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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Screening and sheath formation in a nonequilibrium mixed Cairns-Tsallis electron distribution

The effects of electron nonextensivity for a given nonthermality state, on Debye shielding and electrostatic sheath formation are examined. A physically meaningful Cairns-Tsallis distribution is outlined and a generalized expression for the Debye screening length λ{sub D}{sup q,α} is obtained. It is shown that an increase of the entropic index q causes λ{sub D}{sup q,α} to decrease whatever the amount of plasma nonthermality α. In addition, smaller pertinent values of q along with relatively higher values of α provide larger values of λ{sub D}{sup q,α}. The shielded electrostatic potential falls off as a function of distance more slowly as α increases, a result somewhat analogous to the dynamical shielding decrease (albeit in a different context) of a free charge as it begins to move. Moreover, smaller pertinent values of q along with relatively higher values of α are found to involve higher ion drift speed v{sub i0} for proper sheath formation. As α increases, the sheath electrostatic potential-gradient dΨ{sub s}/dξ becomes abruptly steep slowing down the energetic electrons leakage to the wall. Moreover, the sheath thickness broadens as the electron nonthermality strengthens.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Understanding the stable boron clusters: A bond model and first-principles calculations based on high-throughput screening

The unique electronic property induced diversified structure of boron (B) cluster has attracted much interest from experimentalists and theorists. B{sub 30–40} were reported to be planar fragments of triangular lattice with proper concentrations of vacancies recently. Here, we have performed high-throughput screening for possible B clusters through the first-principles calculations, including various shapes and distributions of vacancies. As a result, we have determined the structures of B{sub n} clusters with n = 30–51 and found a stable planar cluster of B{sub 49} with a double-hexagon vacancy. Considering the 8-electron rule and the electron delocalization, a concise model for the distribution of the 2c–2e and 3c–2e bonds has been proposed to explain the stability of B planar clusters, as well as the reported B cages.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Thermoelectric transport coefficients in mono-layer MoS{sub 2} and WSe{sub 2}: Role of substrate, interface phonons, plasmon, and dynamic screening

The thermoelectric transport coefficients of electrons in two recently emerged transition metal di-chalcogenides (TMD), MoS{sub 2} and WSe{sub 2}, are calculated by solving Boltzmann transport equation using Rode's iterative technique in the diffusive transport regime and the coupled current (electrical and heat) equations. Scattering from remote phonons along with the hybridization of TMD plasmon with remote phonon modes and dynamic screening under linear polarization response are investigated in TMDs sitting on a dielectric environment. The transport coefficients are obtained for a varying range of temperature and doping density for three different types of substrates—SiO{sub 2}, Al{sub 2}O{sub 3}, and HfO{sub 2}. The Seebeck co-efficient for MoS{sub 2} and WSe{sub 2} is found to be higher than 3D semiconductors even with diffusive transport. The electronic thermal conductivity is found to be low, however, the thermoelectric figure of merit is limited by the high phonon thermal conductivity. It is found that judicious selection of a dielectric environment based on temperature of operation and carrier density is crucial to optimize the thermoelectric performance of TMD materials.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Pinning down high-performance Cu-chalcogenides as thin-film solar cell absorbers: A successive screening approach

Photovoltaic performances of Cu-chalcogenides solar cells are strongly correlated with the absorber fundamental properties such as optimal bandgap, desired band alignment with window material, and high photon absorption ability. According to these criteria, we carry out a successive screening for 90 Cu-chalcogenides using efficient theoretical approaches. Besides the well-recognized CuInSe{sub 2} and Cu{sub 2}ZnSnSe{sub 4} materials, several novel candidates are identified to have optimal bandgaps of around 1.0–1.5 eV, spike-like band alignments with CdS window layer, sharp photon absorption edges, and high absorption coefficients. These new systems have great potential to be superior absorbers for photovolatic applications if their carrrier transport and defect properties are properly optimized.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Screening effects due to carrier doping on valley relaxation in transition metal dichalcogenide monolayers

This work theoretically investigated the mechanism of valley polarization relaxation in monolayers of transition metal dichalcogenides, focusing on the exchange interactions between electrons and holes. In particular, we elucidated the effects of screening resulting from carrier doping on valley depolarization dynamics. The results show that the valley relaxation time is highly dependent on the extent of carrier doping. In addition, a finite degree of doping is predicted to induce additional valley relaxation temperature dependence at low temperatures, an effect that is absent at zero doping. Our calculation results suggest the possibility of increasing the valley relaxation time by tuning carrier doping, which could present a means of manipulating the valley degrees of freedom.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Random phase approximation with second-order screened exchange for current-carrying atomic states

The direct random phase approximation (RPA) and RPA with second-order screened exchange (SOSEX) have been implemented with complex orbitals as a basis for treating open-shell atoms. Both RPA and RPA+SOSEX are natural implicit current density functionals because the paramagnetic current density implicitly is included through the use of complex orbitals. We confirm that inclusion of the SOSEX correction improves the total energy accuracy substantially compared to RPA, especially for smaller-Z atoms. Computational complexity makes post self-consistent-field (post-SCF) evaluation of RPA-type expressions commonplace, so orbital basis origins and properties become important. Sizable differences are found in correlation energies, total atomic energies, and ionization energies for RPA-type functionals evaluated in the post-SCF fashion with orbital sets obtained from different schemes. Reference orbitals from Kohn-Sham calculations with semi-local functionals are more suitable for RPA+SOSEX to generate accurate total energies, but reference orbitals from exact exchange (non-local) yield essentially energetically degenerate open-shell atom ground states. RPA+SOSEX correlation combined with exact exchange calculated from a hybrid reference orbital set (half the exchange calculated from exact-exchange orbitals, the other half of the exchange from orbitals optimized for the Perdew-Burke-Ernzerhof (PBE) exchange functional) gives the best overall performance. Finally, numerical results show that the RPA-like functional with SOSEX correction can be used as a practical implicit current density functional when current effects should be included.

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

Genarris: Random generation of molecular crystal structures and fast screening with a Harris approximation

Herein, we present Genarris, a Python package that performs configuration space screening for molecular crystals of rigid molecules by random sampling with physical constraints. For fast energy evaluations, Genarris employs a Harris approximation, whereby the total density of a molecular crystal is constructed via superposition of single molecule densities. Dispersion-inclusive density functional theory is then used for the Harris density without performing a self-consistency cycle. Genarris uses machine learning for clustering, based on a relative coordinate descriptor developed specifically for molecular crystals, which is shown to be robust in identifying packing motif similarity. In addition to random structure generation, Genarris offers three workflows based on different sequences of successive clustering and selection steps: the "Rigorous" workflow is an exhaustive exploration of the potential energy landscape, the "Energy" workflow produces a set of low energy structures, and the "Diverse" workflow produces a maximally diverse set of structures. The latter is recommended for generating initial populations for genetic algorithms. Here, the implementation of Genarris is reported and its application is demonstrated for three test cases. Published by AIP Publishing.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

On combining the conductor-like screening model and optimally tuned range-separated hybrid density functionals

Range-separated hybrid functionals whose range-separation parameter γ has been nonempirically tuned to a particular molecule have been shown to yield frontier orbital energies and other properties in very good agreement with experiments. Yet, many cases, such as organic optoelectronic devices, require the description of molecules embedded in an environment. This can be done by combining the γ-tuning procedure with polarizable continuum models in general and the very versatile conductor-like screening model in particular. There are at least two different ways of performing this combination. The partially vertical γ-tuning employs equilibrium solvation throughout. The strictly vertical γ-tuning, on the other hand, employs nonequilibrium solvation to obtain ionization energies. Here, we compare ground-state and excited-state properties of several different molecules relevant to organic optoelectronics that were obtained using both of the two different tuning procedures. While there are significant differences in the ground-state properties, we see virtually no difference in the excited-state properties. Given these conclusions, we find that both tuning procedures have to be used in conjunction for the correct description of both ground-state and excited-state properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Electron mobility enhancement in an undoped Si/SiGe heterostructure by remote carrier screening

Here, we investigate the effects of surface tunneling on electrostatics and transport properties of two-dimensional electron gases (2DEGs) in undoped Si/SiGe heterostructures with different 2DEG depths. By varying the gate voltage, four stages of density-mobility dependence are identified with two density saturation regimes observed, which confirms that the system transitions between equilibrium and nonequilibrium. Mobility is enhanced with an increasing density at low biases and, counterintuitively, with a decreasing density at high biases as well. The density saturation and mobility enhancement can be semiquantitatively explained by a surface tunneling model in combination with a bilayer screening theory

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Methods to accelerate high-throughput screening of atomic qubit candidates in van der Waals materials

The discovery of atom-like spin emitters associated with defects in two-dimensional (2D) wide-bandgap (WBG) semiconductors presents new opportunities for highly tunable and versatile qubits. So far, the study of such spin emitters has focused on defects in hexagonal boron nitride (hBN). However, hBN necessarily contains a high density of nuclear spins, which are expected to create a strong incoherent spin-bath that leads to poor coherence properties of spins hosted in the material. Therefore, identification of new qubit candidates in other 2DWBG materials is necessary. Given the time demands of ab initio methods, new approaches for rapid screening and calculations of identifying properties of suitable atom-like qubits are required. In this work, we present two new methods for rapid estimation of the zero-phonon line (ZPL), a key property of atomic qubits in WBG materials. First, the ZPL is calculated by exploiting Janak’s theorem. For finite changes in occupation, we provide the leading-order estimate of the correction to the ZPL obtained using Janak’s theorem, which is more rapid than the standard method (ΔSCF). Next, we demonstrate an approach to converging excited states that is faster for systems with small strain than the standard approach used in the ΔSCF method. We illustrate these methods using the case of the singly negatively charged calcium vacancy in SiS2, which we are the first to propose as a qubit candidate. This work has the potential to assist in accelerating the high-throughput search for quantum defects in materials, with applications in quantum sensing and quantum computing.

Kuate Defo, Rodrick (ORCID:0000000242788196)↗
DOE OSTI2021

Effects of strain, disorder, and Coulomb screening on free-carrier mobility in doped cadmium oxide

Here, the interplay of stress, disorder, and Coulomb screening dictating the mobility of doped cadmium oxide (CdO) is examined using Raman spectroscopy to identify the mechanisms driving dopant incorporation and scattering within this emerging infrared optical material. Specifically, multi-wavelength Raman and UV-vis spectroscopies are combined with electrical Hall measurements on a series of yttrium (X = Y) and indium (X = In) doped X:CdO thin-films. Hall measurements confirm n-type doping and establish carrier concentrations and mobilities. Spectral fitting along the low-frequency Raman combination bands, especially the TA+TO(X) mode, reveals that the evolution of strain and disorder within the lattice as a function of dopant concentration is strongly correlated with mobility. Coupling between the electronic and lattice environments was examined through analysis of first- and second-order longitudinal–optical phonon–plasmon coupled modes that monotonically decrease in energy and asymmetrically broaden with increasing dopant concentration. By fitting these trends to an impurity-induced Fröhlich model for the Raman scattering intensity, exciton–phonon and exciton–impurity coupling factors are quantified. These coupling factors indicate a continual decrease in the amount of ionized impurity scattering with increasing dopant concentration and are not as well correlated with mobility. This shows that lattice strain and disorder are the primary determining factors for mobility in donor-doped CdO. In aggregate, the study confirms previously postulated defect equilibrium arguments for dopant incorporation in CdO while at the same time identifying paths for its further refinement.

42 ENGINEERING↗
DOE OSTI2022

Vorticity screening by dense layers

We investigate variable density layers in the presence of vortices, by analogy to line charges in the presence of a dielectric slab. We adapt solutions for dielectric layers from the literature to the variable density fluid case, obtaining exact hypergeometric expressions for flow velocities induced everywhere by a vortex in the vicinity of a finite-thickness slab of different densities. The dimensionless Atwood number, which appears naturally in other variable density phenomena, such as the Rayleigh–Taylor instability, reappears here as the natural ordering parameter for the influence of the slab, which acts primarily to screen the influence of vorticity across the slab to a lower effective circulation. The solution takes the form of scaling correction factors that might be applied to computational models or evaluated directly. Extensions, where vorticity is localized within the dense layer itself and amplified outside of it, are considered, as well as some speculative applications such as inertial confinement fusion capsule designs.

42 ENGINEERING↗
DOE OSTI2015

Long-range electrostatic screening in ionic liquids

Significance Liquid solutions with high concentrations of electrically charged ions are key elements of many energy storage technologies and are prevalent in biology. Nevertheless, they remain poorly understood. We study ionic liquids—liquids composed solely of ions—with the goal of providing a general picture of concentrated ionic solutions. Using molecular-scale experiments, we show that, surprisingly, less than 0.1% of the ions in ionic liquids are “free” to contribute to electrostatic screening, with the remainder “stuck” as neutral aggregates. Our temperature-dependent results provide fundamental guidance for designing high-performance ionic liquids for numerous applications. More broadly, we provide a novel way of envisioning concentrated ionic solutions with wide-ranging implications, such as elucidating the nanoscale properties of underwater bioadhesives and other self-assembled biomolecules.

Gebbie, Matthew A.↗
DOE OSTI2018

Amycomicin is a potent and specific antibiotic discovered with a targeted interaction screen

The rapid emergence of antibiotic-resistant pathogenic bacteria has accelerated the search for new antibiotics. Many clinically used antibacterials were discovered through culturing a single microbial species under nutrient-rich conditions, but in the environment, bacteria constantly encounter poor nutrient conditions and interact with neighboring microbial species. In an effort to recapitulate this environment, we generated a nine-strain actinomycete community and used 16S rDNA sequencing to deconvolute the stochastic production of antimicrobial activity that was not observed from any of the axenic cultures. We subsequently simplified the community to just two strains and identified Amycolatopsis sp. AA4 as the producing strain and Streptomyces coelicolor M145 as an inducing strain. Bioassay-guided isolation identified amycomicin (AMY), a highly modified fatty acid containing an epoxide isonitrile warhead as a potent and specific inhibitor of Staphylococcus aureus . Amycomicin targets an essential enzyme (FabH) in fatty acid biosynthesis and reduces S. aureus infection in a mouse skin-infection model. The discovery of AMY demonstrates the utility of screening complex communities against specific targets to discover small-molecule antibiotics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2020

M06-SX screened-exchange density functional for chemistry and solid-state physics

Significance Density functionals with Hartree–Fock exchange have been widely used for a wide range of chemical applications, but the nonlocal character of exchange makes long-range exchange computationally expensive for solid-state calculations with periodic boundary conditions, and full exchange is nonphysical for condensed-phase systems. Here, we present a screened-exchange (SX) density functional, M06-SX, that is especially designed to have good accuracy for both solid-state physics and chemical applications with less computational cost than full Hartree–Fock exchange. The M06-SX functional gives accuracy comparable to functionals with full Hartree–Fock exchange for predicting chemical properties of molecules, while also being practical with good accuracy for plane wave calculations on band gaps and lattice constants of solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Screening the fifth force in the Horndeski's most general scalar-tensor theories

We study how the Vainshtein mechanism operates in the most general scalar-tensor theories with second-order equations of motion. The field equations of motion, which can be also applicable to most of other screening scenarios proposed in literature, are generally derived in a spherically symmetric space-time with a matter source. In the presence of a field coupling to the Ricci scalar, we clarify conditions under which the Vainshtein mechanism is at work in a weak gravitational background. We also obtain the solutions of the field equation inside a spherically symmetric body and show how they can be connected to exterior solutions that accommodate the Vainshtein mechanism. We apply our general results to a number of concrete models such as the covariant/extended Galileons and the DBI Galileons with Gauss-Bonnet and other terms. In these models the fifth force can be suppressed to be compatible with solar-system constraints, provided that non-linear field kinetic terms coupled to the Einstein tensor do not dominate over other non-linear field self-interactions.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Astrophysical black holes in screened modified gravity

Chameleon, environmentally dependent dilaton, and symmetron gravity are three models of modified gravity in which the effects of the additional scalar degree of freedom are screened in dense environments. They have been extensively studied in laboratory, cosmological, and astrophysical contexts. In this paper, we present a preliminary investigation into whether additional constraints can be provided by studying these scalar fields around black holes. By looking at the properties of a static, spherically symmetric black hole, we find that the presence of a non-uniform matter distribution induces a non-constant scalar profile in chameleon and dilaton, but not necessarily symmetron gravity. An order of magnitude estimate shows that the effects of these profiles on in-falling test particles will be sub-leading compared to gravitational waves and hence observationally challenging to detect.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Weak lensing of large scale structure in the presence of screening

A number of alternatives to general relativity exhibit gravitational screening in the non-linear regime of structure formation. We describe a set of algorithms that can produce weak lensing maps of large scale structure in such theories and can be used to generate mock surveys for cosmological analysis. By analysing a few basic statistics we indicate how these alternatives can be distinguished from general relativity with future weak lensing surveys.

79 ASTRONOMY AND ASTROPHYSICS↗