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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Three-dimensional nature of anomalous Hall conductivity in YMn 6 Sn 6−x Ga x , x ≈ 0.55

The unique geometry of kagome lattices leads to topological features such as flat bands and Dirac cones. When paired with ferromagnetism and a Fermi level near Dirac points, they offer a platform for realizing topological Chern magnetotransport. This prospect recently drew interest in the ferrimagnetic kagome metal TbMn 6 Sn 6 . However, density functional theory (DFT) calculations indicate that its 2D Chern gap lies well above the Fermi energy, raising questions about its role in anomalous Hall conductivity. Here, we study YMn 6 Sn 5.45 Ga 0.55 , a structurally and electronically similar material, and find that its intrinsic anomalous Hall effect is three-dimensional. This demonstrates that the Hall response in such compounds does not originate from 2D Chern gaps. Additionally, we confirm that the newly proposed empirical scaling relation for extrinsic Hall conductivity is universally governed by spin fluctuations.

Bhandari, Hari [University of Notre Dame, IN (Unit↗
DOE OSTI2020

Ultra-thin passivation layers in Cu(In,Ga)Se 2 thin-film solar cells: full-area passivated front contacts and their impact on bulk doping

In the search for highly transparent and non-toxic alternative front layers replacing state-of-the-art CdS in Cu(In,Ga)Se 2 thin-film solar cells, alternatives rarely exceed reference devices in terms of efficiency. Full-area ultra-thin aluminium oxide tunnelling layers do not require any contact patterning and thus overcome the main drawback of insulating passivation layers. Even a few monolayers of aluminium oxide can be deposited in a controlled manner by atomic layer deposition, they show excellent interface passivation properties, low absorption, and suitable current transport characteristics on test devices. Depositing a ZnO-based transparent front contact, however, results in extremely poor solar cell performance. The issue is not necessarily a low quality of the alternative front layer, but rather the intricate relation between front layer processing and electronic bulk properties in the absorber layer. We identify three challenges critical for the development of novel front passivation approaches:(i) both Cd and Zn impurities beneficially reduce the high native net dopant concentration in the space charge region, (ii) sputter deposition of ZnO damages the passivation layer resulting in increased interface recombination, (iii) thermal treatments of devices with ZnO layer result in substantial Zn diffusion, which can penetrate the full absorber thickness already at moderate temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Revealing uncommon transport in the previously unascertained very low cation clathrate-I Eu 2 Ga 11 Sn 35

In this study, high occupancy of cation sites is typical for clathrate-I compositions allowing limited tunability of the electrical properties beyond doping and elemental substitution. Herein, we report on the structure and electrical transport of single-crystal Eu 2 Ga 11 Sn 35 , the sole example of a very low (25%) cation concentration clathrate-I material with atypical transport directly attributable to the structure and stoichiometry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Ga 4 C-family crystals, a new generation of star thermoelectric materials, achieved by band degeneracies, valley anisotropy, and strong phonon scattering among others

Using density functional theory combined with the Boltzmann transport equation, we uncover a new class of high-performance thermoelectric materials, i.e., supertetrahedral Ga 4 C-family materials characterized by an ultrahigh thermoelectric figure of merit (ZT), which is produced both by a large power factor and ultralow lattice thermal conductivity. The former is contributed by multiple electronic band degeneracies, flat bands and valley anisotropy, while the latter is contributed both by strong phonon scattering and low phonon group velocity. Furthermore, we find that tensile strain engineering may further suppress lattice thermal conductivity, while well retaining the multi-band degeneracies, valley anisotropy and flat bands. In addition to the band degeneracy, the scattering mechanism of the system can also dominate the power factor in the process of strain implementation. Consequently, a novel thermoelectric phenomenon, i.e., a high thermoelectric figure of merit, is observed in Ca 4 C with a ZT value larger than 4.4 under a small strain ratio (0.75%). In conclusion, our theoretical studies not only uncover a new class of high-performance thermoelectric materials integrating multiple effective mechanisms, but also establish a realistic material plateau to investigate the competitive effect of multiple factors on enhancing the thermoelectric figure of merit.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Polymorphism in A 3 MF 6 (A = Rb, Cs; M = Al, Ga) grown using mixed halide fluxes

Single crystals of A 3 MF 6 (A = Rb, Cs; M = Al, Ga) were grown from mixed alkali chloride/fluoride fluxes in sealed silver tubes. For Cs 3 AlF 6 and Cs 3 GaF 6 , two polymorphs were observed at room temperature: m-Cs 3 MF 6 and o-Cs 3 MF 6 . For the two Rb containing compositions, only one room temperature polymorph was observed: o-Rb 3 AlF 6 and t-Rb 3 GaF 6 , respectively. Simultaneous TGA/DSC and high temperature SCXRD/PXRD were used to study the high temperature behavior of A 3 MF 6 . Here, the compounds of all four compositions were found to undergo structure transitions upon heating to the same cubic structure type, c-A 3 MF 6 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Three-dimensional Fermi surface and small effective masses in Mo 8 Ga 41

We report Fermi surface characteristics of Mo 8 Ga 41 , a two-gap superconductor with critical temperature T c ~10 K, obtained from quantum oscillation measurements. Four major frequencies have been observed with relatively small quastiparticle masses. Angular dependence of major frequencies indicates three-dimensional Fermi surface sheets. This argues for a relatively isotropic superconducting state and, given its relatively high T c , shows that a search for new materials in this class could be of interest for superconducting wire applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Compositionally graded Ga 1-x In x P buffers grown by static and dynamic hydride vapor phase epitaxy at rates up to 1 μm/min

Here, we demonstrate Ga 1-x In x P compositionally graded buffers (CGBs) grown on GaAs with lattice constants between GaAs and InP by hydride vapor phase epitaxy (HVPE). Growth rates were up to ~1 μm/min and threading dislocation density (TDD) was as low as 1.0 x 10 6 cm -2 . We studied the effect of substrate offcut direction, growth rate, and strain grading rate on CGB defect structure. We compared the effect of a “dynamic grading” style, which creates compositional interfaces via mechanical transfer of a substrate between two growth chambers, vs. “static grading” where the CGB grows in a single chamber. Dynamic grading yielded smoother grades with higher relaxation, but TDD was not significantly different between the two styles. Substrate offcut direction was the most important factor for obtaining CGBs with low defect density. (001) substrates offcut towards (111)B yielded smoother CGBs with lower TDD compared to CGBs grown on substrates offcut towards (111)A. Transmission electron microscopy of static and dynamic CGBs grown on A and B-offcuts only found evidence of phase separation in a static A-offcut CGB, indicating that the B offcut limits phase separation, which in turn keeps TDD low. Reduced growth rate led to the appearance CuPt-type atomic ordering, which affected the distribution of dislocations on the active glide planes but did not alter TDD. Higher growth rates led to smoother CGBs and did not appreciably increase TDD as otherwise predicted by steady-state models of plastic relaxation. These results show HVPE’s promise for lattice-mismatched applications and low-c ost InP virtual substrates on GaAs

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ultra-wide bandgap β-Ga 2 O 3 films: Optical, phonon, and temperature response properties

Optical and phonon interactions of Ga 2 O 3 thin films with nanocrystalline morphology were studied at extreme temperatures. The films were grown using a sputtering technique and analyzed via temperature response transmission, Raman scattering, and high-resolution deep-UV photoluminescence (PL). Raman modes indicated that the structure corresponds to the β-phase. The optical-gap at the range of 77–620 K exhibited a redshift of ~200 meV, with a temperature coefficient of ~0.4 meV/K. The optical-gap at room-temperature is 4.85 eV. The electron–phonon interaction model at that temperature range pointed to a low energy phonon, ~31 meV, that is involved in the thermal properties of the optical-gap. Detailed Urbach energy analysis indicated that defects are the dominant mechanism controlling the band-edge characteristics even at an elevated temperature regime where phonon dominance is usually expected. Defects are attributed to the disordered forms of graphite that were detected via Raman scattering and to the granular morphology of the film. A deep-UV laser with an above bandgap exaction line of 5.1 eV was employed to map the PL of the films. The highly resolved spectra, even at room-temperature, show a strong emission of ~3.56 eV attributed to self-trapped holes (STHs). The STH is discussed and modeled in terms of the self-trapped exciton. Moreover, a very distinct but low-intensity emission was found at 4.85 eV that agrees with the value of the optical-gap and is attributed to bandgap recombination. The intensity ratio between the STH and that of the bandgap was found to be 6:1.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Proton damage in (Y,Lu,Gd) 3 (Al,Ga) 5 O 12 :Ce mixed garnet scintillators

Scintillators are vital components for nuclear instrumentation and its applications, including plasma diagnostics and imaging. As yields in controlled fusion experiments increase, the radiation tolerance of scintillator candidates for use in instrumentation is of particular importance. High radiation exposure can damage scintillating materials and alter the optical properties. The effects of radiation damage in Ce-doped mixed garnet ceramics over the compositional range (Y,Gd,Lu) 3 (Al,Ga) 5 O 12 are investigated using optical techniques. The samples were exposed to 200 keV protons to an accumulated fluence of 10 16 protons per square centimeter, then characterized using diffuse reflectance spectroscopy (DRS). DRS with visible light can assess the radiation tolerance of opaque poly-crystalline samples, which can be easily sintered from powders and thus offer distinct advantages in characterization compared to single crystals. Qualitative trends in induced absorption are presented as a function of composition, and the ideal cerium dopant concentration for Y 2 LuAl 5 O 12 is determined to be 0.60–0.75 mol.%.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Structural and thermal properties of Eu 2 Ga 11 Sn 35

Clathrates have been reported to form in a variety of different structure types; however, inorganic clathrate-I materials with a low-cation concentration have yet to be investigated. Furthermore, tin-based compositions have been much less investigated as compared to silicon or germanium analogs. We report the temperature-dependent structural and thermal properties of single-crystal Eu 2 Ga 11 Sn 35 revealing the effect of structure and composition on the thermal properties of this low-cation clathrate-I material. Specifically, low-temperature heat capacity, thermal conductivity, and synchrotron single-crystal x-ray diffraction reveal a departure from Debye-like behavior, a glass-like phonon mean-free path for this crystalline material, and a relatively large Grüneisen parameter due to the dominance of low-frequency Einstein modes. In conclusion, our analyses indicate thermal properties that are a direct result of the structure and composition of this clathrate-I material.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Proton radiation effects on electronic defect states in MOCVD-grown (010) β -Ga 2 O 3

The impact of 1.8 MeV proton irradiation on metalorganic chemical vapor deposition grown (010) β-Ga 2 O 3 Schottky diodes is presented. It is found that after a 10.8 × 10 13 cm –2 proton fluence the Schottky barrier height of (1.40 ± 0.05 eV) and the ideality factor of (1.05 ± 0.05 ) are unaffected. Capacitance–voltage extracted net ionized doping curves indicate a carrier removal rate of 268 ± 10 cm –1 . The defect states responsible for the observed carrier removal are studied through a combination of deep level transient and optical spectroscopies (DLTS/DLOS) as well as lighted capacitance–voltage (LCV) measurements. The dominating effect on the defect spectrum is due to the E c -2.0 eV defect state observed in DLOS and LCV. This state accounts for ~75 % of the total trap introduction rate and is the primary source of carrier removal from proton irradiation. Of the DLTS detected states, the E c -0.72 eV state dominated but had a comparably smaller contribution to the trap introduction. These two traps have previously been correlated with acceptor-like gallium vacancy-related defects. Several other trap states at E C -0.36, E C -0.63, and E C -1.09 eV were newly detected after proton irradiation, and two pre-existing states at E C -1.2 and E C -4.4 eV showed a slight increase in concentration after irradiation, together accounting for the remainder of trap introduction. However, a pre-existing trap at E c -0.40 eV was found to be insensitive to proton irradiation and, therefore, is likely of extrinsic origin. Furthermore, the comprehensive defect characterization of 1.8 MeV proton irradiation damage can aid the modeling and design for a range of radiation tolerant devices.

42 ENGINEERING↗
DOE OSTI2024

Green-emitting cubic GaN/In 0.16 Ga 0.84 N/GaN quantum well with 32% internal quantum efficiency at room temperature

Structural and optical properties of a green-emitting cubic (i.e., zinc blende) GaN/In 0.16 Ga 0.84 N/GaN single quantum well structure are reported. The active layer is grown on a phase-pure (i.e., 100%) cubic GaN enabled on a 1 × 1 cm 2 U-grooved silicon (100) through aspect ratio phase trapping. Energy dispersive x-ray spectroscopy combined with room temperature cathodoluminescence reveals 522 nm green light emission at room temperature with only 16.0% ± 1.6% of indium content, which is ~30% less than the amount of indium needed in a traditional green-emitting hexagonal (i.e., wurtzite) well. Temperature-dependent behavior of the green emission, such as activation energy, s-shaped peak energy shift, and linewidth, is reported. Cathodoluminescence at 8 and 300 K reveals an internal quantum efficiency of 32.0% ± 0.6%, which is higher than any reported value for cubic wells. Altogether, phase-pure cubic active layers on phase transition cubic GaN are shown to be promising for green and longer wavelength emitters.

42 ENGINEERING↗