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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Plasma Pressure Distribution of Ions and Electrons in the Inner Magnetosphere During CIR Driven Storms Observed During Arase Era

Here, using Arase observations of the inner magnetosphere during 26 CIR-driven geomagnetic storms with minimum Sym-H between –33 and –86 nT, we investigated ring current pressure development of ions (H + , He + , O + ) and electron during prestorm, main, early recovery and late recovery phases as a function of L-shell and magnetic local time. It is found that during the main and early recovery phase of the storms the ion pressure is asymmetric in the inner magnetosphere, leading to a strong partial ring current. The ion pressure becomes symmetric during the late recovery phase. H + ions with energies of ~20–50 keV and ~50–100 keV contribute more to the ring current pressure during the main phase and early/late recovery phase, respectively. O + ions with energies of ~10–20 keV contribute significantly during main and early recovery phase. These are consistent with previous studies. The electron pressure was found to be asymmetric during the main, early recovery and late recovery phase. The electron pressure peaks from midnight to the dawn sector. Electrons with energy of <50 keV contribute to the ring current pressure during the main and early recovery phase of the storms. Overall, the electron contribution to the total ring current is found to be ~11% during the main and early recovery phases. However, the electron contribution is found to be significant (~22%) in the 03–09 MLT sector during the main and early recovery phase. The results indicate an important role of electrons in the ring current build up.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Modeling the Contribution of Precipitation Loss to a Radiation Belt Electron Dropout Observed by Van Allen Probes

A drift-diffusion model is used to simulate the low-altitude electron distribution, accounting for azimuthal drift, pitch angle diffusion, and atmospheric backscattering effects during a rapid electron dropout event on 21st August 2013, at L = 4.5. Additional external loss effects are introduced during times when the low-altitude electron distribution cannot be reproduced by diffusion alone. Here, the model utilizes low-altitude electron count rate data from five POES/MetOp satellites to quantify pitch angle diffusion rates. Low-altitude data provides critical constraint on the model because it includes the drift loss cone region where the electron distribution in longitude is highly dependent on the balance between azimuthal drift and pitch angle diffusion. Furthermore, a newly derived angular response function for the detectors onboard POES/MetOp is employed to accurately incorporate the bounce loss cone measurements, which have been previously contaminated by electrons from outside the nominal field-of-view. While constrained by low-altitude data, the model also shows reasonable agreement with high-altitude data. Pitch angle diffusion rates during the event are quantified and are faster at lower energies. Precipitation is determined to account for all of the total loss observed for 450 keV electrons, 88% for 600 keV and 38% for 900 keV. Predictions made in the MeV range are deemed unreliable as the integral energy channels E3 and P6 fail to provide the necessary constraint at relativistic energies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Quasilinear Analysis in the Source Region of Jovian Hectometric Emission Associated With Upward Electron Beams

Abstract Intense upward electron beams were measured by the Juno JADE instrument in the northern hemisphere, low‐latitude auroral zone source region. In this study we report on how these electron beams interact with plasma near and within the Jovian hectometric (HOM) emission (1 MHz 5 MHz) source region. Within the source region large upward loss cones are observed in the northern polar region at radial distances of 2Rj, magnetic latitude of . Intense, narrow electron beams ( 3 keV) are then observed, but within one second wave‐particle scattering is observed, filling the loss cone to energies 50 keV. These energies persist for several seconds before fading, leaving an empty loss cone again. The loss cone provides a free‐energy source for HOM emission resulting from the cyclotron maser instability. We use quasilinear analysis to examine the generation of HOM and the dynamics of wave‐particle interaction of the electron beams with HOM, and the generation via Landau interaction of whistler mode emission. The dynamic spectrum of the HOM emission generated by the loss‐cone electrons as well as that of the low‐frequency whistler‐mode waves generated by the up‐going electron beam can be constructed by quasilinear theory, which compare well with observation. The saturated state of the energetic electron velocity distribution function constructed via quasilinear theory also compare reasonably with observation.

Yoon, P. H. [Institute for Physical Science and Te↗
DOE OSTI2024

Free-electron crystals for enhanced X-ray radiation

Abstract Bremsstrahlung—the spontaneous emission of broadband radiation from free electrons that are deflected by atomic nuclei—contributes to the majority of X-rays emitted from X-ray tubes and used in applications ranging from medical imaging to semiconductor chip inspection. Here, we show that the bremsstrahlung intensity can be enhanced significantly—by more than three orders of magnitude—through shaping the electron wavefunction to periodically overlap with atoms in crystalline materials. Furthermore, we show how to shape the bremsstrahlung X-ray emission pattern into arbitrary angular emission profiles for purposes such as unidirectionality and multi-directionality. Importantly, we find that these enhancements and shaped emission profiles cannot be attributed solely to the spatial overlap between the electron probability distribution and the atomic centers, as predicted by the paraxial and non-recoil theory for free electron light emission. Our work highlights an unprecedented regime of free electron light emission where electron waveshaping provides multi-dimensional control over practical radiation processes like bremsstrahlung. Our results pave the way towards greater versatility in table-top X-ray sources and improved fundamental understanding of quantum electron-light interactions.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Syntrophus conductive pili demonstrate that common hydrogen-donating syntrophs can have a direct electron transfer option

Syntrophic interspecies electron exchange is necessary for the stable functioning of diverse anaerobic microbial communities. Hydrogen/formate interspecies electron transfer (HFIT), in which H 2 and/or formate function as diffusible electron carriers, has been considered to be the primary mechanism for electron transfer because most common syntrophs were thought to lack biochemical components, such as electrically conductive pili (e-pili), necessary for direct interspecies electron transfer (DIET). Herein we report that Syntrophus aciditrophicus, one of the most intensively studied microbial models for HFIT, produces e-pili and can grow via DIET. Heterologous expression of the putative S. aciditrophicus type IV pilin gene in Geobacter sulfurreducens yielded conductive pili of the same diameter (4 nm) and conductance of the native S. aciditrophicus pili and enabled long-range electron transport in G. sulfurreducens. S. aciditrophicus lacked abundant c-type cytochromes often associated with DIET. Pilin genes likely to yield e-pili were found in other genera of hydrogen/formate-producing syntrophs. The discovery that DIET is a likely option for diverse syntrophs that are abundant in many anaerobic environments necessitates a reexamination of the paradigm that HFIT is the predominant mechanism for syntrophic electron exchange within anaerobic microbial communities of biogeochemical and practical significance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Photoferrotrophy and phototrophic extracellular electron uptake is common in the marine anoxygenic phototroph Rhodovulum sulfidophilum

Photoferrotrophy allows anoxygenic phototrophs to use reduced iron as an electron donor for primary productivity. Recent work shows that freshwater photoferrotrophs can use electrons from solid-phase conductive substances via phototrophic extracellular electron uptake (pEEU), and the two processes share the underlying electron uptake mechanism. However, the ability of marine phototrophs to perform photoferrotrophy and pEEU, and the contribution of these processes to primary productivity is largely unknown. To fill this knowledge gap, we isolated 15 new strains of the marine anoxygenic phototroph Rhodovulum sulfidophilum on electron donors such as acetate and thiosulfate. We observed that all of the R. sulfidophilum strains isolated can perform photoferrotrophy. Furthermore, we chose strain AB26 as a representative strain to study further, and find that it can also perform pEEU from poised electrodes. We show that during pEEU, AB26 transfers electrons to the photosynthetic electron transport chain. Furthermore, systems biology-guided mutant analysis shows that R. sulfidophilum AB26 uses a previously unknown diheme cytochrome c protein, which we call EeuP, for pEEU but not photoferrotrophy. Homologs of EeuP occur in a range of widely distributed marine microbes. Overall, these results suggest that photoferrotrophy and pEEU contribute to the biogeochemical cycling of iron and carbon in marine ecosystems.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Electronic correlations and flattened band in magnetic Weyl semimetal candidate Co 3 Sn 2 S 2

The interplay between electronic correlations and topological protection may offer a rich avenue for discovering emergent quantum phenomena in condensed matter. However, electronic correlations have so far been little investigated in Weyl semimetals (WSMs) by experiments. Here, we report a combined optical spectroscopy and theoretical calculation study on the strength and effect of electronic correlations in a magnet Co 3 Sn 2 S 2 . The electronic kinetic energy estimated from our optical data is about half of that obtained from single-particle ab initio calculations in the ferromagnetic ground state, which indicates intermediate-strength electronic correlations in this system. Furthermore, comparing the energy and side-slope ratios between the interband-transition peaks at high energies in the experimental and single-particle-calculation-derived optical conductivity spectra with the bandwidth-renormalization factors obtained by many-body calculations enables us to estimate the Coulomb-interaction strength (U ~ 4 eV) in Co 3 Sn 2 S 2 . Besides, a sharp experimental optical conductivity peak at low energy, which is absent in the single-particle-calculation-derived spectrum but is consistent with the optical conductivity peaks obtained by many-body calculations with U ~ 4 eV, indicates that an electronic band connecting the two Weyl cones is flattened by electronic correlations and emerges near the Fermi energy in Co 3 Sn 2 S 2 . Our work paves the way for exploring flat-band-generated quantum phenomena in WSMs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Vacuum laser acceleration of super-ponderomotive electrons using relativistic transparency injection

Abstract Intense lasers can accelerate electrons to very high energy over a short distance. Such compact accelerators have several potential applications including fast ignition, high energy physics, and radiography. Among the various schemes of laser-based electron acceleration, vacuum laser acceleration has the merits of super-high acceleration gradient and great simplicity. Yet its realization has been difficult because injecting free electrons into the fast-oscillating laser field is not trivial. Here we demonstrate free-electron injection and subsequent vacuum laser acceleration of electrons up to 20 MeV using the relativistic transparency effect. When a high-contrast intense laser drives a thin solid foil, electrons from the dense opaque plasma are first accelerated to near-light speed by the standing laser wave in front of the solid foil and subsequently injected into the transmitted laser field as the opaque plasma becomes relativistically transparent. It is possible to further optimize the electron injection/acceleration by manipulating the laser polarization, incident angle, and temporal pulse shaping. Our result also sheds light on the fundamental relativistic transparency process, crucial for producing secondary particle and light sources.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Electron correlation and incipient flat bands in the Kagome superconductor CsCr 3 Sb 5

Correlated kagome materials exhibit a compelling interplay between lattice geometry, electron correlation, and topology. In particular, the flat bands near the Fermi level provide a fertile playground for novel many-body states. Here we investigate the electronic structure of CsCr 3 Sb 5 using high-resolution angle-resolved photoemission spectroscopy and ab-initio calculations. Our results suggest that Cr 3d electrons are intrinsically incoherent, showing strong electron correlation amplified by Hund’s coupling. Notably, we identify incipient flat bands close to the Fermi level, which are expected to significantly influence the electronic properties of the system. Across the density-wave-like transition at 55 K, we observe a drastic enhancement of the electron scattering rate, which aligns with the semiconducting-like property at high temperatures. These findings establish CsCr 3 Sb 5 as a strongly correlated Hund’s metal with incipient flat bands near the Fermi level, which provides an electronic basis for understanding its novel properties compared to the weakly correlated AV 3 Sb 5 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Towards isolated attosecond electron bunches using ultrashort-pulse laser-solid interactions

We investigate MeV-level attosecond electron bunches from ultrashort-pulse laser-solid interactions through similarities between experimental and simulated electron energy spectra. We show measurements of the bunch duration and temporal structure from particle-in-cell simulations. The experimental observation of such bunches favors specular reflection direction when focusing the laser pulse onto a subwavelength boundary of thick overdense plasmas at grazing incidence. Particle-in-cell simulation further reveals that the attosecond duration is a result of ultra-thin (~tenth of a micron) gaps of zero electromagnetic energy density in the modulated reflected radiation, while the bunching (locally peaked electron concentration) comes from the highly-directional electron angular distribution acquired by the electrons in a grazing incidence setup. To isolate a single electron bunch, we perform simulations using 1-cycle laser pulses and analyze the effect of carrier-envelop phase with particle tracking. The duration of the electron bunch can be further decreased by increasing the laser intensity and the focal spot size, while its direction can be changed by tuning the preplasma density gradient.

High-harmonic generation↗
DOE OSTI2023

Mapping the influence of ligand electronics on the spectroscopic and 1 O 2 sensitization characteristics of Pd( ii ) biladiene complexes bearing phenyl–alkynyl groups at the 2- and 18-positions

Photodynamic therapy (PDT) is a promising treatment for certain cancers that proceeds via sensitization of ground state 3 O 2 to generate reactive 1 O 2 . Classic macrocyclic tetrapyrrole ligand scaffolds, such as porphyrins and phthalocyanines, have been studied in detail for their 1 O 2 photosensitization capabilities. Despite their compelling photophysics, these systems have been limited in PDT applications because of adverse biological side effects. Conversely, the development of non-traditional oligotetrapyrrole ligands metalated with palladium (Pd[DMBil1]) have established new candidates for PDT that display excellent biocompatibility. Herein, the synthesis, electrochemical, and photophysical characterization of a new family of 2,18-bis(phenylalkynyl)-substituted Pd II 10,10-dimethyl-5,15-bis(pentafluorophenyl)-biladiene (Pd[DMBil2-R]) complexes is presented. These second generation biladienes feature extended conjugation relative to previously characterized Pd II biladiene scaffolds (Pd[DMBil1]). We show that these new derivatives can be prepared in good yield and, that the electronic nature of the phenylalkynyl appendages dramatically influence the Pd II biladiene photophysics. Extending the conjugation of the Pd[DMBil1] core through installation of phenylacetylene resulted in a ~75 nm red-shift of the biladiene absorption spectrum into the phototherapeutic window (600–900 nm), while maintaining the Pd II biladiene's steady-state spectroscopic 1 O 2 sensitization characteristics. Varying the electronics of the phenylalkyne groups via installation of electron donating or withdrawing groups dramatically influences the steady-state spectroscopic and photophysical properties of the resulting Pd[DMBil2-R] family of complexes. The most electron rich variants (Pd[DMBil2-N(CH3)2]) can absorb light as far red as ~700 nm but suffer from significantly reduced ability to sensitize formation of 1 O 2 . By contrast, Pd[DMBil2-R] derivatives bearing electron withdrawing functionalities (Pd[DMBil2-CN] and Pd[DMBil2-CF3]) display 1 O 2 quantum yields above 90%. The collection of results we report suggest that excited state charge transfer from more electron-rich phenyl-alkyne appendages to the electron deficient biladiene core circumvents triplet sensitization. The spectral and redox properties, as well as the triplet sensitization efficiency of each Pd[DMBil2-R] derivative is considered in relation to the Hammett value (σp) for each biladiene's R-group. More broadly, the results reported in this study clearly demonstrate that biladiene redox properties, spectral properties, and photophysics can be perturbed greatly by relatively minor alterations to biladiene structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Side chain engineering in indacenodithiophene- co -benzothiadiazole and its impact on mixed ionic–electronic transport properties

Organic semiconductors are increasingly being decorated with hydrophilic solubilising chains to create materials that can function as mixed ionic–electronic conductors, which are promising candidates for interfacing biological systems with organic electronics. While numerous organic semiconductors, including p- and n-type materials, small molecules and polymers, have been successfully tailored to encompass mixed conduction properties, common to all these systems is that they have been semicrystalline materials. Here, we explore how side chain engineering in the nano-crystalline indacenodithiophene-co-benzothiadiazole (IDTBT) polymer can be used to instil ionic transport properties and how this in turn influences the electronic transport properties. This allows us to ultimately assess the mixed ionic–electronic transport properties of these new IDTBT polymers using the organic electrochemical transistor as the testing platform. Using a complementary experimental and computational approach, we find that polar IDTBT derivatives can be infiltrated by water and solvated ions, they can be electrochemically doped efficiently in aqueous electrolyte with fast doping kinetics, and upon aqueous swelling there is no deterioration of the close interchain contacts that are vital for efficient charge transport in the IDTBT system. Despite these promising attributes, mixed ionic–electronic charge transport properties are surprisingly poor in all the polar IDTBT derivatives. Albeit a “negative” result, this finding clearly contradicts established side chain engineering rules for mixed ionic–electronic conductors, which motivated our continued investigation of this system. We eventually find this anomalous behaviour to be caused by increasing energetic disorder in the polymers with increasing polar side chain content. We have investigated computationally how the polar side chain motifs contribute to this detrimental energetic inhomogeneity and ultimately use the learnings to propose new molecular design criteria for side chains that can facilitate ion transport without impeding electronic transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Electron–electrophile coupled dinitrogen reduction in a cerium– meta -tetraphenolate system: a computational study

The use of lanthanide complexes for catalytic dinitrogen reduction is a new development in homogeneous catalysis. Density functional theory calculations on our recently reported cerium phenolate catalyst [K 2 Ce 2 (sol) 4 (mTP) 2 ] (mTP = {(OC 6 H 2 - 2- t Bu-4-Me) 2 CH} 2 - 1,3-C 6 H 4 ; sol = OMe 2 here; THF in the experiment) have been undertaken to elucidate the reduction, activation and silylation steps at the bound dinitrogen molecule, in the presence of the reductant, potassium metal (K 0 ) and the electrophile Me 3 SiCl (TMSCl). Out of the total of six electron reductions required to cleave the N 2 , the first two-electron reduction step was found to be highly disfavoured unless potassium cations (K + ) are included, upon which the step is rendered strongly exergonic; N–Si bond formation at the two-electron stage is predicted to be unfavourable. The three-electron-reduced N 2 -adduct is found to be at the reductive activation limit in the absence of added electrophiles, which can form N-element bonds and lower the overall charge. Added electron density beyond three-electron reduction no longer localises on N 2 , preventing formal N 2 4− formation. A pathway in which both K 0 and Me 3 SiCl work in concert was modelled, and six sequential reduction–silylation steps were calculated, showing how the N–N bond is cleaved after the third reduction, eventually releasing two equivalents of N(SiMe 3 ) 3 , and regenerating the starting complex with the highest barrier of any step being 22 kcal mol −1 . We establish alkali metal coordination and coupled electron–electrophile transfer as key factors in the design of rare-earth-mediated dinitrogen functionalisation.

Ahmad, Shahbaz [Univ. of Manchester (United Kingdo↗
DOE OSTI2026

Deciphering the Conflict Between Ion and Electron Percolating Networks in Solid-State Battery Cathodes

High-energy- and power-density solid state batteries require an optimal cathode composition and microstructural arrangement of cathode active material, solid-state electrolyte, conductive carbon, and binder to simultaneously support lithium-ion transport, electron conduction, and storage capacity. The ion and electron conducting phases in solid-state cathodes counteract each other's percolating networks as their mass ratios increase or decrease relative to each other. Here, we investigate targeted mass ratio variations of argyrodite solid electrolyte and two different types of conductive carbon (particles and fibers) in composite LiNi0.8Mn0.1Co0.1O2 (NMC811) solid-state cathodes to ascertain the ionic-electronic tradeoffs in cathode performance. Through ionic and electronic conductivity measurements on composite cathodes, as well as rate-testing and cycling performance in full cells, it is shown that the conductive carbon fibers form a percolative electronic network within the composite at a lower mass ratio (3-5 wt%) than particulate carbon (>5 wt%). The threshold to achieve electronic percolation coincides with higher accessible capacity in the cathode as the active material particles become electronically connected. However, carbon loadings beyond this percolation threshold lead to increased ion transport resistance, arising from disruptions to ionic conduction pathways and degraded contact at the interface between the electrolyte and active materials. Imaging, spectroscopy, and physics-based models quantitatively describe the relationship between carbon and electrolyte compositions and the cell's capacity and rate performance through percolation theory. This work demonstrates the importance of quantitatively understanding percolating networks in solid-state cells and that strategic engineering of conductive carbon morphologies can further increase the energy- and power-density of solid-state cells.

25 ENERGY STORAGE↗
DOE OSTI2026

Suprathermal electron transport studies in radio-frequency-heated tokamak plasmas

This contribution reports on the study of suprathermal electron radial transport enhancement in the presence of electron-heating radio-frequency waves, such as electron-cyclotron waves or lower-hybrid waves. Since suprathermal electrons emit hard X-rays from Bremsstrahlung, experimental data from hard X-ray measurements are used to follow their dynamics. In particular, electron-cyclotron power modulation experiments performed in TCV show that this transport depends on the total electron-cyclotron power. These results are corroborated by experimentally constrained Fokker-Planck simulations [J. Cazabonne et al, Plasma Phys. Control. Fusion 65, 104001 (2023)]. Similar experiments have been performed in WEST with lower-hybrid waves, and are reported for the first time. Preliminary analyses show potential evidence of suprathermal electron transport, but no clear dependence on wave power nor photon energy at this stage.

Cazabonne, Jean [CEA, IRFM, Saint Paul Lez Durance↗
DOE OSTI2020

Direct electron acceleration in multi-kilojoule, multi-picosecond laser pulses

The physics mechanism behind the acceleration of electrons to energies much higher than the laser ponderomotive potential is reported. While electrons with these energies have been observed for the last twenty years at the one percent level, it is only with the recent advent of high power lasers with extended pulse durations, large focal spots, and high intensities that significant numbers (>10%) of the so-called “superponderomotive” electrons have been observed. Evidence is provided that the dominant acceleration mechanism of superponderomotive electrons is direct acceleration by the electromagnetic (EM) wave of the laser as they co-propagate in an under-dense plasma; one-dimensional particle-in-cell simulations yield electron spectra with typically ten times the ponderomotive temperature. Direct acceleration requires tens of plasma wavelengths of under-dense plasma, as well as pulse durations of tens of plasma periods, conditions that can be found in large focal spot multi-picosecond laser pulses. It is shown that the plasma simply provides the source of accelerated electrons and a variety of methods to inject a significant population of electrons into the EM waves at relativistic energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Mixed quantum–classical approach to model non-adiabatic electron–nuclear dynamics: Detailed balance and improved surface hopping method

We develop a density matrix formalism to describe coupled electron–nuclear dynamics. To this end, we introduce an effective Hamiltonian formalism that describes electronic transitions and small (quantum) nuclear fluctuations along a classical trajectory of the nuclei. Using this Hamiltonian, we derive equations of motion for the electronic occupation numbers and for the nuclear coordinates and momenta. We show that, in the limit, when the number of nuclear degrees of freedom coupled to a given electronic transition is sufficiently high (i.e., the strong decoherence limit), the equations of motion for the electronic occupation numbers become Markovian. Furthermore, the transition rates in these (rate) equations are asymmetric with respect to the lower-to-higher energy transitions and vice versa. In thermal equilibrium, such asymmetry corresponds to the detailed balance condition. We also study the equations for the electronic occupations in the non-Markovian regime and develop a surface hopping algorithm based on our formalism. To treat the decoherence effects, we introduce additional “virtual” nuclear wave packets whose interference with the “real” (physical) wave packets leads to the reduction in coupling between the electronic states (i.e., decoherence) as well as to the phase shifts that improve the accuracy of the numerical approach. Remarkably, the same phase shifts lead to the detailed balance condition in the strong decoherence limit.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

High electron mobility of Al x Ga1− x N evaluated by unfolding the DFT band structure

We calculate the alloy-disorder-limited electron mobility of AlxGa1−xN from first principles. AlxGa1−xN is a technologically important ultra-wide-bandgap alloy with promise in light emitting diodes and high-power transistors. Alloying introduces statistical disorder, which causes electrons to scatter between different crystal-momentum states, leading to a reduction in mobility for intermediate alloy compositions. The corresponding lifetime, which appears as an energy broadening in the band structure, can be evaluated by unfolding the band structure from the supercell basis to the primitive-cell basis. We fit the first-principles band broadening with a model scattering potential and evaluate the low-field electron mobility using the semiclassical Boltzmann transport equation in the relaxation-time approximation. Our calculated mobility is in agreement with experimental values. We also find the lowest alloy-scattering electron mobility (total electron mobility) across the entire composition range to be 186 cm2/V s (136 cm2/V s), which is comparable to the highest electron mobility predicted in the competitor system, β-(AlxGa1−x)2O3. Our results elucidate the intrinsic limits imposed by alloy disorder on electron transport in AlxGa1−xN.

Pant, Nick (ORCID:0000000254506045)↗