoints. As advances are made in this area of materials, additional experimental and theoretical approaches are used to both guide the growth of materials and to characterize the materials that have a wide array of applications for detecting different types of radiation. The types of detector materials for semiconductors and scintillators include a variety of molecular compounds such as lanthanum halides (LaX{sub 3}), zinc oxide (ZnO), lead iodide (PbI{sub 2}), cadmium telluride (CdTe), mercuric iodide (HgI{sub 2}),more » thallium bromide (TlBr), as well as others, such as cadmium zinc telluride (CZT). An additional class of scintillators includes those based on organic compounds and glasses. Ideally, desired materials used for radiation detection have attributes such as appropriate-range band-gaps, high atomic numbers of the central element, high densities, performance at room temperature, and strong mechanical properties, and are low cost in terms of their production. There are significant gaps in the knowledge related to these materials that are very important in making radiation detector materials that are higher quality in terms of their reproducible purity, homogeneity, and mechanical integrity. The topics that are the focal point of this symposium address these issues so that much better detectors may be made in the future. Topics cover the following areas: - Material growth: on-going developments regarding cadmium telluride (CdTe), cadmium zinc telluride (CZT), mercuric iodide (HgI{sub 2}), cadmium manganese telluride (CMT), LaX{sub 3}, and all other detector materials; new materials with potential for radiation detection (II-VI, III-VI, III-VII compounds, neutron detectors, nano-materials, and ceramic scintillators); purification techniques; and growth methods; - Characterization: experimental results; methodologies; defect structure; surface and bulk effects; and interfacial phenomena (contacting, contact adhesion, crystallographic polarity, Schottky barrier, and surface passivation); - Physical and mechanical properties: electric charge compensation mechanisms, charge collection, and thermal transport; hardness; and plasticity; - New and innovative characterization techniques: optical spectroscopy; microscopy (SEM, TEM, STM, AFM, etc.); synchrotron mapping and X-ray diffraction; rocking curves; and spectroscopy (IR, Raman, NMR, XPS, Auger, and other applicable approaches); - Theoretical studies: bandgap calculations; mobility calculations; scintillator material physics; thermal modeling; crystal growth; processes in material matrices; and processes in amorphous and crystalline matrices.« less

Pulsed laser deposited BexZn1-xO1-ySy quaternary alloy films: structure, composition, and band gap bowing

NASA Astrophysics Data System (ADS)

Zhang, Wuzhong; Xu, Maji; Zhang, Mi; Cheng, Hailing; Li, Mingkai; Zhang, Qingfeng; Lu, Yinmei; Chen, Jingwen; Chen, Changqing; He, Yunbin

2018-03-01

In this work, c-axis preferentially oriented BexZn1-xO1-ySy (BeZnOS) quaternary alloy films were prepared successfully on c-plane sapphire by pulsed laser deposition for the first time. By appropriate adjustment of O2 pressure during the deposition, the grown films exhibited a single-phase hexagonal structure and good crystalline quality. The solid solubility of S in BexZn1-xO1-ySy quaternary alloy was significantly expanded (y ≤ 0.17 or y ≥ 0.35) as a result of simultaneous substitution of cation Zn2+ by smaller Be2+ and anion O2- by bigger S2-. Besides, due to the introduction of BeO with a wide band gap, BeZnOS quaternary films exhibited wider band gaps than the ternary ZnOS films with similar S contents. As the O2 pressure increased from 0.05 Pa to 6 Pa, the band gap of BeZnOS displayed an interesting bowing behavior. The variation range of the band gap was between 3.55 eV and 3.10 eV. The BeZnOS films with a wide band gap show potential applications in fabricating optoelectronic devices such as UV-detectors.

Conduction band position tuning and Ga-doping in (Cd,Zn)S alloy thin films

DOE PAGES

Baranowski, Lauryn L.; Christensen, Steven; Welch, Adam W.; ...

2017-02-13

In recent years, the number of novel photovoltaic absorber materials under exploration has rapidly increased. However, to reap the most benefit from these new absorbers, alternative device structures and components must also be considered. In particular, the choice of a heterojunction partner, or contact layer, is critical to device optimization. In this work, we explore alternative n-type contact layer candidates that could be widely applicable to a variety of new absorbers. We use theory to calculate the band edge tuning provided by a variety of II-VI alloy systems, and select the (Cd,Zn)S system as one that affords a wide rangemore » of conduction band tuning. The synthesis of (Cd,Zn)S alloys is explored using atomic layer deposition, which afforded precise compositional control and produced crystalline thin films. The predicted tuning of the band gap and conduction band minimum is confirmed through X-ray photoelectron spectroscopy and optical absorption measurements. In addition, we investigated Ga-doping in Cd 0.6Zn 0.4S films to decrease their series resistance when used as contact layers in photovoltaic devices. In conclusion, this study provides a framework for exploring and optimizing alternative contact layer materials, which will prove critical to the success of new PV absorbers.« less

Recent Developments in Quantum-Well Infrared Photodetectors

NASA Technical Reports Server (NTRS)

Gunapala, S. D.; Bandara, K. M. S. V.

1995-01-01

Intrinsic infrared (IR) detectors in the long wavelength range (8-20 Am) are based on an optically excited interband transition, which promotes an electron across the band gap (E(sub g)) from the valence band to the conduction band as shown. These photoelectrons can be collected efficiently, thereby producing a photocurrent in the external circuit. Since the incoming photon has to promote an electron from the valence band to the conduction band, the energy of the photon (h(sub upsilon)) must be higher than the E(sub g) of the photosensitive material. Therefore, the spectral response of the detectors can be controlled by controlling the E(sub g) of the photosensitive material. Examples for such materials are Hg(1-x), Cd(x), Te, and Pb(1-x), Sn(x), Te, in which the energy gap can be controlled by varying x. This means detection of very-long-wavelength IR radiation up to 20 microns requires small band gaps down to 62 meV. It is well known that these low band gap materials, characterized by weak bonding and low melting points, are more difficult to grow and process than large-band gap semiconductors such as GaAs. These difficulties motivate the exploration of utilizing the intersub-band transitions in multiquantum well (MQW) structures made of more refractory large-band gap semiconductors. The idea of using MQW structures to detect IR radiation can be explained by using the basic principles of quantum mechanics. The quantum well is equivalent to the well-known particle in a box problem in quantum mechanics, which can be solved by the time independent Schroudiner equation.

Influence of complex impurity centres on radiation damage in wide-gap metal oxides

NASA Astrophysics Data System (ADS)

Lushchik, A.; Lushchik, Ch.; Popov, A. I.; Schwartz, K.; Shablonin, E.; Vasil'chenko, E.

2016-05-01

Different mechanisms of radiation damage of wide-gap metal oxides as well as a dual influence of impurity ions on the efficiency of radiation damage have been considered on the example of binary ionic MgO and complex ionic-covalent Lu3Al5O12 single crystals. Particular emphasis has been placed on irradiation with ∼2 GeV heavy ions (197Au, 209Bi, 238U, fluence of 1012 ions/cm2) providing extremely high density of electronic excitations within ion tracks. Besides knock-out mechanism for Frenkel pair formation, the additional mechanism through the collapse of mobile discrete breathers at certain lattice places (e.g., complex impurity centres) leads to the creation of complex defects that involve a large number of host atoms. The experimental manifestations of the radiation creation of intrinsic and impurity antisite defects (Lu|Al or Ce|Al - a heavy ion in a wrong cation site) have been detected in LuAG and LuAG:Ce3+ single crystals. Light doping of LuAG causes a small enhancement of radiation resistance, while pair impurity centres (for instance, Ce|Lu-Ce|Al or Cr3+-Cr3+ in MgO) are formed with a rise of impurity concentration. These complex impurity centres as well as radiation-induced intrinsic antisite defects (Lu|Al strongly interacting with Lu in a regular site) tentatively serve as the places for breathers collapse, thus decreasing the material resistance against dense irradiation.

4-Alkyl-3,5-difluorophenyl-Substituted Benzodithiophene-Based Wide Band Gap Polymers for High-Efficiency Polymer Solar Cells.

PubMed

Li, Guangwu; Gong, Xue; Zhang, Jicheng; Liu, Yahui; Feng, Shiyu; Li, Cuihong; Bo, Zhishan

2016-02-17

Two novel polymers PTFBDT-BZS and PTFBDT-BZO with 4-alkyl-3,5-difluorophenyl substituted benzodithiophene as the donor unit, benzothiadiazole or benzooxadiazole as the acceptor unit, and thiophene as the spacer have been synthesized and used as donor materials for polymer solar cells (PSCs). These two polymers exhibited wide optical band gaps of about 1.8 eV. PSCs with the blend of PTFBDT-BZS:PC71BM (1:2, by weight) as the active layer fabricated without using any processing additive and any postannealing treatment showed power conversion efficiency (PCE) of 8.24% with an open circuit voltage (Voc) of 0.89 V, a short circuit current (Jsc) of 12.67 mA/cm(2), and a fill factor (FF) of 0.73 under AM 1.5G illumination, indicating that PTFBDT-BZS is a very promising donor polymer for PSCs. The blend of PTFBDT-BZO:PC71BM showed a lower PCE of 5.67% with a Voc of 0.96 V, a Jsc of 9.24 mA/cm(2), and an FF of 0.64. One reason for the lower PCE is probably due to that PTFBDT-BZO has a smaller LUMO offset with PC71BM, which cannot provide enough driving force for charge separation. And another reason is probably due to that PTFBDT-BZO has a lower hole mobility in comparison with PTFBDT-BZS.

Dipole-allowed direct band gap silicon superlattices

PubMed Central

Oh, Young Jun; Lee, In-Ho; Kim, Sunghyun; Lee, Jooyoung; Chang, Kee Joo

2015-01-01

Silicon is the most popular material used in electronic devices. However, its poor optical properties owing to its indirect band gap nature limit its usage in optoelectronic devices. Here we present the discovery of super-stable pure-silicon superlattice structures that can serve as promising materials for solar cell applications and can lead to the realization of pure Si-based optoelectronic devices. The structures are almost identical to that of bulk Si except that defective layers are intercalated in the diamond lattice. The superlattices exhibit dipole-allowed direct band gaps as well as indirect band gaps, providing ideal conditions for the investigation of a direct-to-indirect band gap transition. The fact that almost all structural portions of the superlattices originate from bulk Si warrants their stability and good lattice matching with bulk Si. Through first-principles molecular dynamics simulations, we confirmed their thermal stability and propose a possible method to synthesize the defective layer through wafer bonding. PMID:26656482

Electrically controlled band gap and topological phase transition in two-dimensional multilayer germanane

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

Qi, Jingshan, E-mail: qijingshan@jsnu.edu.cn, E-mail: feng@tamu.edu; Li, Xiao; Qian, Xiaofeng, E-mail: qijingshan@jsnu.edu.cn, E-mail: feng@tamu.edu

2016-06-20

Electrically controlled band gap and topological electronic states are important for the next-generation topological quantum devices. In this letter, we study the electric field control of band gap and topological phase transitions in multilayer germanane. We find that although the monolayer and multilayer germananes are normal insulators, a vertical electric field can significantly reduce the band gap of multilayer germananes owing to the giant Stark effect. The decrease of band gap eventually leads to band inversion, transforming them into topological insulators with nontrivial Z{sub 2} invariant. The electrically controlled topological phase transition in multilayer germananes provides a potential route tomore » manipulate topologically protected edge states and design topological quantum devices. This strategy should be generally applicable to a broad range of materials, including other two-dimensional materials and ultrathin films with controlled growth.« less

Thermally Strained Band Gap Engineering of Transition-Metal Dichalcogenide Bilayers with Enhanced Light-Matter Interaction toward Excellent Photodetectors.

PubMed

Wang, Sheng-Wen; Medina, Henry; Hong, Kuo-Bin; Wu, Chun-Chia; Qu, Yindong; Manikandan, Arumugam; Su, Teng-Yu; Lee, Po-Tsung; Huang, Zhi-Quan; Wang, Zhiming; Chuang, Feng-Chuan; Kuo, Hao-Chung; Chueh, Yu-Lun

2017-09-26

Integration of strain engineering of two-dimensional (2D) materials in order to enhance device performance is still a challenge. Here, we successfully demonstrated the thermally strained band gap engineering of transition-metal dichalcogenide bilayers by different thermal expansion coefficients between 2D materials and patterned sapphire structures, where MoS 2 bilayers were chosen as the demonstrated materials. In particular, a blue shift in the band gap of the MoS 2 bilayers can be tunable, displaying an extraordinary capability to drive electrons toward the electrode under the smaller driven bias, and the results were confirmed by simulation. A model to explain the thermal strain in the MoS 2 bilayers during the synthesis was proposed, which enables us to precisely predict the band gap-shifted behaviors on patterned sapphire structures with different angles. Furthermore, photodetectors with enhancement of 286% and 897% based on the strained MoS 2 on cone- and pyramid-patterned sapphire substrates were demonstrated, respectively.

Second-harmonic generation at angular incidence in a negative-positive index photonic band-gap structure.

PubMed

D'Aguanno, Giuseppe; Mattiucci, Nadia; Scalora, Michael; Bloemer, Mark J

2006-08-01

In the spectral region where the refractive index of the negative index material is approximately zero, at oblique incidence, the linear transmission of a finite structure composed of alternating layers of negative and positive index materials manifests the formation of a new type of band gap with exceptionally narrow band-edge resonances. In particular, for TM-polarized (transverse magnetic) incident waves, field values that can be achieved at the band edge may be much higher compared to field values achievable in standard photonic band-gap structures. We exploit the unique properties of these band-edge resonances for applications to nonlinear frequency conversion, second-harmonic generation, in particular. The simultaneous availability of high field localization and phase matching conditions may be exploited to achieve second-harmonic conversion efficiencies far better than those achievable in conventional photonic band-gap structures. Moreover, we study the role played by absorption within the negative index material, and find that the process remains efficient even for relatively high values of the absorption coefficient.

Physical properties of a resin system for filling the inter-space in the ITER TF coil casing

NASA Astrophysics Data System (ADS)

Evans, D.; Baynahm, E.; Canfer, S.; Foussat, A.

2014-01-01

Each of the eighteen ITER Toroidal Field (TF) coils will consist of seven double pancakes. Each double pancake will have been individually vacuum impregnated and then the seven units assembled together, over-wrapped with glass fabric based insulation and finally vacuum impregnated again to form the TF coil winding pack [1]. The winding pack (WP) will be finally assembled into the coil casing (CC) and to allow for manufacturing tolerances and final geometric definition, a nominal 10 mm gap will exist between the winding pack and the coil case but in practice, this gap may vary between 3 and 15 mm. After assembly, the final step will be to fill the gap with a material that will maintain the final position of the WP and to uniformly transfer load from WP to CC. This paper deals with the selection of materials and techniques to fill the gap and details some of the properties of the chosen material.

The Bragg gap vanishing phenomena in one-dimensional photonic crystals.

PubMed

Zhang, Hui; Chen, Xi; Li, Youquan; Fu, Yunqi; Yuan, Naichang

2009-05-11

We theoretically deduce the Bragg gap vanishing conditions in one-dimensional photonic crystals and experimentally demonstrate the m=0 band-gap vanishing phenomena at microwave frequencies. In the case of mismatched impedance, the Bragg gap will vanish as long as the discrete modes appear in photonic crystals containing dispersive materials, while for the matched impedance cases, Bragg gaps will always disappear. The experimental results and the simulations agree extremely well with the theoretical expectation.

New-class of Semiconducting 2D materials: Tin Dichalcogenides (SnX2)

NASA Astrophysics Data System (ADS)

Ataca, Can; Wu, Kedi; Saritas, Kayahan; Tongay, Sefaattin; Grossman, Jeffrey C.

2015-03-01

Recent studies have focused on a new generation of atomically thin films of semiconducting materials. A broad family of two-dimensional (2D) semiconducting transition metal dichalcogenides (MX2) have been fabricated and investigated in monolayer, bilayer and few layer form. In this work, we investigated the electronic, optical and elastic properties of single and few layer and bulk SnX2 (X = S, Se) both theoretically and experimentally. Using density functional theory (DFT) we carried out stability analysis through phonon and electronic, optical and elastic structure calculations. Single-few layer SnX2s are mechanically exfoliated and Raman and photoluminescence (PL) measurements are taken. UV-Vis absorption spectrum together with PL measurements and DFT calculations yield an indirect gap of ~ 2.5 eV for SnS2 structures (bulk). Tunability of the energy band gap and indirect-direct gap transitions are investigated by controlling the number of layers and applied stress. Lowering the number of layers decreases the indirect gap (0.1-0.3 eV), but indirect-direct gap transition occurs when layer-layer distance is reduced. Due to flexibility in engineering the electronic and optical properties, SnX2 compounds are promising materials for future optoelectronic nanoscale applications.

Limits of transparency of transparent conducting oxides

NASA Astrophysics Data System (ADS)

Peelaers, Hartwin

A fundamental understanding of the factors that limit transparency in transparent conducting oxides (TCOs) is essential for further progress in materials and applications. These materials have a sufficiently large band gap, so that direct optical transitions do not lead to absorption of light within the visible spectrum. Since the presence of free carriers is essential for conductivity and thus for device applications, this introduces the possibility of additional absorption processes. In particular, indirect processes are possible, and these will constitute a fundamental limit of the material. The Drude theory is widely used to describe free-carrier absorption, but it is phenomenological in nature and tends to work poorly at shorter wavelengths, where band-structure effects are important. We will present calculations of phonon- and defect-assisted free-carrier absorption in a TCO completely from first principles. We will focus in detail on SnO2, but the methodology is general and we will also compare the results obtained for other TCO materials such as In2O3. These calculations provide not just quantitative results but also deeper insights in the mechanisms that govern absorption processes, which is essential for engineering improved materials to be used in more efficient devices. This work was performed in collaboration with E. Kioupakis and C.G. Van de Walle and was supported by ARO and NSF.

Silicon clathrates for lithium ion batteries: A perspective

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

Warrier, Pramod, E-mail: pramod.warrier@gmail.com; Koh, Carolyn A.

2016-12-15

Development of novel energy storage techniques is essential for the development of sustainable energy resources. Li-ion batteries have the highest rated energy density among rechargeable batteries and have attracted a lot of attention for energy storage in the last 15–20 years. However, significant advancements are required in anode materials before Li-ion batteries become viable for a wide variety of applications, including in renewable energy storage, grid storage, and electric vehicles. While graphite is the current standard anode material in commercial Li-ion batteries, it is Si that exhibits the highest specific energy density among all materials considered for this purpose. Si,more » however, suffers from significant volume expansion/contraction and the formation of a thick solid-electrolyte interface layer. To resolve these issues, Si clathrates are being considered for anode materials. Clathrates are inclusion compounds and contain cages in which Li could be captured. While Si clathrates offer promising advantages due to their caged structure which enables negligible volume change upon Li insertion, there remains scientific challenges and knowledge gaps to be overcome before these materials can be utilized for Li-ion battery applications, i.e., understanding lithiation/de-lithiation mechanisms, optimizing guest concentrations, as well as safe and economic synthesis routes.« less

Application of 2D Non-Graphene Materials and 2D Oxide Nanostructures for Biosensing Technology

PubMed Central

Shavanova, Kateryna; Bakakina, Yulia; Burkova, Inna; Shtepliuk, Ivan; Viter, Roman; Ubelis, Arnolds; Beni, Valerio; Starodub, Nickolaj; Yakimova, Rositsa; Khranovskyy, Volodymyr

2016-01-01

The discovery of graphene and its unique properties has inspired researchers to try to invent other two-dimensional (2D) materials. After considerable research effort, a distinct “beyond graphene” domain has been established, comprising the library of non-graphene 2D materials. It is significant that some 2D non-graphene materials possess solid advantages over their predecessor, such as having a direct band gap, and therefore are highly promising for a number of applications. These applications are not limited to nano- and opto-electronics, but have a strong potential in biosensing technologies, as one example. However, since most of the 2D non-graphene materials have been newly discovered, most of the research efforts are concentrated on material synthesis and the investigation of the properties of the material. Applications of 2D non-graphene materials are still at the embryonic stage, and the integration of 2D non-graphene materials into devices is scarcely reported. However, in recent years, numerous reports have blossomed about 2D material-based biosensors, evidencing the growing potential of 2D non-graphene materials for biosensing applications. This review highlights the recent progress in research on the potential of using 2D non-graphene materials and similar oxide nanostructures for different types of biosensors (optical and electrochemical). A wide range of biological targets, such as glucose, dopamine, cortisol, DNA, IgG, bisphenol, ascorbic acid, cytochrome and estradiol, has been reported to be successfully detected by biosensors with transducers made of 2D non-graphene materials. PMID:26861346

Application of 2D Non-Graphene Materials and 2D Oxide Nanostructures for Biosensing Technology.

PubMed

Shavanova, Kateryna; Bakakina, Yulia; Burkova, Inna; Shtepliuk, Ivan; Viter, Roman; Ubelis, Arnolds; Beni, Valerio; Starodub, Nickolaj; Yakimova, Rositsa; Khranovskyy, Volodymyr

2016-02-06

The discovery of graphene and its unique properties has inspired researchers to try to invent other two-dimensional (2D) materials. After considerable research effort, a distinct "beyond graphene" domain has been established, comprising the library of non-graphene 2D materials. It is significant that some 2D non-graphene materials possess solid advantages over their predecessor, such as having a direct band gap, and therefore are highly promising for a number of applications. These applications are not limited to nano- and opto-electronics, but have a strong potential in biosensing technologies, as one example. However, since most of the 2D non-graphene materials have been newly discovered, most of the research efforts are concentrated on material synthesis and the investigation of the properties of the material. Applications of 2D non-graphene materials are still at the embryonic stage, and the integration of 2D non-graphene materials into devices is scarcely reported. However, in recent years, numerous reports have blossomed about 2D material-based biosensors, evidencing the growing potential of 2D non-graphene materials for biosensing applications. This review highlights the recent progress in research on the potential of using 2D non-graphene materials and similar oxide nanostructures for different types of biosensors (optical and electrochemical). A wide range of biological targets, such as glucose, dopamine, cortisol, DNA, IgG, bisphenol, ascorbic acid, cytochrome and estradiol, has been reported to be successfully detected by biosensors with transducers made of 2D non-graphene materials.

Bismuth chalcohalides and oxyhalides as optoelectronic materials

DOE PAGES

Du, Mao -Hua; Shi, Hongliang; Ming, Wenmei

2016-03-29

Several Tl and Pb based halides and chalcohalides have recently been discovered as promising optoelectronic materials [i.e., photovoltaic (PV) and gamma-ray detection materials]. Efficient carrier transport in these materials is attributed partly to the special chemistry of ns 2 ions (e.g., Tl +, Pb 2+, and Bi 3+). However, the toxicity of Tl and Pb is challenging to the development and the wide use of Tl and Pb based materials. In this paper, we investigate materials that contain Bi 3+, which is also an ns 2 ion. By combining Bi halides with Bi chalcogenides or oxides, the resulting ternary compoundsmore » exhibit a wide range of band gaps, offering opportunities in various optoelectronic applications. Density functional calculations of electronic structure, dielectric properties, optical properties, and defect properties are performed on selected Bi 3+ based chalcohalides and oxyhalides, i.e., BiSeBr, BiSI, BiSeI, and BiOBr. We propose different applications for these Bi compounds based on calculated properties, i.e., n-BiSeBr, p-BiSI, and p-BiSeI as PV materials, BiSeBr and BiSI as room-temperature radiation detection materials, and BiOBr as a p-type transparent conducting material. BiSeBr, BiSI, and BiSeBr have chain structures while BiOBr has a layered structure. However, in BiSI, BiSeI, and BiOBr, significant valence-band dispersion is found in the directions perpendicular to the atomic chain or layer because the valence-band edge states are dominated by the halogen states that have strong interchain or interlayer coupling. We find significantly enhanced Born effective charges and anomalously large static dielectric constants of the Bi compounds, which should reduce carrier scattering and trapping and promote efficient carrier transport in these materials. The strong screening and the small anion coordination numbers in Bi chalcohalides should lead to weak potentials for electron localization at anion vacancies. As a result, defect calculations indeed show that the anion vacancies (Se and Br vacancies) in BiSeBr are shallow, which is beneficial to efficient electron transport.« less

A multiscale MD-FE model of diffusion in composite media with internal surface interaction based on numerical homogenization procedure.

PubMed

Kojic, M; Milosevic, M; Kojic, N; Kim, K; Ferrari, M; Ziemys, A

2014-02-01

Mass transport by diffusion within composite materials may depend not only on internal microstructural geometry, but also on the chemical interactions between the transported substance and the material of the microstructure. Retrospectively, there is a gap in methods and theory to connect material microstructure properties with macroscale continuum diffusion characteristics. Here we present a new hierarchical multiscale model for diffusion within composite materials that couples material microstructural geometry and interactions between diffusing particles and the material matrix. This model, which bridges molecular dynamics (MD) and the finite element (FE) method, is employed to construct a continuum diffusion model based on a novel numerical homogenization procedure. The procedure is general and robust for evaluating constitutive material parameters of the continuum model. These parameters include the traditional bulk diffusion coefficients and, additionally, the distances from the solid surface accounting for surface interaction effects. We implemented our models to glucose diffusion through the following two geometrical/material configurations: tightly packed silica nanospheres, and a complex fibrous structure surrounding nanospheres. Then, rhodamine 6G diffusion analysis through an aga-rose gel network was performed, followed by a model validation using our experimental results. The microstructural model, numerical homogenization and continuum model offer a new platform for modeling and predicting mass diffusion through complex biological environment and within composite materials that are used in a wide range of applications, like drug delivery and nanoporous catalysts.

A multiscale MD–FE model of diffusion in composite media with internal surface interaction based on numerical homogenization procedure

PubMed Central

Kojic, M.; Milosevic, M.; Kojic, N.; Kim, K.; Ferrari, M.; Ziemys, A.

2014-01-01

Mass transport by diffusion within composite materials may depend not only on internal microstructural geometry, but also on the chemical interactions between the transported substance and the material of the microstructure. Retrospectively, there is a gap in methods and theory to connect material microstructure properties with macroscale continuum diffusion characteristics. Here we present a new hierarchical multiscale model for diffusion within composite materials that couples material microstructural geometry and interactions between diffusing particles and the material matrix. This model, which bridges molecular dynamics (MD) and the finite element (FE) method, is employed to construct a continuum diffusion model based on a novel numerical homogenization procedure. The procedure is general and robust for evaluating constitutive material parameters of the continuum model. These parameters include the traditional bulk diffusion coefficients and, additionally, the distances from the solid surface accounting for surface interaction effects. We implemented our models to glucose diffusion through the following two geometrical/material configurations: tightly packed silica nanospheres, and a complex fibrous structure surrounding nanospheres. Then, rhodamine 6G diffusion analysis through an aga-rose gel network was performed, followed by a model validation using our experimental results. The microstructural model, numerical homogenization and continuum model offer a new platform for modeling and predicting mass diffusion through complex biological environment and within composite materials that are used in a wide range of applications, like drug delivery and nanoporous catalysts. PMID:24578582

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.

Excitonic gap formation in pumped Dirac materials

NASA Astrophysics Data System (ADS)

Triola, Christopher; Pertsova, Anna; Markiewicz, Robert S.; Balatsky, Alexander V.

2017-05-01

Recent pump-probe experiments demonstrate the possibility that Dirac materials may be driven into transient excited states describable by two chemical potentials, one for the electrons and one for the holes. Given the Dirac nature of the spectrum, such an inverted population allows the optical tunability of the density of states of the electrons and holes, effectively offering control of the strength of the Coulomb interaction. Here we discuss the feasibility of realizing transient excitonic instabilities in optically pumped Dirac materials. We demonstrate, theoretically, the reduction of the critical coupling leading to the formation of a transient condensate of electron-hole pairs and identify signatures of this state. Furthermore, we provide guidelines for experiments by both identifying the regimes in which such exotic many-body states are more likely to be observed and estimating the magnitude of the excitonic gap for a few important examples of existing Dirac materials. We find a set of material parameters for which our theory predicts large gaps and high critical temperatures and which could be realized in future Dirac materials. We also comment on transient excitonic instabilities in three-dimensional Dirac and Weyl semimetals. This study provides an example of a transient collective instability in driven Dirac materials.

Reusable Thermal Barrier for Insulation Gaps

NASA Technical Reports Server (NTRS)

Saladee, C. E.

1985-01-01

Filler composed of resilient, heat-resistant materials. Thermal barrier nestles snugly in gap between two tiles with minimal protrusion beyond faces of surrounding tiles. When removed from gap, barrier springs back to nearly original shape. Developed for filling spaces between tiles on Space Shuttle, also used in furnaces and kilns.

Tire Crumb Research Study Literature Review / Gap AnalysisWhite Paper Summary of Results

EPA Science Inventory

In order to more fully understand data gaps in human exposure and toxicity to tire crumb materials, ATSDR, CPSC and EPA undertook a collaborative effort in the form of a scientific literature review and subsequent gaps analysis. The first objective of the Literature Review and Ga...

Evaluation of Integrated Planning Systems in California Community Colleges

ERIC Educational Resources Information Center

Buckley, Jerry L.; Piland, William E.

2012-01-01

California community colleges are experiencing unprecedented levels of sanctions from their accrediting agency. A survey of planners in these colleges reveals a wide gap between current practice and perceived importance of integrated planning practices, as well as misalignment in budgeting methods. Statistically significant gaps were identified…

High-voltage pulse generator developed for wide-gap spark chambers

NASA Technical Reports Server (NTRS)

Keller, L. P.; Walschon, E. G.

1968-01-01

Low-inductance, high-capacitance Marx pulse generator provides for minimization of internal inductance and suppression of external electromagnetic radiation. The spark gaps of the generator are enclosed in a pressurized nitrogen atmosphere which allows the charging voltage to be varied by changing the nitrogen pressure.

An investigation of the optical constants and band gap of chromium disilicide

NASA Technical Reports Server (NTRS)

Bost, M. C.; Mahan, John E.

1988-01-01

Optical properties of polycrystalline thin films of CrSi2 grown by the diffusion couple method on silicon substrates were investigated. An analysis of the energy dependence of the absorption coefficient indicates that the material is an indirect forbidden gap semiconductor with a band-gap value of slightly less than 0.35 eV. This result was confirmed by measurements of the temperature dependence of the intrinsic conductivity. The value of the bandgap corresponds well to an important window of transparency in the earth's atmosphere (3-5 microns), which makes the material of potential interest for IR detector applications.