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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Identification of the defect dominating high temperature reverse leakage current in vertical GaN power diodes through deep level transient spectroscopy

Deep level defects in wide bandgap semiconductors, whose response times are in the range of power converter switching times, can have a significant effect on converter efficiency. We use Deep Level Transient Spectroscopy (DLTS) to evaluate such defect levels in the n- drift layer of vertical GaN (v-GaN) power diodes with VBD ~ 1500 V. DLTS reveals three energy levels that are at ~0.6 eV (highest density), ~0.27 eV (lowest density) and ~ 45 meV (a dopant level) from the conduction band. Dopant extraction from Capacitance-Voltage measurement test (C-V) at multiple temperatures enables trap density evaluation, and the ~0.6 eV trap has a density of 1.2 × 10 15 cm -3 . Here, the 0.6 eV energy level and its density are similar to a defect that is known to cause current collapse in GaN based surface conducting devices (like HEMTs). Analysis of reverse bias currents over temperature in the v-GaN diodes indicates a predominant role of the same defect in determining reverse leakage current at high temperatures, reducing switching efficiency.

42 ENGINEERING↗
DOE OSTI2023

Electron scattering with ethane adsorbed on rare gas multilayers: Hole transfer, coulomb decay, and ion dissociation

Positive ion desorption following electron impact dissociative ionization of ethane adsorbed on Ar, Kr, and Xe multilayers has been studied as a function of incident electron energy from threshold to 100 eV. Based on the dependence of ion yields on the identity of the rare gas, it is likely that the majority of ethane molecules undergo indirect ionization following hole transfer from the ionized underlying rare gas. Further, this has also been corroborated by density of states calculations showing the energetic alignment of the outer valence states of ethane and the condensed rare gas ionization energies. Due to the near-resonant nature of charge transfer for single-hole states, the ethane molecular ion is excited to different final ionic states on different rare gases, which leads to differences in ion desorption yields and branching ratios. The quantitative yields increase with increasing ionization energy gap between the rare gas and ethane, in the order Ar > Kr >Xe. The large increase in yields from 25 eV onwards for all rare gases is likely due to the formation and decay of two-hole states on neighboring rare gas and ethane molecules due to interatomic and intermolecular Coulomb decay (ICD) and not electron transfer mediated decay (ETMD). The ICD and ETMD pathways become accessible when the incoming electron has sufficient energy to excite the inner valence ns level of the rare gas to a Rydberg state or ionize it. The experimental findings are supported by calculations of thresholds, density of states for the final configurations of these processes, and coupling strengths for hole transfer between ethane and rare gases. The fragment ion branching ratios vary with energy from threshold to about 35 eV, showing the fragmentation pattern changes with the mode of hole transfer and availability of excess energy. Sigma C–C bonds are more likely to break than C–H bonds in the mid-20 eV range, and this effect is most pronounced for Xe, followed by Kr, and then Ar.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Wide bandgap semiconductor materials and devices

The technological and societal impacts of electronic devices based on Ge, Si, and compound semiconductors like GaAs have been profound, fueling the decades long quest in identifying ever-larger bandgap semiconductors to untap new applications and possibilities. Specifically, an increase in the bandgap leads to shorter wavelength emission and an increased breakdown electric field, which has direct consequences for solid-state lighting like light-emitting diodes (LEDs) and laser diodes (LDs) from the visible (blue-green, blue, and violet) and beyond (UV and deep-UV) spectral range and for radically improved power devices supported by a higher intrinsic breakdown strength. Wide bandgap (WBG) semiconductors represent the frontier of materials that satisfy these criteria and include group IV, III–V, and II–VI material families like SiC (3.2 eV), GaN (3.4 eV), and ZnO (3.4 eV), respectively. With even larger bandgaps exceeding 4 eV, ultrawide bandgap (UWBG) semiconductors include diamond, III-nitrides incorporating Al and B (e.g., AlN, BN, and AlGaN), and sesquioxides like Ga 2 O 3 and (Al,Ga) 2 O 3 . These materials span widely varying stages of technological maturity, with SiC and GaN platforms among the most mature with commercially available devices in RF and high-power electronics, while other platforms such as Ga 2 O 3 rapidly advancing and poised to enable new UV and deep-UV optoelectronic devices. This Special Topic on Wide Bandgap Semiconductor Materials and Devices covers broad research subtopics on WBG and UWBG materials that span bulk crystals, epitaxy and substrate technologies, fundamental defect science, and doping, as well as electronic and optoelectronic device fabrication and characterization. Here, we highlight works from the collection, which we categorize by material platform of SiC, III-nitrides, and Ga 2 O 3 and related alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Use of a Mylar filter to eliminate vacuum ultraviolet pulse pileup in low-energy x-ray measurements

We describe a method to reduce vacuum ultraviolet (VUV) pulse pileup (PPU) in x-ray pulse-height Silicon Drift Detector (SDD) signals. An Amptek FAST SDD, with C1 (Si 3 N 4 ) window, measures bremsstrahlung emitted from PFRC-2 plasma to extract the electron temperature (T e ) and density (n e ). The C1 window has low transmissivity for photons with energy below 200 eV though will transmit some VUV and soft x-ray photons, which PFRC-2 plasmas abundantly emit. Multi-VUV-photon PPU contaminates the interpretation of x rays with energy > 100 eV, particularly in a low-energy exponential tail. The predicted low transmissivity of ~1 μm thick Mylar [polyethylene terephthalate (PET)] to photons of energy <100 eV led to the selection of Mylar as the candidate filter to reduce VUV PPU. Experiments were conducted on an x-ray tube with a graphite target and on a quasi-Maxwellian tenuous plasma (n e ~ 10 9 cm –3 ) with effective temperatures reaching 1500 eV. A Mylar filter thickness of 850 nm is consistent with the results. The Mylar-filter-equipped SDD was then used on the PFRC-2 plasma, showing a substantial reduction in the low-energy x-ray signal, supporting our hypothesis of the importance of VUV PPU. Here, we describe the modeling and experiments performed to characterize the effect of the Mylar filter on SDD measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Portable diagnostic package for Thomson scattering and optical emission spectroscopy on Princeton field-reversed configuration 2 (PFRC 2)

An Advanced Research Projects Agency-Energy funded diagnostic system has been deployed to the Princeton field-reversed configuration 2 (PFRC-2) device, located at Princeton Plasma Physics Laboratory. The Portable Diagnostic Package (PDP), designed at Oak Ridge National Laboratory, allows for the measurement of Thomson Scattering (TS) for electron density and temperature and Optical Emission Spectroscopy (OES) for ion temperature, impurity density, and ion velocity. A tunable spectrometer on the PDP with three gratings provides the flexibility to measure low (1 eV) and high (1000 eV) electron temperature ranges from TS. Additionally, using a second spectrometer, the OES diagnostic can survey light emission from various ion excitation levels for wide wavelength ranges. The electron density (<2 × 10 19 m –3 ) of plasmas generated in PFRC-2 has been below the PDP TS discrimination threshold, which has made TS signal detection challenging against a high-background of laser stray light. The laser stray light was iteratively reduced by making modifications to the entrance and exit geometry on PFRC-2. Rayleigh scattering experiments on PFRC have yielded the TS discrimination sensitivity to be >1 × 10 20 m –3 for the PDP. A recently implemented narrow-band notch spectral filter that masks the second harmonic 532 nm Nd:YAG laser wavelength has increased the system’s TS light discrimination sensitivity 65 times compared to the instance when the notch filter was not implemented. The hardware implementation including design changes to the flight tubes and Brewster windows will be discussed, along with results from Rayleigh and rotational Raman scattering sensitivity analyses, which were used to establish a quantitative figure of merit on the system performance. Further, the Raman scattering calibration with the notch filter has improved the PDP electron density threshold to 1 ± 0.5 × 10 18 m –3 .

47 OTHER INSTRUMENTATION↗
DOE OSTI2024

First-principles study of defects and doping limits in CaO

Calcium oxide (CaO) is a promising host for quantum defects because of its ultrawide bandgap and potential for long spin coherence times. Using hybrid functional calculations, we investigate the intrinsic point defects and how they limit Fermi-level positions and doping in CaO. We find calcium and oxygen vacancies to be the most common intrinsic defects, acting as compensating acceptors and donors, respectively. Oxygen interstitials are also prevailing under O-rich conditions and act as compensating donors. Due to compensation by these defects, O-poor conditions are required to dope CaO n-type, while O-rich conditions are required for p-type doping. We find that, at room temperature, intrinsic CaO can only achieve Fermi-level positions between 1.76 eV above the valence-band maximum (VBM) and 1.73 eV below the conduction-band minimum (CBM). If suitable shallow dopants are found, the allowed range of Fermi levels would increase to between VBM + 0.53 eV and CBM − 0.27 eV and is set by the compensating intrinsic defects. Additionally, we study hydrogen impurities, and show that hydrogen will not only limit p-type doping but can also act as shallow donor when substituting oxygen (HO defects).

Physics↗
DOE OSTI2025

Low-energy electron driven reactions in 2-bromo-5-nitrothiazole

Thiazole derivatives are biologically relevant molecules, used also in pharmaceutical applications. Herein, we report results for electron attachment to 2-bromo-5-nitrothiazole (BNT) in the gas phase. Employing two crossed electron–molecule beam experiments, we determined the efficiency curves of various fragment anions as a function of the initial electron energy between about 0 and 10 eV as well as the emission angle and kinetic energy distributions of Br− and NO2− ions formed from a resonance near 4 eV. The experiments were supported by quantum chemical calculations, exploring possible dissociation pathways along with their reaction energies. We also compared the electron attachment characteristics of BNT with those of the native thiazole molecule by performing electron attachment experiments and calculations for this molecule as well. Compared to thiazole, which is primarily degraded only by electrons with kinetic energies between about 5 and 10 eV, BNT is susceptible to low-energy electrons near 0 eV with enhanced cross section for (dissociative) electron attachment. However, although BNT offers two localization sites with high electron affinity (Br and NO2 moieties), we do not find the corresponding anions as the dominant negatively charged species formed upon electron attachment. Instead, the reaction channels with an abstraction of Br and NO2 as neutral radicals prevail, accompanied by the opening of the thiazole ring due to the relatively weak C–S bond.

Chen, Jiakuan (ORCID:0009000729608641)↗
DOE OSTI2025

Formation and optical properties of indium nanoparticle arrays for deep-UV plasmonics

We utilize a combined computational-experimental approach to examine the influence of indium nanoparticle (NP) array distributions on deep-ultraviolet (UV) plasmon resonances. For photon energies < 5.7 eV, analysis of ellipsometric spectra reveals an increase in silicon reflectance induced by indium NP arrays on silicon. For various energies in the range 5.7–7.0 eV, a decrease in reflectance is induced by the NP arrays. Similar trends in reflectance are predicted from finite-difference time-domain (FDTD) simulations using NP size distributions extracted from atomic-force micrographs as input. In addition, in the energy range of 7.4–9.2 eV, the FDTD simulations reveal reflectance minima, characteristic of localized surface plasmon resonances. Here, electron energy-loss spectroscopy collected from individual indium NPs reveals the presence of LSPR at ≈ 8 eV, further supporting the promise of indium NP arrays on silicon for deep-UV plasmonics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First lithium experiments in HIDRA and evidence of helium retention during quasi-steady-state stellarator plasma operations

Recent experiments in Hybrid Illinois Device for Research and Applications (HIDRA) have had operational discharges between t discharge = 60 and 1000 s using electron cyclotron resonant heating (ECRH) of the plasma. This means that quasi-steady-state plasma discharges reach conditions to study long-pulse plasma material interactions (PMIs). The newly commissioned HIDRA-Material Analysis Test-stand PMI diagnostic is used to place a drop of lithium onto a heated tungsten surface, transfer the sample in-vacuo and expose it in a helium plasma. Helium is of interest as there is an open question to whether lithium will be able to remove helium ash in real fusion devices. The introduction of the W-Li sample in HIDRA resulted in evaporation of lithium into the helium plasma during a 600 s pulse and caused a reduction of over 90% in neutral pressure during the discharge. It was also observed that the plasma density and temperature increased by over 2.5 times. Using spectroscopy and a helium collisional radiative model, the peak temperature and density of the helium plasma can be monitored during the discharge. During lithium evaporation, as significant lithium ionization occurs, there is a 85% drop in the HIDRA vessel neutral pressure, despite a constant flow rate of He gas. This reduction in neutral pressure is supported by spectroscopy data with corresponding reductions in He I line intensities (587 nm, 667 nm, 706 nm, and 728 nm), as well as those of other impurities. At one point in the discharge a lithium plasma is created, as indicated by an increase in Li + emission and a complete reduction in He + emission, but the electron density jumps from ne = 3 × 10 18 m –3 to over ne = 8 × 10 18 m –3 while the core temperature stays relatively constant between Te = 16 eV and 20 eV. Once lithium has completely evaporated from the sample and the majority of the ionized lithium has diffused from the plasma to the vessel walls, pressure and spectroscopy data paired with He collisional radiative model calculations shows a re-establishment of a helium plasma in a low recycling regime. In this regime, the density drops down to ne = 2 × 10 18 m –3 and the electron temperature increases from T e = 20 eV to over T e = 50 eV indicating an increase in helium heating efficiency. This is also indicated by the He+ emission re-establishing and having a higher intensity. Here, we show the results from the first lithium campaign in HIDRA. In the presence of lithium, and in particular when lithium ions are present, the helium disappears from the plasma via an as of yet unknown complex relationship that needs to be further studied. The most likely explanation is that the lithium ions are distributed around the vessel and able to trap helium to the surface turning HIDRA into a large gettering surface. These results have potential implications on future plasma facing component design using liquid lithium for impurity and recycling control using limiters and divertors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Relic neutrino decay solution to the excess radio background

Abstract The excess radio background detected by ARCADE 2 represents a puzzle within the standard cosmological model. There is no clear viable astrophysical solution, and therefore, it might indicate the presence of new physics. Radiative decays of a relic neutrino ν_i (either i=1, or i=2, or i=3) into a sterile neutrino ν_ s, assumed to be quasi-degenerate, provide a solution that currently evades all constraints posed by different cosmological observations and reproduces very well the ARCADE 2 data. We find a very good fit to the ARCADE 2 data with best fit values τ_i = 1.46 × 10^21 s and Δ m_i = 4.0 × 10^-5 eV, where τ_i is the lifetime and Δ m_i is the mass difference between the decaying active neutrino and the sterile neutrino. On the other hand, if relic neutrino decays do not explain ARCADE 2 data, then these place a stringent constraint Δ m_i^3/2τ_i ≳ 2 × 10^14 eV^3/2 s in the range 1.4 × 10^-5 eV<Δ m_i < 2.5 × 10^-4 eV. The solution also predicts a stronger 21 cm absorption global signal than the predicted one from the ΛCDM model, with a contrast brightness temperature T_21 = -238^+21_-20 mK (99% C.L.) at redshift z≃ 17. This is in mild tension with the even stronger signal found by the EDGES collaboration, T_21 = - 500^+200_-500 mK, suggesting that this might have been overestimated, possibly receiving a contribution from some unidentified foreground source.

Astronomy & Astrophysics↗
DOE OSTI2020

Selective bond scission in formic acid by low-energy electrons

We report recent results of mass-resolved anion fragment momentum imaging experiments to investigate dissociative electron attachment to formic acid, for incident energies between 5 eV and 9 eV. A remarkable site-selectivity is found for a resonance at 8.5 eV by comparing anion fragment yields for two deuterated isotopologues of formic acid. This results in an H – fragment from the O-H bond of the transient anion, with negligible contribution from C-H break. In contrast, a lower-energy resonance at 7.1 eV dissociates by C–H or O–H break to produce H – and the neutral radicals HOCO or HCOO.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Measurement of the mean excitation energy of liquid argon

The mean excitation energy (I-value) of liquid argon is a critical input for energy estimation in neutrino oscillation experiments. It is measured to be 199 +4 -5 eV using the range of 402.2 MeV protons from the Fermilab Linac. This compares to the author's recent evaluation of (197 ± 7) eV based on a combination of an oscillator strength distribution analysis, gaseous argon range measurements, sparse stopping power data on solid argon, and an extrapolation of data on the effect of phase from other substances. Using all sources of information, we recommend a value of (198 ± 4) eV for liquid argon, which is significantly higher than 188 eV, from ICRU-37's gaseous argon evaluation, commonly used in Monte Carlo codes such as Geant4.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Coordinating the electric vehicle transition and electricity grid decarbonization in the U.S. is not essential to achieving substantial long-term carbon dioxide emissions reductions

Abstract How quickly the US can decarbonize light-duty vehicle (LDV) transportation depends on the rates of change of electric vehicle (EV) sales, stock turnover, and grid decarbonization. We build a stock turnover model to assess how sensitive achieving 2050 LDV decarbonization targets is to these rates. We estimate carbon dioxide (CO 2 ) reductions of 70%–85% by 2050, including emissions from vehicles and upstream electricity generation, provided that new vehicle sales transition to 100% EVs and substantial grid decarbonization are accomplished by 2050. This result is robust to continuation of long-term trends of increasing vehicle longevity, and to whether the timing of EV sales growth and grid decarbonization are coordinated. If the two key goals are met, the annual contribution of EV electricity use to CO 2 emissions will be small over the entire period.

Leard, Benjamin↗
DOE OSTI2020

Observation of intravalley phonon scattering of 2s excitons in MoSe 2 and WSe 2 monolayers

Abstract We present a high-resolution resonance Raman study of hBN encapsulated MoSe 2 and WSe 2 monolayers at 4 K using excitation energies from 1.6 eV to 2.25 eV. We report resonances with the WSe 2 A2s and MoSe 2 A2s and B2s excited Rydberg states despite their low oscillator strength. When resonant with the 2s states we identify new Raman peaks which are associated with intravalley scattering between different Rydberg states via optical phonons. By calibrating the Raman scattering efficiency and separately constraining the electric dipole matrix elements, we reveal that the scattering rates for k = 0 optical phonons are comparable for both 1s and 2s states despite differences in the envelope functions. We also observe multiple new dispersive Raman peaks including a peak at the WSe 2 A2s resonance that demonstrates non-linear dispersion and peak-splitting behavior that suggests the dispersion relations for dark excitonic states at energies near the 2s state are extremely complex.

Materials Science↗
DOE OSTI2026

Importance of finite-size corrections for accurate ab initio modeling of carrier capture at semiconductor defects: A case study of substitutional C N in GaN

In ab initio studies of carrier-capture processes in defective semiconductor materials, the single-effective-mode formalism and the static-coupling approximation have become the predominant theoretical approaches for determining carrier-capture coefficients. The single-mode formalism relies on accurate nonequilibrium defect energies obtained from density-functional theory (DFT), where required inputs are a series of configurationally displaced, defect-containing supercells obtained using an interpolative ansatz, and where the DFT outputs are corresponding total energies that have traditionally been postprocessed using a long-established ground-state formulation of finite-size corrections and defect-formation energies. This formulation remains commonly used even though the defects that form a configuration-coordinate (CC) diagram typically exist as structures that are displaced from the ground state. To remedy this inconsistency, Kumagai has recently proposed novel methods for implementing finite-size corrections specifically intended for DFT calculations of the defect energies used to construct CC diagrams and implement the single-mode formalism [Y. Kumagai, Phys. Rev. B 107, L220101 (2023)]. Kumagai's approach builds on the latest finite-size-correction methods introduced to describe vertical charge-state transitions for charge-localizing point defects in semiconductors and insulators [T. Gake et al., Phys. Rev. B 101, 020102 (2020); S. Falletta et al., Phys. Rev. B 102, 041115 (2020)]. The newly identified finite-size artifact treated in these studies is the polarization charge induced on a configurationally frozen defect and its subsequent interaction with a vertical transition in charge state. In this work, we evaluate Kumagai's proposed methodology by applying it in a high-precision DFT study of carrier capture by substitutional C N in GaN, a well-characterized and technologically relevant defect and material. We have rigorously calculated C N defect energies across various supercell sizes for each defect configuration and charge state on the hole-capture CC diagram of C N (𝑞=−1), enabling a direct comparison of the slopes of the defect energies versus inverse cell size with those predicted by Kumagai. The most consequential prediction of Kumagai's method is that these slopes distinctly vary as the square of the linear-interpolation parameter used to construct the nonequilibrium defect configurations. Our results quantitatively support this prediction. Moreover, with these new finite-size corrections and multiple-cell-size DFT calculations in place, we find that the classical energy barrier for hole capture by C N (𝑞=−1) in GaN decreases to 0.092–0.127 eV. This finding confirms the recent ≈ 0.1 eV prediction of Reshchikov based on the weak temperature dependence for hole capture observed in photoluminescence experiments [M. A. Reshchikov, J. Appl. Phys. 129, 121101 (2021)]. These results stand in stark contrast to previously calculated barriers of 0.486 and 0.73 eV, which also used the single-mode formalism but were obtained by instead using ground-state-based finite-size corrections. Our reduced classical barrier for capture increases the temperature-dependent hole-capture coefficient of a C N (𝑞=−1) defect by more than two to four orders of magnitude for temperatures of 100–600 K, compared to the previous 0.486 eV results. While other defects may not be as dramatically affected as here, we suggest that incorporating proper finite-size corrections for the vertical-transition-like states embedded within CC diagrams is an essential, yet previously unrecognized, component of accurate modeling of carrier-capture when using the single-effective-mode formalism.

dielectric properties↗
DOE OSTI2020

Absolute dissociative electron attachment cross-section measurement of difluoromethane

Dissociative electron attachment (DEA) to difluoromethane (CH 2 F 2 ) has been studied in the electron energy range of 0 to 16 eV. Two resonant states around 2 and 11.4 eV leading to three different fragment anions (F - , CHF - , and F 2 - ) are observed. Ion-yield curves of the negative ions help us to locate the position of the resonant states. In the ion-yield curve of F - ions, one small hump near 9.8 eV followed by a peak around 15.2 eV is also observed. Absolute DEA cross sections of the F - ion is measured by using the well-known relative flow technique. Dissociation channels associated with each resonant states are identified by density-functional theory (DFT) calculations of the threshold energies. The theory matches quite well within the experimental uncertainty.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Comprehensive anisotropic linear optical properties of the Weyl semimetals TaAs and NbAs

We report that TaAs and NbAs are two of the earliest identified Weyl semimetals that possess many intriguing optical properties, such as chirality-dependent optical excitations and giant second harmonic generation (SHG). Linear and nonlinear optics have been employed as tools to probe the Weyl physics in these crystals. Here, we extend these studies to address two important aspects: determining the complete anisotropic dielectric response and exploring if and how they can reveal essential Weyl physics. We determine the complete anisotropic dielectric functions of TaAs and NbAs by combining spectroscopic ellipsometry and density functional theory (DFT). Parameterized Lorentz oscillators are reported from 1.2 - 6 eV (experiment) and 0 - 6 eV (DFT), and good agreement is shown between them. Both linear and nonlinear optical properties have been previously reported to reveal Weyl physics. We suggest that strong optical resonances from trivial bands are the likely origin of the large optical SHG previously reported at these energies. Furthermore, by comparing the contribution of a small k -space centered around the Weyl cones with the total linear dielectric function, we find that these contributions are highly anisotropic and are < 25% of the total dielectric function below 0.5 eV; abov1 eV, these contributions are negligible. Thus, the study of Weyl physics using optical techniques requires very low energies, and even there, a careful assessment is required in distinguishing the much smaller contributions of the Weyl bands from the dominant contributions of the trivial bands and Drude response to the total dielectric function.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quaternary MgSiN 2 -GaN alloy semiconductors for deep UV applications

Ultrawide direct band gap semiconductors hold great promise for deep ultraviolet optoelectronic applications. Here we evaluate the potential of MgSiN 2 -GaN alloys for this purpose. Although MgSiN 2 itself has an indirect gap ~0.4 eV below its direct gap of ~6.5 eV, its different sign lattice mismatch from GaN in two different basal plane directions could avoid the tensile strain which limits Al x Ga 1–x N on GaN for high x. Two octet-rule-preserving structures (with space groups Pmn2 1 and P1n1) of a 50% alloy of MgSiN 2 and GaN are investigated and are both found to have gaps larger than 4.75 eV using quasiparticle self-consistent GW calculations. Both are nearly direct gap in the sense that the indirect gap is less than 0.1 eV lower than the direct gap. Furthermore, their mixing energies are positive yet small, with values of 8 (31) meV/atom for Pmn2 1 (P1n1), indicating only a small driving force toward phase separation.

36 MATERIALS SCIENCE↗