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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Predicting a quaternary tungsten oxide for sustainable photovoltaic application by density functional theory

A quaternary oxide, CuSnW{sub 2}O{sub 8} (CTTO), has been predicted by density functional theory (DFT) to be a suitable material for sustainable photovoltaic applications. CTTO possesses band gaps of 1.25 eV (indirect) and 1.37 eV (direct), which were evaluated using the hybrid functional (HSE06) as a post-DFT method. The hole mobility of CTTO was higher than that of silicon. Further, optical absorption calculations demonstrate that CTTO is a better absorber of sunlight than Cu{sub 2}ZnSnS{sub 4} and CuIn{sub x}Ga{sub 1−x}Se{sub 2} (x = 0.5). In addition, CTTO exhibits rigorous thermodynamic stability comparable to WO{sub 3}, as investigated by different thermodynamic approaches such as bonding cohesion, fragmentation tendency, and chemical potential analysis. Chemical potential analysis further revealed that CTTO can be synthesized at flexible experimental growth conditions, although the co-existence of at least one secondary phase is likely. Finally, like other Cu-based compounds, the formation of Cu vacancies is highly probable, even at Cu-rich growth condition, which could introduce p-type activity in CTTO.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The impact of Cu on recombination in high voltage CdTe solar cells

Using photoluminescence spectroscopy, we construct a recombination model for state-of-the-art CdTe solar cells doped with Cu. Here, we observe that Cu on Cd sites form a dominant acceptor state about 150 meV from the valence band. Although it is intuitive that this state can increase hole density, we also find that this relatively shallow dopant can also limit lifetime. Consequently, CdTe solar cells doped with Cu could have a lifetime limitation inversely proportional to the hole concentration.

14 SOLAR ENERGY↗
DOE OSTI2016

Oxygen deficiency and Sn doping of amorphous Ga 2 O 3

The potential of effectively n-type doping Ga 2 O 3 considering its large band gap has made it an attractive target for integration into transistors and solar cells. As a result amorphous GaO x is now attracting interest as an electron transport layer in solar cells despite little information on its opto-electrical properties. Here we present the opto-electronic properties, including optical band gap, electron affinity, and charge carrier density, for amorphous GaO x thin films deposited by pulsed laser deposition. These properties are strongly dependent on the deposition temperature during the deposition process. The deposition temperature has no significant influence on the general structural properties but produces significant changes in the oxygen stoichiometry of the films. Here, the density of the oxygen vacancies is found to be related to the optical band gap of the GaO x layer. It is proposed that the oxygen deficiency leads to defect band below the conduction band minimum that increases the electron affinity. These properties facilitate the use of amorphous GaO x as an electron transport layer in Cu(In,Ga)Se 2 and in Cu 2 O solar cells. Further it is shown that at low deposition temperatures, extrinsic doping with Sn is effective at low Sn concentrations.

14 SOLAR ENERGY↗
DOE OSTI2016

Polymerization of defect states at dislocation cores in InAs

Dislocations are essentially lines of point defects which can act as recombination centers in semiconductor devices. These point defects do not behave as isolated defects. Their spatial proximity enables them to hybridize into a one-dimensional band, and the distribution of resulting defect-band states is determined by both the position of the band and its dispersion. In the case of glissile 90° partial dislocations in III-V semiconductors, the dislocation core can adopt a variety of different reconstructions. Each of these reconstructions has a different arrangement of point defects, which affects the hybridization into defect bands and their associated dispersion. Here, we illustrate these principles by performing first-principles calculations for InAs and find that some defect levels for InAs dislocations lie outside of the band gap where they cannot act as recombination centers. To provide some insight into the electronic structure of dislocations in ternary alloys, some examples relevant to InGaAs and GaAsP are included.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Normal and inverse bulk spin valve effects in single-crystal ruthenates

The current-perpendicular-to-plane magnetoresistivity (CPP-MR)/ρ c (B) is investigated in single crystal ruthenates Ca 3 (Ru 1-x Ti x ) 2 O 7 (x = 0.02). This material is naturally composed of ferromagnetic metallic bilayers (Ru,Ti)O 2 separated by nonmagnetic insulating layers of Ca 2 O 2 , resulting in tunneling magnetoresistivity. Non-monotonic ρ c (B) curves as well as the inverse spin valve effect are observed around the magnetic phase transition associating with the metal-to-insulator transition. A spin dependent tunneling model with alternate distribution of hard and soft magnetic layers [(Ru,Ti)O 2 ] is proposed to explain the exotic CPP-MR behavior. Finally, this eccentric CPP-MR behavior highlights the strong spin-charge coupling in double-layered ruthenates and provides a potential material for spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Emitter/absorber interface of CdTe solar cells

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

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of intermixing at CdS/CdTe interface on defect properties

We investigated the stability and electronic properties of defects in CdTe{sub 1−x}S{sub x} that can be formed at the CdS/CdTe interface. As the anions mix at the interface, the defect properties are significantly affected, especially those defects centered at cation sites like Cd vacancy, V{sub Cd}, and Te on Cd antisite, Te{sub Cd}, because the environment surrounding the defect sites can have different configurations. We show that at a given composition, the transition energy levels of V{sub Cd} and Te{sub Cd} become close to the valence band maximum when the defect has more S atoms in their local environment, thus improving the device performance. Such beneficial role is also found at the grain boundaries when the Te atom is replaced by S in the Te-Te wrong bonds, reducing the energy of the grain boundary level. On the other hand, the transition levels with respect to the valence band edge of CdTe{sub 1−x}S{sub x} increases with the S concentration as the valence band edge decreases with the S concentration, resulting in the reduced p-type doping efficiency.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Phase transformations upon doping in WO 3

High levels of doping in WO 3 have been experimentally observed to lead to structural transformation towards higher symmetry phases. In this paper, we explore the structural phase diagram with charge doping through first-principles methods based on hybrid density functional theory, as a function of doping the room-temperature monoclinic phase transitions to the orthorhombic, tetragonal, and finally cubic phase. Finally, based on a decomposition of energies into electronic and strain contributions, we attribute the transformation to a gain in energy resulting from a lowering of the conduction band on an absolute energy scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Optical properties of bimodally distributed InAs quantum dots grown on digital AlAs 0.56 Sb 0.44 matrix for use in intermediate band solar cells

For this work, high-quality InAs quantum dots (QDs) with nominal thicknesses of 5.0–8.0 monolayers were grown on a digital AlAs 0.56 Sb 0.44 matrix lattice-matched to the InP(001) substrate. All QDs showed bimodal size distribution, and their optical properties were investigated by photoluminescence (PL) and time-resolved PL measurements. Power dependent PL exhibited a linear relationship between the peak energy and the cube root of the excitation power for both the small QD family (SQDF) and the large QD family (LQDF), which is attributed to the type-II transition. The PL intensity, peak energy, and carrier lifetime of SQDF and LQDF showed very sensitive at high temperature. Above 125 K, the PL intensity ratio increased continuously between LQDF and SQDF, the peak energy shifted anomalously in SQDF, and the longer carrier radiative lifetime (≥3.0 ns at 77 K) reduced rapidly in SQDF and slowly in LQDF. These results are ascribed to thermally activated carrier escape from SQDF into the wetting layer, which then relaxed into LQDF with low-localized energy states.

14 SOLAR ENERGY↗
DOE OSTI2018

Identification of low-energy peaks in electron emission spectroscopy of InGaN/GaN light-emitting diodes

The measurement of the energy distribution of vacuum emitted electrons from InGaN/GaN light-emitting diodes (LEDs) has proven essential in understanding the efficiency loss mechanism known as droop. We report on the measurement and identification of a new low-energy feature in addition to the previously measured three peaks present in the electron emission spectrum from a forward biased LED. Photoemission measurements show that the two low-energy peaks correspond to photoemitted electrons from each of the p-contact metals, palladium and gold. Here we confirm that the mid and high-energy peaks are due to electrons which have transited the p-type region of the device and have been emitted from the semiconductor surface from the bulk Γ-valley or a high-energy side valley.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Direct-to-indirect electronic state transition in dynamically compressed GaAs quantum wells

Dynamic compression of GaAs quantum wells was achieved to examine the direct-to-indirect transition in a reduced dimension semiconductor structure under uniaxial strain conditions. Our results show that the transformation deviates significantly from the electronic structure predictions using bulk deformation potentials. This finding is attributed to the suppression of real-space type-II transitions by quantum state interactions due to the presence of large anisotropic strains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Interfacial structure of SrZr x Ti 1-x O 3 films on Ge

The interfacial structure of SrZr x Ti 1-x O 3 films grown on semiconducting Ge substrates is investigated here by synchrotron X-ray diffraction and first-principles density functional theory. By systematically tuning the Zr content x, the effects of bonding at the interface and epitaxial strain on the physical structure of the film can be distinguished. The interfacial perovskite layers are found to be polarized as a result of cation-anion ionic displacements perpendicular to the perovskite/semiconductor interface. We find a correlation between the observed buckling and valence band offsets at the SrZr x Ti 1-x O 3 /Ge interface. The trends in the theoretical valence band offsets as a function of Zr content for the polar structures are in agreement with reported X-ray photoelectron spectroscopy measurements. Finally, these results have important implications for the integration of functional oxide materials with established semiconductor based technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Reliable density functional calculations for the electronic structure of thermoelectric material ZnSb

In this paper, we present the results of systematic test calculations for the electronic structure of thermoelectric material ZnSb using a first-principles full-potential all electron computational method. We used a linear combination of atomic orbitals (LACO) formalism, based on density functional theory (DFT). The exchange-correlation interaction potential of the many electron system was described by using a generalized gradient approximation (GGA). We compared the calculated indirect and direct band gaps as well as the effective masses of holes and electrons in ZnSb with experimental measurement results. The calculated indirect band gap of ZnSb is 0.56 eV, which agrees very well with the experimentally measured values of 0.50 eV ~ 0.61 eV. The calculated direct band gap at X point is 0.89 eV. The calculated effective masses of electrons and holes in ZnSb also agree with experimental data. The systematical test calculations as well as the comparisons of the calculated results with experimental measurements show that the obtained electronic structure of ZnSb would be reliable. We did not observe a major deficiency of the first-principles DFT calculation for the electronic structure of ZnSb, using full-potential all electron LACO method. The reported electronic structure of single crystal ZnSb from this work may provide a fundamental knowledge base for further research and applications for this important thermoelectric material.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Inhomogeneous barrier heights at dipole-controlled SrRuO 3 /Nb:SrTiO 3 Schottky junctions

It has recently been shown that the Schottky barrier height (SBH) formed at metal-semiconductor perovskite oxide heterojunctions can be dramatically tuned by the insertion of atomic-scale dipole layers at the interface. However, in idealized form, this would only allow for specific values of the SBH, discretized by the dipole layer thickness. We examine the effect of fractional unit cell LaAlO 3 dipoles inserted between SrRuO 3 and Nb:SrTiO 3 in (001) Schottky junctions, as a function of their in-plane lateral distribution. When the LaAlO 3 dipoles are finely dispersed, we observe uniformly rectifying junctions, with SBHs reflecting the fractional LaAlO 3 coverage. For larger length-scale distributions, the junction characteristics reflect the inhomogeneous combination of regions with and without the interface dipole. The characteristic length scale dividing the two regimes corresponds to the semiconductor depletion width scaled by the dipole potential, determining the effective scale for which the SBH can be continuously tuned.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Transition from electron accumulation to depletion at $β$-Ga 2 O 3 surfaces: The role of hydrogen and the charge neutrality level

The surface electronic properties of bulk-grown $β$-Ga 2 O 3 ($\overline{2}01$) single crystals are investigated. The band gap is found using optical transmission to be 4.68 eV. High-resolution x-ray photoemission coupled with hybrid density functional theory calculation of the valence band density of states provides insights into the surface band bending. Importantly, the standard linear extrapolation method for determining the surface valence band maximum (VBM) binding energy is found to underestimate the separation from the Fermi level by ~0.5 eV. According to our interpretation, most reports of surface electron depletion and upward band bending based on photoemission spectroscopy actually provide evidence of surface electron accumulation. For uncleaned surfaces, the surface VBM to Fermi level separation is found to be 4.95 ± 0.10 eV, corresponding to downward band bending of ~0.24 eV and an electron accumulation layer with a sheet density of ~5 × 10 12 cm –2 . Uncleaned surfaces possess hydrogen termination which acts as surface donors, creating electron accumulation and downward band bending at the surface. In situ cleaning by thermal annealing removes H from the surface, resulting in a ~0.5 eV shift of the surface VBM and formation of a surface electron depletion layer with upward band bending of ~0.26 eV due to native acceptor surface states. These results are discussed in the context of the charge neutrality level, calculated bulk interstitial hydrogen transition levels, and related previous experimental findings.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mapping the composition-dependence of the energy bandgap of GaAsNBi alloys

We have examined the alloy composition dependence of the energy bandgap and electronic states in GaAsNBi alloys. Using direct measurements of N and Bi mole fractions, via ion beam analysis, in conjunction with direct measurements of the out-of-plane misfit via x-ray rocking curves, we determine the “magic ratio” for lattice-matching of GaAsNBi alloys with GaAs substrates. Additionally, using a combination of photoreflectance and photoluminescence spectroscopy, we map the composition- and misfit-dependence of the energy bandgaps, along with revealing the energetic position of Bi-related states at approximately 0.18 eV above the valence band maximum.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Interfacial properties of penta-graphene-metal contacts

Novel properties of penta-graphene (PG) have stimulated great interest in exploring its potential for device applications. Here, we systematically study the interfacial properties of the heterojunctions constructed by stacking PG on several metal substrates (Ag, Al, Au, Cr, Cu, Pd, and Ti), which are commonly used in field-effect transistors. We consider PG as the channel material because of its semiconducting feature, while treating the metal surfaces as the electrodes. Based on first principles calculations, we show that PG preserves its pentagonal feature with some small distortions when deposited on the metal substrates but undergoes metallization due to the chemical bonding between PG and the metal surfaces. We evaluate the device potential of these PG-metal contacts by studying their tunneling barriers, orbital overlaps, and Schottky barriers. Here, we find that PG forms an n-type Schottky barrier when in contact with Al, Cu, and Ti, but forms a p-type Schottky barrier when supported on Ag, Au, Cr, and Pd. Our study sheds light on the design and fabrication of PG-based electronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Imaging microscopic electronic contrasts at the interface of single-layer WS 2 with oxide and boron nitride substrates

The electronic properties of devices based on two-dimensional materials are significantly influenced by interactions with the substrate and electrode materials. In this work, we use photoemission electron microscopy to investigate the real- and momentum-space electronic structures of electrically contacted single-layer WS 2 stacked on hBN, SiO 2 , and TiO 2 substrates. Furthermore, using work function and X-ray absorption imaging, we single-out clean microscopic regions of each interface type and collect the valence band dispersion. We infer the alignments of the electronic bandgaps and electron affinities from the measured valence band offsets of WS2 and the three substrate materials using a simple electron affinity rule and discuss the implications for vertical band structure engineering using mixed three- and two-dimensional materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗