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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Electronic shell structures, self-trapped excitons, and defect-bound excitons in Li 2 B 12 H 12

First-principles studies of electronic structures, excitons, and defects in Li 2 B 12 H 12 reveal unique photophysical properties of Li 2 B 12 H 12 and its potential as a neutron scintillator material. We identify the electronic shell structure in (B 12 H 12 ) 2- , which gives rise to strong chemical stability of (B 12 H 12 ) 2- and a large band gap of Li 2 B 12 H 12 . Based on hybrid functional calculations, we show that excitons in Li 2 B 12 H 12 are strongly self-trapped and predict that the exciton excitation and emission are both in the UV range and are not related to the bright blue emission observed in the experiment. The experimentally observed blue emission in Li 2 B 12 H 12 is likely due to the emission of excitons bound to hydrogen vacancies. The calculated strong localization and large exciton trapping energy at hydrogen vacancies indicate enhanced radiative recombination, while the calculated large Stokes shift suggests that the self-absorption and the resonance transfer of the excitation energy may be suppressed. These properties should promote efficient defect emission at room temperature. The efficient defect emission, combined with the large thermal neutron capture cross-section by Li and B and the efficient energy transfer between fast neutrons and H, suggests potential applications of Li 2 B 12 H 12 as a thermal or fast neutron scintillator. Optical characterization of VH may also be used to monitor H and Li concentrations in Li 2 B 12 H 12 -based hydrogen storage materials and solid-state electrolytes in Li batteries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

X-ray Transient Absorption Studies of Exciton Self-Trapping

Here, we present optical pump/X-ray absorption probe studies to probe changes in electronic distribution and local structure upon formation of a self-trapped exciton. The experiments were carried out on the mixed-valence halide-bridged transition metal linear chain charge density wave material [Pt(en 2 )][Pt(en 2 )Cl 2 ]·(ClO 4 ) 4 . Photoinduced changes in the Pt L III XANES spectrum were measured on a picosecond time scale following generation of excitons via optical excitation of the intervalence charge transfer transition. Ab initio FEFF9 modeling of the spectra and the associated angular momentum projected density of states was used to interpret the response. We find photoinduced changes reflecting electronic redistribution and local lattice distortions that correspond to strong localization of the self-trapped state.

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

Localized excitons in defective monolayer germanium selenide

Germanium selenide (GeSe) is a van der Waals–bonded layered material with promising optoelectronic properties, which has been experimentally synthesized for two-dimensional (2D) semiconductor applications. In the monolayer, due to reduced dimensionality and, thus, screening environment, perturbations such as the presence of defects have a significant impact on its properties. We apply density functional theory and many-body perturbation theory to understand the electronic and optical properties of GeSe containing a single selenium vacancy in the –2 charge state. We predict that the vacancy results in midgap “trap states” that strongly localize the electron and hole density and lead to sharp, low-energy optical absorption peaks below the predicted pristine optical gap. Analysis of the exciton wave function reveals that the 2D Wannier-Mott exciton of the pristine material monolayer is strongly modified by the presence of the defect. The lowest-energy exciton wave function is highly localized around the defect, with the Bohr radius reduced by a factor of 4 when compared to the pristine material and a dipole moment along the out-of-plane axis due to the defect-induced symmetry breaking. Altogether, these results suggest that the vacancy significantly modifies the excitonic properties of the system, demonstrating the importance of considering defects in the context of material design.

2-dimensional systems↗
DOE OSTI2023

Visualization of Mesoscopic Conductivity Fluctuations in Amorphous Semiconductor Thin-Film Transistors

Charge transport in amorphous semiconductors is considerably more complicated than the process in crystalline materials due to abundant localized states. In addition to device-scale characterization, spatially resolved measurements are important to unveiling electronic properties. Here, we report gigahertz conductivity mapping in amorphous indium gallium zinc oxide (a-IGZO) thin-film transistors by microwave impedance microscopy (MIM), which probes conductivity without Schottky barrier’s influence. The difference between the dc and microwave conductivities reflects the efficacy of the injection barrier in an accumulation-mode transistor. The conductivity exhibits significant nanoscale inhomogeneity in the subthreshold regime, presumably due to trapping and release from localized states. The characteristic length scale of local fluctuations, as determined by the autocorrelation analysis, is about 200 nm. Using a random-barrier model, we can simulate the spatial variation of the potential landscape, which underlies the mesoscopic conductivity distribution. Furthermore, our work provides an intuitive way to understand the charge transport mechanism in amorphous semiconductors at the microscopic level.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Hydromechanical modelling to evaluate impact of fault structure on CO 2 migration in stacked storage system

Faulting processes produce a complex fault damage zone (FDZ) having permeability variations over several orders of magnitude within a very short distance. In this study we use an example normal fault system from a depleted oil field in southern Louisiana with multiple stacked sand beds along the fault structure. Geostatistical techniques are used to introduce heterogeneities of several orders of magnitude over very short distances that honor the across- and along-fault architecture of the system. A total of 15 cases are simulated to account for the impact of a fragmented core, an intact core and a naturally fractured core on inter-sand leakage rates. The presented results show the complex nature of CO 2 migration within the fault structure, where an interplay between overcoming the fault core’s high capillary entry pressure and stress propagation in the vertical direction dictates the leakage direction and rates. It is observed that hydromechanical evolution of fracture flow properties may result in significant leakage from the storage zone. In one case with small caprock thickness, a loss of 18% of the total injected mass is observed. The results presented highlight some unique features of representative fault related leakage in stacked sand systems and thus will be beneficial for storage integrity analysis in these systems.

58 GEOSCIENCES↗
DOE OSTI2019

On Excitation Energy Transfer within the Baseplate BChl a –CsmA Complex of Chloroflexus aurantiacus

Recently, a hybrid approach combining solid-state NMR spectroscopy and cryoelectron microscopy showed that the baseplate in the green sulfur bacterium Chlorobaculum (Cb.) tepidum is a 2D lattice of BChl a–CsmA dimers. While the existence of the BChl a–CsmA subunit was previously known, the proposed orientations of the BChl a pigments had only been elucidated from spectral data up to this point. Regarding the electronic structure of the baseplate, two models have been proposed. 2D electronic spectroscopy data was interpreted as revealing that at least four excitonically coupled BChl a might be in close contact Conversely, spectral hole burning data suggested the lowest energy state was localized, yet additional state are sometimes observed due to the presence of the Fenna–Matthews–Olson (FMO) antenna protein. To solve this conundrum, here this work studies the chlorosome-baseplate complex from Chloroflexus (Cfx.) aurantiacus, which does not contain the FMO protein. The results confirm that in both Cb. tepidum and Cfx. aurantiacus excitation energy is transferred to a localized low-energy trap state near 818 nm with similar rates, most likely via exciton hopping.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Mass Transfer Between Recirculation and Main Flow Zones: Is Physically Based Parameterization Possible?

Recirculation zones (RZs) are typical in many geophysical flows. These zones form near irregular solid boundaries and are separate from the main flow. Since mass can be trapped and later released locally from RZs, bulk transport can exhibit long tails—an anomalous behavior that is challenging to predict. The underlying RZ mass transfer and retention in this situation is poorly understood despite common parameterization by effective exchange coefficients in mobile-immobile (MIM) domain models. We viewed the mass transfer process using computationally resolved flow and transport fields inside two-dimensional rough fractures. RZs were delineated by a novel technique followed by quantification of mass transfer across the interface with the main flow zone. The results showed that the first-order mass transfer coefficient is a function of Reynolds number and velocity difference between the RZ and bulk flow. A distributed mobile-immobile model with the directly estimated parameters accurately reproduced bulk anomalous transport. As the distributed mobile-immobile model is not yet predictive, its development showed that mass transfer coefficients for flows involving RZs are physically meaningful, potentially predictable, and useful for elucidating local mass transfer processes within the general framework of mobile-immobile transport modeling.

58 GEOSCIENCES↗
DOE OSTI2018

A quantitative and spatially resolved analysis of the performance-bottleneck in high efficiency, planar hybrid perovskite solar cells

Hybrid perovskites represent a potential paradigm shift for the creation of low-cost solar cells. Current power conversion efficiencies (PCEs) exceed 22%. However, despite this, record PCEs are still far from their theoretical Shockley–Queisser limit of 31%. To increase these PCE values, there is a pressing need to understand, quantify and microscopically model charge recombination processes in full working devices. Here, we present a complete microscopic account of charge recombination processes in high efficiency (18–19% PCE) hybrid perovskite (mixed cation and methylammonium lead iodide) solar cells. We employ diffraction-limited optical measurements along with relevant kinetic modeling to establish, for the first time, local photoluminescence quantum yields, trap densities, trapping efficiencies, charge extraction efficiencies, quasi-Fermi-level splitting, and effective PCE estimates. Correlations between these spatially resolved parameters, in turn, allow us to conclude that intrinsic electron traps in the perovskite active layers limit the performance of these state-of-the-art hybrid perovskite solar cells.

14 SOLAR ENERGY↗
DOE OSTI2022

Dopant Compensation within the Intrinsic Poly-Si Isolation Region in Poly-Si/SiOx Passivated IBC Si Solar Cells

We report on the effect of dopant compensation within intrinsic poly-Si regions between p- and n-type fingers of poly-Si/SiOx passivated interdigitated back contact (IBC) solar cells using intrinsic poly-Si as the isolation region between the doped poly-Si fingers. First, we show that dopants from the doped fingers contaminate the intrinsic gap, resulting in doping of the entire intrinsic gap and overlap of the dopant tails from each finger. Next, we show that despite this doping across the gap, shunting between the doped fingers does not occur. We show that this is a result of trap-assisted compensation creating a highly resistive intrinsic region, preventing shunt. We simulate shunt resistance across the gap based on local carrier concentration and deep trap density. We show that trap defects within the poly-Si enhance compensation between the dopant tails. We experimentally confirm these predictions by scanning spreading resistance microscopy of the gap showing ~20 um domain with resistivity ~10^7 ..omega.. cm. Additionally, Kelvin probe force microscopy are compared to finite element simulations which result in the same approximate shape for potential profile, indicating diode behavior across the isolation region. These results demonstrate the powerful effect that trap defects have within the poly-Si isolation region and suggest that precision patterning is not as essential as once thought.

dopant compensation↗
DOE OSTI2022

Unified Approach to Polarons and Phonon-Induced Band Structure Renormalization

Ab initio calculations of the phonon-induced band structure renormalization are currently based on the perturbative Allen-Heine theory and its many-body generalizations. These approaches are unsuitable to describe materials where electrons form localized polarons. Here, we develop a self-consistent, many-body Green’s function theory of band structure renormalization that incorporates localization and self-trapping. Here, we show that the present approach reduces to the Allen-Heine theory in the weak-coupling limit, and to total energy calculations of self-trapped polarons in the strong-coupling limit. To demonstrate this methodology, we reproduce the path-integral results of Feynman and diagrammatic Monte Carlo calculations for the Fröhlich model at all couplings, and we calculate the zero point renormalization of the band gap of an ionic insulator including polaronic effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Integrating deep neural networks with full-waveform inversion: Reparameterization, regularization, and uncertainty quantification

Full-waveform inversion (FWI) is an accurate imaging approach for modeling the velocity structure by minimizing the misfit between recorded and predicted seismic waveforms. However, the strong nonlinearity of FWI resulting from fitting oscillatory waveforms can trap the optimization in local minima. We have adopted a neural-network-based full-waveform inversion (NNFWI) method that integrates deep neural networks with FWI by representing the velocity model with a generative neural network. Neural networks can naturally introduce spatial correlations as regularization to the generated velocity model, which suppresses noise in the gradients and mitigates local minima. Furthermore, the velocity model generated by neural networks is input to the same partial differential equation (PDE) solvers used in conventional FWI. The gradients of the neural networks and PDEs are calculated using automatic differentiation, which back propagates gradients through the acoustic PDEs and neural network layers to update the weights of the generative neural network. Experiments on 1D velocity models, the Marmousi model, and the 2004 BP model determine that NNFWI can mitigate local minima, especially for imaging high-contrast features such as salt bodies, and it significantly improves the inversion in the presence of noise. Adding dropout layers to the neural network model also allows analyzing the uncertainty of the inversion results through Monte Carlo dropout. NNFWI opens a new pathway to combine deep learning and FWI for exploiting the characteristics of deep neural networks and the high accuracy of PDE solvers. Because NNFWI does not require extra training data and optimization loops, it provides an attractive and straightforward alternative to conventional FWI.

58 GEOSCIENCES↗
NASA NTRS1991

Limits to the lunar atmosphere

Apollo UV spectrometer experiment set limits on the density of oxygen of less than 500/cu cm, and the Apollo Lunar Atmospheric Composition Experiment data imply a value less than 50/cu cm above the subsolar point. These limits are surprisingly small relative to the measured value for sodium. A simple consideration of sources and sinks predicts significantly greater densities of oxygen. It is possible but doubtful that the Apollo measurements occurred during an epoch in which source rates were small. A preferential loss process for oxygen on the darkside of the moon is considered in which ionization by electron capture in surface collisions leads to escape through acceleration in the local electric field. Cold trapping in permanently shadowed regions as a net sink is considered and discounted, but the episodic nature of cometary insertion may allow formation of ice layers which act as a stabilized source of OH. On the basis of an assumed meteoroid impact source, a possible emission brightness of 50 R in the OH(A - X)(0,0) band above the lunar bright limb is predicted.

Morgan, T. H.↗
NASA NTRS2016

Cluster Observations of Non-Time Continuous Magnetosonic Waves

Equatorial magnetosonic waves are normally observed as temporally continuous sets of emissions lasting from minutes to hours. Recent observations, however, have shown that this is not always the case. Using Cluster data, this study identifies two distinct forms of these non temporally continuous use missions. The first, referred to as rising tone emissions, are characterized by the systematic onset of wave activity at increasing proton gyroharmonic frequencies. Sets of harmonic emissions (emission elements)are observed to occur periodically in the region +/- 10 off the geomagnetic equator. The sweep rate of these emissions maximizes at the geomagnetic equator. In addition, the ellipticity and propagation direction also change systematically as Cluster crosses the geomagnetic equator. It is shown that the observed frequency sweep rate is unlikely to result from the sideband instability related to nonlinear trapping of suprathermal protons in the wave field. The second form of emissions is characterized by the simultaneous onset of activity across a range of harmonic frequencies. These waves are observed at irregular intervals. Their occurrence correlates with changes in the spacecraft potential, a measurement that is used as a proxy for electron density. Thus, these waves appear to be trapped within regions of localized enhancement of the electron density.

Walker, Simon N.↗
DOE OSTI2017

Vacancy effects on the formation of helium and krypton cavities in 3-C-SiC irradiated and annealed at elevated temperatures

Polycrystalline 3C-SiC was sequentially irradiated at 400 and 750°C with 120 keV He 2+ and 4 MeV Kr 15+ ions to 10 17 and 41016 cm -2 , respectively. The Kr 15+ ions penetrated the entire depth of the He 2+ ion implantation region. Three areas of He 2+ , Kr 15+ and He 2+ + Kr 15+ ion implanted 3C-SiC were created through masked overlapping irradiations. The sample was subsequently annealed at 1600°C in vacuum and characterized using cross-sectional transmission electron microscopy and energy-dispersive x-ray spectroscopy. Compared to the He 2+ ion only implanted 3C-SiC, helium cavities in the He 2+ and Kr15+ co-implanted 3C-SiC had a smaller size but higher density. At 25 dpa, presence of He in the co-implanted 3C-SiC significantly promoted cavity growth; much smaller voids were formed in the Kr 15+ ion only irradiated 3C-SiC at the same dose. In addition, local Kr migration and trapping at cavities occurred, but long-range Kr diffusion in 3C-SiC was not observed up to 1600°C.

36 MATERIALS SCIENCE↗
NASA NTRS2008

A Globally Optimal Particle Tracking Technique for Stereo Imaging Velocimetry Experiments

An important phase of any Stereo Imaging Velocimetry experiment is particle tracking. Particle tracking seeks to identify and characterize the motion of individual particles entrained in a fluid or air experiment. We analyze a cylindrical chamber filled with water and seeded with density-matched particles. In every four-frame sequence, we identify a particle track by assigning a unique track label for each camera image. The conventional approach to particle tracking is to use an exhaustive tree-search method utilizing greedy algorithms to reduce search times. However, these types of algorithms are not optimal due to a cascade effect of incorrect decisions upon adjacent tracks. We examine the use of a guided evolutionary neural net with simulated annealing to arrive at a globally optimal assignment of tracks. The net is guided both by the minimization of the search space through the use of prior limiting assumptions about valid tracks and by a strategy which seeks to avoid high-energy intermediate states which can trap the net in a local minimum. A stochastic search algorithm is used in place of back-propagation of error to further reduce the chance of being trapped in an energy well. Global optimization is achieved by minimizing an objective function, which includes both track smoothness and particle-image utilization parameters. In this paper we describe our model and present our experimental results. We compare our results with a nonoptimizing, predictive tracker and obtain an average increase in valid track yield of 27 percent

McDowell, Mark↗
DOE OSTI2021

Hole Trapping at Acceptor Impurities and Alloying Elements in AlN

Hole localization is a root cause of difficulties in p-type doping of aluminum nitride. Herein, the stability of localized holes in AlN and their susceptibility to self-trapping within bulk material or in the presence of isovalent elements and acceptor impurities are calculated. It is found that self-trapped holes are metastable in bulk AlN, and also exhibit a very low barrier to detrapping. However, holes become trapped in the presence of acceptor impurities as well as isovalent elements such as B, In, and Sc, and may contribute to the broad luminescence observed in AlN alloys. It is also found that hole trapping contributes to the large ionization energies for acceptors in AlN. Most acceptors can also trap a second hole, becoming positively charged and further exacerbating difficulties in doping aluminum nitride p type. Furthermore, the stability of trapped holes is found to scale with atomic size mismatch to Al.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗