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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Microstructure Generation via Generative Adversarial Network for Heterogeneous, Topologically Complex 3D Materials

Using a large-scale, experimentally captured 3D microstructure dataset, we implement the generative adversarial network (GAN) framework to learn and generate 3D microstructures of solid oxide fuel cell electrodes. The generated microstructures are visually, statistically, and topologically realistic, with distributions of microstructural parameters, including volume fraction, particle size, surface area, tortuosity, and triple phase boundary density, being highly similar to those of the original microstructure. These results are compared and contrasted with those from an established, grain-based generation algorithm (DREAM.3D). Importantly, simulations of electrochemical performance, using a locally resolved finite element model, demonstrate that the GAN generated microstructures closely match the performance distribution of the original, while DREAM.3D leads to significant differences. Finally, the ability of the generative machine learning model to recreate microstructures with high fidelity suggests that the essence of complex microstructures may be captured and represented in a compact and manipulatable form.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Multi deep learning-based stochastic microstructure reconstruction and high-fidelity micromechanics simulation of time-dependent ceramic matrix composite response

A multi deep learning-based framework is developed for efficient, automated microstructure reconstruction and generation of stochastic representative volume elements (SRVEs) with periodic boundary conditions (PBCs) for accurate modeling of ceramic matrix composite (CMC) response. The methodology comprises a convolutional neural network coupled with regression layers to act as a vanilla regression network for semantic segmentation of the microstructure, allowing accurate characterization of the phases and their distributions at the microscale. Scanning electron microscope and confocal microscope are used to obtain C/SiNC and SiC/SiNC CMCs micrographs for vanilla regression testing. Microstructure variability in terms of fiber volume fraction and porosity are quantified through the output regression layer, ensuring accurate representation of material variability in SRVE construction. Generative adversarial network (GAN) and its variants are designed to produce high-fidelity SRVE, spanning CMCs microstructure variability space. A circular padding algorithm is developed to generate SRVEs with PBCs during training of GANs. The accuracy of the generated SRVEs is established through micromechanics simulations, where an efficient formulation of the high-fidelity generalized methods of cells (HFGMC) approach is used to compute the effective mechanical properties. Furthermore, an iterative algorithm is implemented in the HFGMC solver to simulate time-dependent deformation of SiC/SiNC subjected to creep loading conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Adversarial sampling of unknown and high-dimensional conditional distributions

Many engineering problems require the prediction of realization-to-realization variability or a refined description of modeled quantities. In that case, it is necessary to sample elements from unknown high-dimensional spaces with possibly millions of degrees of freedom. While there exist methods able to sample elements from probability density functions (PDF) with known shapes, several approximations need to be made when the distribution is unknown. In this paper the sampling method, as well as the inference of the underlying distribution, are both handled with a data-driven method known as generative adversarial networks (GAN), which trains two competing neural networks to produce a network that can effectively generate samples from the training set distribution. In practice, it is often necessary to draw samples from conditional distributions. When the conditional variables are continuous, only one (if any) data point corresponding to a particular value of a conditioning variable may be available, which is not sufficient to estimate the conditional distribution. This work handles this problem using an a priori estimation of the conditional moments of a PDF. Herein, two approaches, stochastic estimation, and an external neural network are compared for computing these moments; however, any preferred method can be used. The algorithm is demonstrated in the case of the deconvolution of a filtered turbulent flow field. It is shown that all the versions of the proposed algorithm effectively sample the target conditional distribution with minimal impact on the quality of the samples compared to state-of-the-art methods. Additionally, the procedure can be used as a metric for the diversity of samples generated by a conditional GAN (cGAN) conditioned with continuous variables.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Epitaxial columnar growth of strain-free antiferromagnetic Weyl semimetal Mn 3 Sn on wurtzite c -plane GaN/Al 2 O 3 (0001)

Weyl semimetal thin films with excellent crystalline quality are of great interest for antiferromagnetic spintronics. Mn 3 Sn is one Weyl semimetal with great properties and promise for exciting science and applications. It has proven very challenging, however, to grow Mn 3 Sn thin films with smooth surfaces, negligible strain, and excellent crystallinity. In this work, we discuss the successful preparation of epitaxial Mn 3 Sn (0001)-oriented thin films via molecular beam epitaxial growth on c -plane wurtzite GaN which was grown by MBE on Al 2 O 3 (0001). We present the reflection high energy electron diffraction analysis along with x-ray diffraction in order to demonstrate the crystalline quality of the film, and we give atomic models to explain the epitaxial orientation relationships between the crystal lattices of the substrate, GaN layer, and Mn 3 Sn layer. Importantly, we discuss the film lattice parameters as compared to expected values, demonstrating negligible strain both in-plane and out-of-plane . Atomic force microscopy reveals an epitaxial columnar growth mode characterized by flat-top-mesa islands, while scanning tunneling microscopy shows the atomically smooth surfaces of the mesa-top structures. Finally, Rutherford backscattering informs the stoichiometry of the film as well as the layer thicknesses.

Chiral antiferromagnetic material↗
DOE OSTI2026

Transforming E-Waste Into Strategic Resources: Techno-Economic Analysis of Gallium and By-products Recovery from LEDs via Bioleaching

The growing demand for gallium in optoelectronics and renewable energy applications raises concerns about supply security and production sustainability. This study evaluates the techno-economic feasibility of recovering gallium and by-products (copper and nickel) from waste GaN-based LEDs via bioleaching. A process flowsheet encompassing transportation, robotic disassembly, ball milling, bioleaching, solvent extraction/electrowinning, and refining was modeled. Based on mass balance analysis, more than 53 tons of LED waste are required annually to yield 1 kg of gallium alongside substantial copper and nickel co-products. Preliminary techno-economic analysis (TEA) shows an average total cost (ATC) of 6.84 USD/kg metal when costs are allocated by mass-weighted economic value (market price) fraction, corresponding to 6.75 USD/kg for copper, 15.91 USD/kg for nickel, and 470.95 USD/kg for gallium. For gallium, direct operational costs account for more than 70% of the cost. Monte Carlo simulations further quantify cost uncertainties under market price fluctuations. This work represents the first TEA of gallium recovery from GaN-based LEDs and highlights potential pathways for future cost reduction.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Computational Insights into Phase Equilibria Between Wide-Gap Semiconductors and Contact Materials

Novel wide-band-gap semiconductors are needed for next-generation power electronics, but there is a gap between a promising material and a functional device. Finding stable (metal) contacts is one of the major challenges that is currently dealt with mainly via trial and error. Herein, we computationally investigate the thermochemistry and phase coexistence at the junction between three wide-gap semiconductors, ..beta..-Ga2O3, GeO2, and GaN, and possible contact materials. The pool of possible contacts includes 47 elemental metals and a set of 4 common, n-type transparent conducting oxides (ZnO, TiO2, SnO2, and In2O3). We use first-principles thermodynamics to model the Gibbs free energies of chemical reactions as a function of gas pressure (pO2/pN2) and equilibrium temperature. We deduce whether a semiconductor/contact interface will be stable at relevant conditions or a chemical reaction between them is to be expected, possibly influencing the long-term reliability and performance of devices. We generally find that most elemental metals tend to oxidize or nitridize and form various interface oxide/nitride layers. Exceptions include select late- and post-transition metals and, in the case of GaN, also the alkali metals, which are predicted to exhibit stable coexistence, although in many cases at relatively low gas partial pressures. Similar is true for the transparent conducting oxides, for which, in most cases, we predict a preference toward forming ternary oxides when in contact with ..beta..-Ga2O3 and GeO2. The only exception is SnO2, which we find to form stable contacts with both oxides. Finally, we show how the same approach can be used to predict gas partial pressure vs temperature phase diagrams to help direct synthesis of ternary compounds. We believe these results provide a valuable guidance in selecting contact materials to wide-gap semiconductors and suitable growth conditions.

contact materials↗
DOE OSTI2021

In situ microbeam surface X-ray scattering reveals alternating step kinetics during crystal growth

The stacking sequence of hexagonal close-packed and related crystals typically results in steps on vicinal {0001} surfaces that have alternating A and B structures with different growth kinetics. However, because it is difficult to experimentally identify which step has the A or B structure, it has not been possible to determine which has faster adatom attachment kinetics. Here we show that in situ microbeam surface X-ray scattering can determine whether A or B steps have faster kinetics under specific growth conditions. We demonstrate this for organo-metallic vapor phase epitaxy of (0001) GaN. X-ray measurements performed during growth find that the average width of terraces above A steps increases with growth rate, indicating that attachment rate constants are higher for A steps, in contrast to most predictions. Overall, our results have direct implications for understanding the atomic-scale mechanisms of GaN growth and can be applied to a wide variety of related crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Oxynitrides enabled photoelectrochemical water splitting with over 3,000 hrs stable operation in practical two-electrode configuration

Solar photoelectrochemical reactions have been considered one of the most promising paths for sustainable energy production. To date, however, there has been no demonstration of semiconductor photoelectrodes with long-term stable operation in a two-electrode configuration, which is required for any practical application. Herein, we demonstrate the stable operation of a photocathode comprising Si and GaN, the two most produced semiconductors in the world, for 3,000 hrs without any performance degradation in two-electrode configurations. Measurements in both three- and two-electrode configurations suggest that surfaces of the GaN nanowires on Si photocathode transform in situ into Ga-O-N that drastically enhances hydrogen evolution and remains stable for 3,000 hrs. First principles calculations further revealed that the in-situ Ga-O-N species exhibit atomic-scale surface metallization. This study overcomes the conventional dilemma between efficiency and stability imposed by extrinsic cocatalysts, offering a path for practical application of photoelectrochemical devices and systems for clean energy.

14 SOLAR ENERGY↗
DOE OSTI2022

Super-resolving microscopy images of Li-ion electrodes for fine-feature quantification using generative adversarial networks

Abstract For a deeper understanding of the functional behavior of energy materials, it is necessary to investigate their microstructure, e.g., via imaging techniques like scanning electron microscopy (SEM). However, active materials are often heterogeneous, necessitating quantification of features over large volumes to achieve representativity which often requires reduced resolution for large fields of view. Cracks within Li-ion electrode particles are an example of fine features, representative quantification of which requires large volumes of tens of particles. To overcome the trade-off between the imaged volume of the material and the resolution achieved, we deploy generative adversarial networks (GAN), namely SRGANs, to super-resolve SEM images of cracked cathode materials. A quantitative analysis indicates that SRGANs outperform various other networks for crack detection within aged cathode particles. This makes GANs viable for performing super-resolution on microscopy images for mitigating the trade-off between resolution and field of view, thus enabling representative quantification of fine features.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Ultrafast hot-hole injection modifies hot-electron dynamics in Au/p-GaN heterostructures

A fundamental understanding of hot-carrier dynamics in photo-excited metal nanostructures is needed to unlock their potential for photodetection and photocatalysis. Despite numerous studies on the ultrafast dynamics of hot electrons, so far, the temporal evolution of hot holes in metal-semiconductor heterostructures remains unknown. Here, we report ultrafast (t < 200 fs) hot-hole injection from Au nanoparticles into the valence band of p-type GaN. The removal of hot holes from below the Au Fermi level is observed to substantially alter the thermalization dynamics of hot electrons, reducing the peak electronic temperature and the electron-phonon coupling time of the Au nanoparticles. First-principles calculations reveal that hot-hole injection modifies the relaxation dynamics of hot electrons in Au nanoparticles by modulating the electronic structure of the metal on timescales commensurate with electron-electron scattering. Overall, these results advance our understanding of hot-hole dynamics in metal-semiconductor heterostructures and offer additional strategies for manipulating the dynamics of hot carriers on ultrafast timescales. Photo-excited gold nanoparticles are shown to provide ultrafast and efficient hot-hole injection to the valence band of p-type GaN, substantially altering hot-electron dynamics in the nanoparticles and forming a basis to design hot-hole-based optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Band alignments and polarization properties of the Zn-IV-nitrides

Zn-IV-nitrides have a range of potential applications in electronic and optoelectronic devices and can be integrated with currently used III-nitride semiconductors and their alloys. Using hybrid density functional theory, we examine band gaps, band offsets, and polarization properties of the Zn-IV-nitrides and the ramifications of these properties on heterointerfaces formed between the Zn-IV-nitrides and III-nitrides. Here, we find a type-II band alignment between ZnGeN 2 and GaN, where the valence band of GaN is 0.28 eV above the valence band of ZnGeN 2 . Heterostructures between Zn-IV-nitrides and III-nitrides result in interface charges that allow for novel heterostructures and increased control over polarization fields. We find that an interface between In x Ga 1-x N and ZnGeN 2 can lead to zero interfacial polarization charge; however, the band alignments are unfavorable for carrier confinement in light-emitting devices. At the interface between AlN and ZnSiN 2 , we predict a large two-dimensional electron gas to form, confined to the ZnSiN 2 layer.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High-resolution planar electron beam induced current in bulk diodes using high-energy electrons

Understanding the impact of high-energy electron radiation on device characteristics remains critical for the expanding use of semiconductor electronics in space-borne applications and other radiation harsh environments. Here in this paper, we report on in situ measurements of high-energy electron radiation effects on the hole diffusion length in low threading dislocation density homoepitaxial bulk n-GaN Schottky diodes using electron beam induced current (EBIC) in high-voltage scanning electron microscopy mode. Despite the large interaction volume in this system, quantitative EBIC imaging is possible due to the sustained collimation of the incident electron beam. This approach enables direct measurement of electron radiation effects without having to thin the specimen. Using a combination of experimental EBIC measurements and Monte Carlo simulations of electron trajectories, we determine a hole diffusion length of 264 ± 11 nm for n-GaN. Irradiation with 200 kV electron beam with an accumulated dose of 24 × 10 16 electrons cm -2 led to an approximate 35% decrease in the minority carrier diffusion length.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Hybrid BaTiO 3 /SiN x /AlGaN/GaN lateral Schottky barrier diodes with low turn-on and high breakdown performance

In this Letter, we demonstrate hybrid GaN lateral Schottky barrier diodes with enhanced breakdown characteristics and a low turn-on voltage. These diodes incorporate a lateral Schottky barrier in combination with a high permittivity material beneath the field plate, enabling high average breakdown fields and a low turn-on voltage. Average electric fields up to 2.38 MV/cm were achieved for devices with an anode–cathode spacing of 4 μm, while maintaining with a turn-on voltage of 0.48 V. In contrast, SiN x /AlGaN/GaN control lateral Schottky diodes displayed an average breakdown field of ~0.7 MV/cm for devices with similar dimensions with a turn-on voltage of 0.46 V. The use of a high-permittivity dielectric can more effectively utilize the high breakdown fields in wide bandgap materials by proper management of the electric field. This demonstration provides an innovative way to integrate high-permittivity materials with GaN lateral devices for improved breakdown and resistance characteristics.

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

Few-cycle optical field breakdown and damage of gallium oxide and gallium nitride

Both gallium oxide and gallium nitride have great potential for use as high power transparent conducting oxide materials for a wide range of optoelectronic applications. It is, therefore, important to determine the dynamic optical field breakdown for these materials. Here, we report laser damage thresholds for Ga 2 O 3 and GaN using 9 fs few-cycle pulses with a center wavelength near 760 nm. We determine laser-induced damage thresholds (LIDTs) for both single pulse and multi-pulse exposures, with multi-pulse LIDT showing significant reduction compared to single pulse LIDT (in some cases, >50%), possibly due to laser-induced defects. We show that Ga 2 O 3 and GaN have an ultrafast optical field breakdown of 23 and 18 GV/m when nearly polarized along their [010] and [111] planes, respectively, extending their suitability for high power applications to the ultrashort pulse regime. To accurately characterize the excited carrier density criteria in which apparent laser damage occurs, carrier excitation dynamics for the entire laser pulse interaction were simulated using a modified Keldysh ionization model. For the measured single-shot threshold fluences, the plasma critical density was surpassed by 2 orders of magnitude and 2D finite-difference time-domain simulations were employed to understand the pulse interaction near the surface.

Tripepi, Michael↗
DOE OSTI2022

Record >10 MV/cm mesa breakdown fields in Al 0.85 Ga 0.15 N/Al 0.6 Ga 0.4 N high electron mobility transistors on native AlN substrates

The ultra-wide bandgap of Al-rich AlGaN is expected to support a significantly larger breakdown field compared to GaN, but the reported performance thus far has been limited by the use of foreign substrates. In this Letter, the material and electrical properties of Al 0.85 Ga 0.15 N/Al 0.6 Ga 0.4 N high electron mobility transistors (HEMT) grown on a 2-in. single crystal AlN substrate are investigated, and it is demonstrated that native AlN substrates unlock the potential for Al-rich AlGaN to sustain large fields in such devices. We further study how Ohmic contacts made directly to a Si-doped channel layer reduce the knee voltage and increase the output current density. High-quality AlGaN growth is confirmed via scanning transmission electron microscopy, which also reveals the absence of metal penetration at the Ohmic contact interface and is in contrast to established GaN HEMT technology. Two-terminal mesa breakdown characteristics with 1.3 μm separation possess a record-high breakdown field strength of ~11.5 MV/cm for an undoped Al 0.6 Ga 0.4 N-channel layer. The breakdown voltages for three-terminal devices measured with gate-drain distances of 4 and 9 μm are 850 and 1500 V, respectively.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

III-Nitride p-down green (520 nm) light emitting diodes with near-ideal voltage drop

We demonstrate p-down green emitting LEDs with low turn-on voltage enabled by efficient tunnel junctions. Due to the polarization field alignment in the (In,Ga)N/GaN interface with the p-down orientation, the electrostatic depletion barrier for electron and hole injection is reduced when compared with the conventional p-up LEDs. A single (In,Ga)N/GaN heterostructure quantum well active region with a GaN homojunction tunnel junction exhibited very low forward operating voltage of 2.42 V at 20 A/cm 2 with a peak electroluminescence emission wavelength of 520 nm for current densities above 100 A/cm 2 . Furthermore, the bottom tunnel junction with minimal voltage drop enabled excellent hole injection into the bottom p-GaN layer.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Increasing the mobility and power-electronics figure of merit of AlGaN with atomically thin AlN/GaN digital-alloy superlattices

Alloy scattering in random AlGaN alloys drastically reduces the electron mobility and, therefore, the power-electronics figure of merit. As a result, Al compositions greater than 75% are required to obtain even a twofold increase in the Baliga figure of merit compared to GaN. However, beyond approximately 80% Al composition, donors in AlGaN undergo the DX transition, which makes impurity doping increasingly more difficult. Moreover, the contact resistance increases exponentially with the increase in Al content, and integration with dielectrics becomes difficult due to the upward shift of the conduction band. Atomically thin superlattices of AlN and GaN, also known as digital alloys, are known to grow experimentally under appropriate growth conditions. These chemically ordered nanostructures could offer significantly enhanced figure of merit compared to their random alloy counterparts due to the absence of alloy scattering, as well as better integration with contact metals and dielectrics. In this work, we investigate the electronic structure and phonon-limited electron mobility of atomically thin AlN/GaN digital-alloy superlattices using first-principles calculations based on density-functional and many-body perturbation theory. The bandgap of the atomically thin superlattices reaches 4.8 eV, and the in-plane (out-of-plane) mobility is 369 (452) cm 2 V -1 s -1 . Using the modified Baliga figure of merit that accounts for the dopant ionization energy, here we demonstrate that atomically thin AlN/GaN superlattices with a monolayer sublattice periodicity have the highest modified Baliga figure of merit among several technologically relevant ultra-wide bandgap materials, including random AlGaN, β-Ga 2 O 3 , cBN, and diamond.

36 MATERIALS SCIENCE↗