Search NASA⌕ Search

SEARCH · Search NASA

Results for “Carrier diffusions”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

264 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Role of carbon and hydrogen in limiting n -type doping of monoclinic ( Al x Ga 1 – x ) 2 O 3

In this study, we use hybrid density functional calculations to assess n -type doping in monoclinic ( Al x Ga 1 – x ) 2 O 3 alloys. We focus on silicon, the most promising donor dopant, and study the structural properties, formation energies, and charge-state transition levels of its various configurations. We also explore the impact of carbon and hydrogen, which are common impurities in metal-organic chemical vapor deposition (MOCVD). In Ga 2 O 3 , Si Ga is an effective shallow donor, but in Al 2 O 3 Si Al acts as a DX center with a ( + / – ) transition level in the band gap. Interstitial hydrogen acts as a shallow donor in Ga 2 O 3 but behaves as a compensating acceptor in n -type Al 2 O 3 . Interpolation indicates that Si is an effective donor in ( Al x Ga 1 – x ) 2 O 3 up to 70% Al, but it can be compensated by hydrogen already at 1% Al. We also assess the diffusivity of hydrogen and study complex formation. Si cation – H complexes have relatively low binding energies. Substitutional carbon on a cation site acts as a shallow donor in Ga 2 O 3 , but can be stable in a negative charge state in ( Al x Ga 1 – x ) 2 O 3 when x > 5 % . Substitutional carbon on an oxygen site ( C O ) always acts as an acceptor in n -type ( Al x Ga 1 – x ) 2 O 3 , but will incorporate only under relatively oxygen-poor conditions. C O – H complexes can actually incorporate more easily, explaining observations of carbon-related compensation in Ga 2 O 3 grown by MOCVD. We also investigate C cation – H complexes, finding they have high binding energies and act as compensating acceptors when x > 56 % ; otherwise the hydrogen just passivates the unintentional carbon donors. C-H complex formation explains why MOCVD-grown Ga 2 O 3 can exhibit record-low free-carrier concentrations, in spite of the unavoidable incorporation of carbon. Our study highlights that, while Si is in principle a suitable shallow donor in ( Al x Ga 1 – x ) 2 O 3 alloys up to high Al compositions, control of unintentional impurities is essential to avoid compensation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Gramicidin and chlorhexidine encapsulated in bicontinuous microemulsions: Antimicrobial activity performance and their impact on self‐assembly

The utility of bicontinuous microemulsions (BMEs) as carriers of the antimicrobial peptide (AMP) gramicidin D and antiseptic chlorhexidine was investigated for possible topical delivery to chronic wounds. The two water-insoluble solutes dissolved in pre-formed one-phase BMEs of Water/Polysorbate 80/Limonene/Ethanol/Glycerol and Water/Aerosol-OT (AOT)/Polysorbate 85/Isopropyl Myristate and an AOT/Polysorbate 85 Winsor-III system, achieving gramicidin and chlorhexidine concentrations of 1.0 wt% and 0.5% individually and 0.5% and 0.3% in mixtures at 22°C, respectively. Small-angle neutron scattering measurements demonstrated that both solutes decreased surfactant interfacial activity and increased interfacial fluidity for the Polysorbate 80 system. For the AOT/Polysorbate 85 systems, ellipsoidal aggregates consisting of gramicidin and likely adsorbed surfactant and oil formed, while chlorhexidine enhanced the surface activity of surfactants. According to bioassays performed on artificial skin, the incorporation of melittin, gramicidin, and chlorhexidine in general enhanced the bioactivity of Polysorbate 80 BMEs for 24 h treatment against relevant antibiotic-resistant bacteria found on skin relative to controls. Yet, BME treatments were less effective than aqueous melittin control, in contrast to well diffusion bioassays performed previously. The results reflect the strong impact of AMPs and antiseptics on BME structure and dynamics and the complexity of formulating BMEs for optimal antimicrobial activity.

antimicrobial peptides↗
DOE OSTI2020

The Bright Side and Dark Side of Hybrid Organic–Inorganic Perovskites

The previously developed bistable amphoteric native defect (BAND) model is used for a comprehensive explanation of the unique photophysical properties and for understanding the remarkable performance of perovskites as photovoltaic materials. It is shown that the amphoteric defects in the donor (acceptor) configuration capture a fraction of photoexcited electrons (holes) dividing them into two groups: higher-energy bright and lower-energy dark electrons (holes). The spatial separation of the dark electrons and dark holes and the k-space separation of the bright and dark charge carriers reduce electron-hole recombination rates, emulating the properties of an ideal photovoltaic material with a balanced, spatially separated transport of electrons and holes. The BAND model also offers a straightforward explanation for the exceptional insensitivity of the photovoltaic performance of polycrystalline perovskite films to structural and optical inhomogeneities. The blue-shifted radiative recombination of bright electrons and holes results in a large anti-Stokes effect that provides a quantitative explanation for the spectral dependence of the laser cooling effect measured in perovskite platelets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Machine-learning and first-principles investigation of lightweight medium-entropy alloys for hydrogen-storage applications

The transition to a low-carbon economy demands efficient and sustainable energy-storage solutions, with hydrogen emerging as a promising clean-energy carrier and with metal hydrides recognized for their hydrogen-storage capacity. Here, we leverage machine learning (ML) to predict hydrogen-to-metal (H/M) ratios and solution energy by incorporating thermodynamic parameters and local lattice distortion (LLD) as key features. Our best-performing ML model provides improvements to H/M ratios and solution energies over a broad class of medium-entripy alloys (easily extendable to multi-principal-element alloys), such as Ti–Nb-X (X = Mo, Cr, Hf, Ta, V, Zr) and Co–Ni-X (X = Al, Mg, V). Ti–Nb–Mo alloys reveal compositional effects in H-storage behavior, in particular Ti, Nb, and V enhance H-storage capacity, while Mo reduces H/M and hydrogen weight percent by 40–50 %. We attributed results in molybdenum-rich alloys to slow hydrogen kinetics, as validated by our pressure-composition-temperature (PCT) isotherm experiments on pure Ti and Ti 5 Mo 95 alloys. Density functional theory (DFT) and molecular dynamics (MD) simulations also confirm that Ti and Nb promote H diffusion, whereas Mo hinders it, highlighting the interplay between electronic structure, lattice distortions, and hydrogen uptake. Notably, our Gradient Boosting Regression model identifies LLD as a critical factor in H/M predictions. Here, to aid material selection, we present two periodic tables illustrating elemental effects on (a) H 2 wt% and (b) solution energy, derived from ML, and provide a reference for identifying alloying elements that enhance hydrogen solubility and storage.

08 HYDROGEN↗
DOE OSTI2023

Solvent and A-Site Cation Control Preferred Crystallographic Orientation in Bromine-Based Perovskite Thin Films

Preferred crystallographic orientation in polycrystalline films is desirable for efficient charge carrier transport in metal halide perovskites and semiconductors. However, the mechanisms that determine the preferred orientation of halide perovskites are still not well understood. In this work, we investigate crystallographic orientation in lead bromide perovskites. We show that the solvent of the precursor solution and organic A-site cation strongly affect the preferred orientation of the deposited perovskite thin films. Specifically, we show that the solvent, dimethylsulfoxide, influences the early stages of crystallization and induces preferred orientation in the deposited films by preventing colloidal particle interactions. Additionally, the methylammonium A-site cation induces a higher degree of preferred orientation than the formamidinium counterpart. We use density functional theory to show that the lower surface energy of the (100) plane facets in methylammonium-based perovskites, compared to the (110) planes, is the reason for the higher degree of preferred orientation. In contrast, the surface energy of the (100) and (110) facets is similar for formamidinium-based perovskites, leading to lower degree of preferred orientation. Furthermore, we show that different A-site cations do not significantly affect ion diffusion in bromine-based perovskite solar cells but impact ion density and accumulation, leading to increased hysteresis. Our work highlights the interplay between the solvent and organic A-site cation which determine crystallographic orientation and plays a critical role in the electronic properties and ionic migration of solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Effects of Polymer Morphology on Solvent and Catalyst Accessibility during Polyethylene and Polystyrene Autoxidation

Efficient catalytic deconstruction of plastics requires facile solvent and catalyst access to polymer substrates to minimize mass transfer effects. Autoxidation using Co(II) acetate, Mn(II) acetate, and a radical carrier in acetic acid is a promising strategy to deconstruct mixed plastic waste, yet the role of polymer morphology in governing solvent and catalyst accessibility remains poorly understood. Here, in situ simultaneous small- and wide-angle X-ray scattering (SAXS/WAXS), complemented by X-ray fluorescence (XRF) imaging and high-pressure differential scanning calorimetry (DSC), were used to elucidate interactions between acetic acid, a Co/Mn catalyst solution, and semicrystalline polyethylene (PE) and amorphous polystyrene (PS) from room temperature to 160 °C. In PE, acetic acid and catalyst access were confined to amorphous regions and cryomilled particle interfaces at room temperature, while crystalline lamellae remained intact after soaking for up to 34 h. Increasing temperature enabled solvent uptake into PE, followed by solvent-assisted softening above 100 °C, and a modest melting-point depression that removed lamellar transport barriers upon melting. Conversely for PS, acetic acid penetrated the glassy polymer without inducing chain mobility until the glass transition was reached, above which the observed structural changes were consistent with enhanced segmental mobility which enabled bulk penetration. These results suggest that polymer morphology and thermally activated physical transitions arising from diffusion and polymer–solvent interactions can influence whether autoxidation of plastics is transport-limited or kinetically controlled, providing a framework for aligning reaction conditions with reaction outcomes.

09 BIOMASS FUELS↗
DOE OSTI2020

Controlled release of entrapped nanoparticles from thermoresponsive hydrogels with tunable network characteristics

Thermoresponsive hydrogels have been studied intensively for creating smart drug carriers and controlled drug delivery. Understanding the drug release kinetics and corresponding transport mechanisms of nanoparticles (NPs) in a thermoresponsive hydrogel network is the key to the successful design of smart drug delivery systems. Here, we construct a mesoscopic model of rigid NPs entrapped in a hydrogel network in an aqueous solution, where the hydrogel network is formed by cross-linked semiflexible polymers of thermoresponsive poly(N-isopropylacrylamide) (PNIPAM). By varying the temperature crossing the lower critical solution temperature of PNIPAM, we can significantly change the hydrogel network characteristics. We systematically investigate how the matrix porosity and the nanoparticle size affect the transport kinetics of NPs at different temperatures. Quantitative results on the mean-squared displacement and the van Hove displacement distributions of NPs show that all NPs entrapped in the smart hydrogels undergo subdiffusion at both low and high temperatures. For a coil state, the transport of NPs in the hydrogels can be enhanced by decreasing the matrix porosity of the polymer network and NPs' size. However, when the solution temperature is increased above the critical temperature, the hydrogel network collapses following the coil-to-globule transition, with the NPs tightly trapped in some local regions inside the hydrogels. Consequently, the NP diffusion coefficient can be reduced by two orders of magnitude, or the diffusion processes can even be completely stopped. These findings provide new insights for designing controlled drug release from stimuli-responsive hydrogels, including autonomously switch on/off drug release in response to physical and chemical stimuli.

42 ENGINEERING↗
DOE OSTI2023

Giant interfacial spin Hall angle from Rashba-Edelstein effect revealed by the spin Hall Hanle process

The Rashba-Edelstein effect (REE), which generates interfacial spin polarization and subsequent spin current, is a compelling spin-charge conversion mechanism for spintronic applications, since it’s not limited by the elemental spin-orbit couplings. In this work we demonstrate REE at Pt/ferroelectric interfaces by showing a positive correlation between polarization and effective spin Hall angle in the recently elucidated spin Hall Hanle effects (SHHE), in which a Larmor precession of spin polarization in a diffusion process from the interface manifest as magnetoresistance and Hall effect. We show that REE leads to a large enhancement of the effective spin Hall angle of ferroelectric interface Pt/h-LuFeO 3 compared with that of Pt/Al 2 O 3 , without obvious differences in the spin relaxation time. Modeling using SHHEs involving REE as an additional source of interfacial polarization suggests that REE can lead to an interfacial spin Hall angle (0.4 ± 0.1) in Pt/h-LuFeO 3 that is one order of magnitude larger than the bulk value of Pt. Our results demonstrate that a ferroelectric interface can produce large spin-charge conversion and that SHHEs are a sensitive tool for characterizing interfacial spin-transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Understanding the origin of Tabula Rasa-induced defects in n-type Cz c-Si: The case of nitrogen atmosphere

Phosphorus-doped Czochralski-grown silicon (Cz-Si) has been gaining market share in the large-scale manufacturing of high-efficiency silicon (Si)-based photovoltaic (PV) devices thanks to higher carrier lifetimes than their boron-doped counterpart. However, the fabrication of n-type Cz-Si based solar cells often requires process steps with much higher temperatures and longer times than p-type Silicon. Defect interaction with the high temperatures during such processes tend to be detrimental to the n-type Cz-Si carrier lifetime, therefore limiting the final device efficiency. Short thermal anneals before cell processing, known as Tabula Rasa (TR), have been proposed to mitigate the thermally induced lifetime degradation during n-type Cz-Si solar cell fabrication. This work thoroughly investigates the defects responsible for the lifetime degradation after TR in a N 2 atmosphere treatment. We use temperature-injection-dependent lifetime spectroscopy and the thickness variation method to decouple the effects of TR treatment in the bulk and the surface of the n-type Cz-Si wafers. Using the defect parameter contour mapping (DPCM), we identify the defect energy level (E t ) and the capture cross-section ratio (k) of the most likely process-induced defect, which aligns with previously proposed Si vacancy-associated defects. The DPCM reveals that these vacancy-associated defects have a shallow energy level E t - E v ~0.13 eV and very efficient electron capture cross section k~600. Unexpectedly, the bulk degradation due to vacancy defects in the volume of the wafer, is accompanied by a significant increase in the surface recombination as well. Through evaluating the surface recombination velocity temperature- and injection dependence, we show that after TR, at room temperature and for an injection level of 10 15 cm -3 , in a wafer passivated with a-Si:H(i) the surface recombination dominates the overall lifetime response. Here we hypothesize that the near surface vacancy-associated bulk defects play a role in lowering the electron diffusion current into the a-Si:H(i) from the c-Si(n) reducing the field-effect passivation.

14 SOLAR ENERGY↗
DOE OSTI2020

Hole Polaron Transport in Bismuth Vanadate BiVO 4 from Hybrid Density Functional Theory

In this paper, we address the chemical character and the mobility of hole polarons in BiVO 4 (BVO). Two distinct structures for hole polarons in BVO have been reported in the literature to date. “Standard” hybrid density functional theory (DFT) calculations have predicted hole polarons to be (BiO 8 ) dodecahedron-centered polarons, while Hubbard U-DFT (DFT + U) calculations have predicted single oxygen atom-centered polarons. Resolving these contrasting findings is critical to validate theory in materials research. We investigated the structure of hole polarons in BVO using hybrid DFT with varying fractions (α) of the exact exchange interaction that enters hybrid functionals. For values of the fraction α, from α = 0.25 to α = 0.45, we obtained both structures, the h + (BiO 8 ) hole structure and the h + (O) hole structure. For the smaller values of α, the h + (BiO 8 ) structure is lower in energy, while for the larger values of α, the h+(O) structure is more stable. The piece-wise linearity of DFT energies E(q) with respect to a point defect charge q is maintained satisfactorily in all cases, although the deviation is the smallest for hybrid DFT with a small exact exchange fraction. For α = 0.25, we determined the diffusivity of h + (BiO 8 ) holes from the Marcus/Holstein two-state model. The activation barrier for Bi-to-Bi hops (ΔG # ~76 meV) and mobility (μ ~0.029 cm2 V –1 s –1 ) are found to be in close agreement with the published THz experimental data (ΔG # ~90 meV and μ exp ~0.02 cm2 V –1 s –1 , respectively). In h + (BiO 8 ) structures, nearly 25% of the hole charge and unpaired spin reside on the Bi atom and the rest is divided among the eight O atoms. The hole is best described as a Bi-centered hole, rather than a Bi 6s hole. In contrast, in h + (O) structures, about 75% of the unpaired spin population resides on the O atom. These findings suggest that if one wishes to resolve this theoretical dichotomy, there remains a need for further experimental characterization of hole polarons in BVO with techniques that could identify the oxidation state of Bi and O atoms in operando conditions and help validate theoretical results of structure and transport.

14 SOLAR ENERGY↗
DOE OSTI2022

2D Magnetohydrodynamic Simulations of the Electrothermal Instability in Metallic Liners

The Virginia Tech (VT) Plasma Dynamics Laboratory Computational (PDCL) and Lawrence Livermore National Laboratory (LLNL) are performing two dimensional (2D) simulations of the electrothermal instability (ETI) using the LLNL multi-physics code Ares. Ares is a multi-physics arbitrary–Lagrangian-Eulerian (ALE) code developed by LLNL and is of particular use in studying magnetohydrodynamic (MHD) instabilities like the ETI due to its resistive MHD, magnetic diffusion, and radiative-hydrodynamics packages. Among its capabilities, it has the ability to model material strength, perform adaptive mesh refinement (AMR), and incorporate a wide variety of equations of state models and conductivity models. The 2D Ares simulation model created by VT-LLNL for studying the development and growth of the electrothermal instability has been configured with initial conditions based on the Mykonos Electrothermal Instability II (METI-II) experiments described by this grant and conducted by team members at the University of Nevada (UNR), the University of New Mexico (UNM), and Sandia National Laboratories. Previously, preliminary 2D Ares simulations of the ETI had been run to approximately 80ns. The rods in these simulations were initiated with sinusoidal perturbations at a similar order of magnitude to those measured on the aluminum rods used for the Mykonos experiment. This model has been improved by increasing the spatial resolution of the simulations and running the simulations further in time. In addition to the simulation run-times extending, the preliminary sinusoidal perturbation has been replaced with a perturbation derived from amplitude measurements by the experimental team, thereby correlating the simulation inputs better to the experimental runs. These new runs are capable of reaching 120ns of simulated time for the uncoated cases and to 200ns the 41 μm coated cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Bias‐Dependent Quantum Efficiency Reveals Recombination Pathways in Thin Film Solar Cells

Identifying where recombination predominantly occurs—whether at the front interface, back interface, or throughout the bulk—is crucial for optimizing CdSeTe solar cells and many other photovoltaic device architectures. Here, a simple and effective diagnostic is demonstrated: measuring external quantum efficiency (QE) under varying forward biases. The drift–diffusion simulations reveal that each recombination pathway leaves a distinct bias-induced signature in the normalized QE: a progressive drop at long wavelengths for back-limited devices, a short-wavelength decline for front-limited devices, and a relatively uniform decrease across all wavelengths for bulk-limited devices. These predictions are validated with experiments on As-doped and Cu-doped CdSeTe devices, with and without passivation layers or different front buffers. In each case, the observed bias-dependent QE spectral changes align with the simulated recombination map. Because this method uses standard QE instrumentation, it offers a broadly accessible and cost-efficient means to diagnose recombination pathways—extending beyond CdSeTe to other thin-film and emerging solar cell technologies. By pinpointing recombination bottlenecks, researchers and manufacturers can strategically refine doping profiles, passivation schemes, and interface designs to further improve device performance.

CdTe↗