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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Imaginary modulation inducing giant spatial Goos–Hänchen shifts in one-dimensional defective photonic lattices

We investigate the spatial Goos–Hänchen (GH) shifts in one-dimensional defective photonic lattices by modulating the imaginary part of refractive index, namely, the imaginary modulation. The reflection spectra possess two singular points under imaginary modulation when the reflectance is infinite or vanishing. These two points correspond to the coherent-perfect-absorption-laser (CPA-LP) point and defect mode (MD) in the parameter space composed of the incident angle and refractive index. We show the spatial GH shifts are extremely giant in the vicinity of CPA-LP and MD as the phase of reflection coefficients dislocate. Moreover, the GH shifts are sensitive to the incident angle and the refractive index of defect. The sensitivity coefficients can reach as high as 10{sup 6}. The study may find potential applications in highly sensitive sensors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Temperature dependence of defect-related photoluminescence in III-V and II-VI semiconductors

Mechanisms of thermal quenching of photoluminescence (PL) related to defects in semiconductors are analyzed. We conclude that the Schön-Klasens (multi-center) mechanism of the thermal quenching of PL is much more common for defects in III–V and II–VI semiconductors as compared to the Seitz-Mott (one-center) mechanism. The temperature dependencies of PL are simulated with a phenomenological model. In its simplest version, three types of defects are included: a shallow donor, an acceptor responsible for the PL, and a nonradiative center that has the highest recombination efficiency. The case of abrupt and tunable thermal quenching of PL is considered in more detail. This phenomenon is predicted to occur in high-resistivity semiconductors. It is caused by a sudden redirection of the recombination flow from a radiative acceptor to a nonradiative defect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Characterization of the nitrogen split interstitial defect in wurtzite aluminum nitride using density functional theory

We carried out Heyd-Scuseria-Ernzerhof hybrid density functional theory plane wave supercell calculations in wurtzite aluminum nitride in order to characterize the geometry, formation energies, transition levels, and hyperfine tensors of the nitrogen split interstitial defect. The calculated hyperfine tensors may provide useful fingerprint of this defect for electron paramagnetic resonance measurement.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Vortex pinning and irreversibility fields in FeS 1– x Se x ( x = 0, 0.06)

In this paper, we report strong vortex pinning and large irreversibility fields in single crystals of tetragonal FeS 1–x Se x (x = 0, 0.06). Vortex dynamics is characterized by crossover in field dependence of the depinning energy U 0 , indicative of single flux surface pinning to the region of collective flux pinning on point-like defects. Finally, the close proximity of the irreversibility lines to the upper critical field (H c2 ) is consistent with strong pinning in FeS and FeS 0.94 Se 0.06 , pointing that new materials with building-blocks of FeS 4 tetrahedra are likely to host high critical currents.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Relevance of structural defects to the mechanism of mechanical deformation in metallic glasses

Abstract It is known that deformation in disordered materials such as metallic glasses and supercooled liquids occurs via the cooperative rearrangement of atoms or constituent particles at dynamical heterogeneities, commonly regarded as point-like defects. We show via molecular-dynamics simulations that there is no apparent relationship between atomic rearrangements and the local atomic environment as measured by the atomic-level stresses, kinetic and potential energies, and the per-atom Voronoi volume. In addition, there is only a weak correlation between atomic rearrangements and the largest and smallest eigenvalues of the dynamical matrix. Our results confirm the transient nature of dynamical heterogeneities and suggest that the notion of defects may be less relevant than that of a propensity for rearrangement.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Magnetic properties of FeZr{sub 2} and Fe{sub 2}Zr intermetallic compounds

Magnetic properties of Fe-Zr system, viz., FeZr{sub 2} and Fe{sub 2}Zr have been studied. Both the compounds show soft ferromagnetic behavior. Curie temperature is well above the room temperature. Lower saturation magnetization for the zirconium rich sample, FeZr{sub 2}, could be due to possible donation of electrons from the Zr-rich neighbors to Fe atoms or diminution of long range magnetic order by defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

First-principles calculations of defects and electron–phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes

First-principles calculations of defects and electron–phonon interactions play a critical role in the design and optimization of materials for electronic and optoelectronic devices. The late Audrius Alkauskas made seminal contributions to developing rigorous first-principles methodologies for the computation of defects and electron–phonon interactions, especially in the context of understanding the fundamental mechanisms of carrier recombination in semiconductors. Alkauskas was also a pioneer in the field of quantum defects, helping to build a first-principles understanding of the prototype nitrogen-vacancy center in diamond, as well as identifying novel defects. Here, we describe the important contributions made by Alkauskas and his collaborators and outline fruitful research directions that Alkauskas would have been keen to pursue. Audrius Alkauskas’ scientific achievements and insights highlighted in this article will inspire and guide future developments and advances in the field.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of the V{sub As}V{sub Ga} complex defect doping on properties of the semi-insulating GaAs

The different position V{sub As}V{sub Ga} cluster defect doping in semi-insulating (SI) GaAs has been studied by first-principles calculation based on hybrid density functional theory. Our calculated results show that EL6 level is formed due to the V{sub As}V{sub Ga} complex defect, which is very close to the experimental result. It provides the explanation of the absorption of laser with the wavelength beyond in semi-insulating GaAs. The formation energy of V{sub As}V{sub Ga} complex defect is found to decrease from surface to interior gradually. The conduction band minima and valence band maxima of GaAs (001) surface with the V{sub As}V{sub Ga} complex defect are all located at Γ point, and some defect levels are produced in the forbidden band. In contrast, the conduction band minima and valence band maxima of GaAs with the interior V{sub As}V{sub Ga} complex defect are not located at the same k-point, so it might involve the change of momentum in the electron transition process. The research will help strengthen the understanding of photoelectronic properties and effectively guide the preparation of the SI-GaAs materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Defect Complexes in CrSBr Revealed Through Electron Microscopy and Deep Learning

Atomic defects underpin the properties of van der Waals materials, and their understanding is essential for advancing quantum and energy technologies. Scanning transmission electron microscopy is a powerful tool for defect identification in atomically thin materials, and extending it to multilayer and beam-sensitive materials would accelerate their exploration. Here, we establish a comprehensive defect library in a bilayer of the magnetic quasi-1D semiconductor CrSBr by combining atomic-resolution imaging, deep learning, and calculations. We apply a custom-developed machine learning work flow to detect, classify, and average point vacancy defects. This classification enables us to uncover several distinct Cr interstitial defect complexes, combined Cr and Br vacancy defect complexes, and lines of vacancy defects that extend over many unit cells. We show that their occurrence is in agreement with our computed structures and binding energy densities, reflecting the intriguing layer interlocked crystal structure of CrSBr. Our ab initio calculations show that the interstitial defect complexes give rise to highly localized electronic states. These states are of particular interest due to the reduced electronic dimensionality and magnetic properties of CrSBr and are, furthermore, predicted to be optically active. Our results broaden the scope of defect studies in challenging materials and reveal new defect types in bilayer CrSBr that can be extrapolated to the bulk and to over 20 materials belonging to the same FeOCl structural family.

deep learning↗
DOE OSTI2022

Effect of localization on photoluminescence and zero-field splitting of silicon color centers

The study of defect centers in silicon has been recently reinvigorated by their potential applications in optical quantum information processing. A number of silicon defect centers emit single photons in the telecommunication O-band, making them promising building blocks for quantum networks between computing nodes. The two-carbon G-center, self-interstitial W-center, and spin-1/2 T-center are the most intensively studied silicon defect centers, yet despite this, there is no consensus on the precise configurations of defect atoms in these centers, and their electronic structures remain ambiguous. Here, in this work, we employ ab initio density functional theory to characterize these defect centers, providing insight into the relaxed structures, band structures, and photoluminescence spectra, which are compared to experimental results. Motivation is provided for how these properties are intimately related to the localization of electronic states in the defect centers. In particular, we present the calculation of the zero-field splitting for the excited triplet state of the G-center defect as the structure is linearly interpolated from the A-configuration to the B-configuration, showing a sudden increase in the magnitude of the D zz component of the zero-field-splitting tensor. By performing projections onto the local orbital states of the defect, we analyze this transition in terms of the symmetry and bonding character of the G-center defect, which sheds light on its potential application as a spin-photon interface.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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

First-Principles Investigation of Near-Surface Divacancies in Silicon Carbide

The realization of quantum sensors using spin defects in semiconductors requires a thorough understanding of the physical properties of the defects in the proximity of surfaces. We report a study of the divacancy (V Si V C ) in 3C-SiC, a promising material for quantum applications, as a function of surface reconstruction and termination with -H, -OH, -F and oxygen groups. Here we show that a V Si V C close to hydrogen-terminated (2 x 1) surfaces is a robust spin-defect with a triplet ground state and no surface states in the band gap and with small variations of many of its physical properties relative to the bulk, including the zero-phonon line and zero-field splitting. However, the Debye-Waller factor decreases in the vicinity of the surface and our calculations indicate it may be improved by strain-engineering. Overall our results show that the V Si V C close to SiC surfaces is a promising spin defect for quantum applications, similar to its bulk counterpart.

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

Root cause analysis and solutions for plastic gamma detector degradation in challenging environments—An overview

Polyvinyl toluene (PVT) plastic is often used to make gamma ray sensitive scintillators and is used in many important applications. For example, PVT is used to scan recycled steel going into a plant to be processed. It is also used in personnel portals to scan employees, and is used at the borders of many countries to scan cargo and cars passing through. In recent years, it was discovered that PVT can become degraded when it absorbs water and then is subjected to daily temperature swings, as is evidence by a reduction in scintillation light. Water absorption by PVT was notionally associated with temporary fogging (i.e., a rapid decrease in opacity which was reversible over time) and permanent fogging (i.e., permanent crack-like defects) and was for some time suspected to be the leading cause of the fogging due to circumstantial evidence. However, definitive proof was not established and in particular the specific mechanisms by which water entered the plastic and ultimately created temporary and permanent point-like defects was not fully understood. This paper is an overview of an effort initiated to reveal the fundamental root cause and also the dynamics of the fogging and degradation processes. This understanding is important not only to solve degradation problems for PVT in fielded systems, but also (1) to provide direction for future procurements for new equipment, and (2) to provide direction for future R&D efforts into advanced plastics with enhanced spectroscopic capabilities or dual particle gamma/neutron capabilities. Unexpected outcomes of this investigation included (1) the capability to predict the onset of fogging based on models using weather data alone, and (2) new modified formulations of PVT and PS which are fog-resistant. This paper provides an overview of the water uptake and associated mechanisms for various compositions, characterization of resulting temporary and permanent defects, predictive modeling of fogging, and possible solutions including encapsulation, heaters and new formulations. While this paper is an overview of the root cause analysis and solution, five accompanying papers (Lance et al., 2018, Myllenbeck and Feng, 2018, Payne et al., 2018, Zaitseva et al. 2018, Kouzes et al., 2018) from the same conference (SORMA 2018) delve further into the details and also expand upon the scope of what will be reported herein.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Trap-Assisted Auger-Meitner Recombination from First Principles

Trap-assisted nonradiative recombination is known to limit the efficiency of optoelectronic devices, but the conventional multiphonon emission (MPE) process fails to explain the observed loss in wide-band-gap materials. Here, we highlight the role of trap-assisted Auger-Meitner (TAAM) recombination and present a first-principles methodology to determine TAAM rates due to defects or impurities in semiconductors or insulators. We assess the impact on efficiency of light emitters in a recombination cycle that may include both TAAM and carrier capture via MPE. We apply the formalism to the technologically relevant case study of a calcium impurity in InGaN, where a Shockley-Read-Hall recombination cycle involving MPE alone cannot explain the experimentally observed nonradiative loss. We find that, for band gaps larger than 2.5 eV, the inclusion of TAAM results in recombination rates that are orders of magnitude larger than recombination rates based on MPE alone, demonstrating that TAAM can be a dominant nonradiative process in wide-band-gap materials. Furthermore, our computational formalism is general and can be applied to the calculation of TAAM rates in any semiconducting or insulating material.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Primary Radiation Damage Formation in Metals in State-of-the-art Report on Structural Materials Modelling

The processes that give rise to changes in the microstructure and the physical and mechanical properties of materials exposed to energetic particles are initiated by essentially elastic collisions between atoms in what has been called an atomic displacement cascade. The formation and evolution of this primary radiation damage mechanism are described to provide an overview of how stable defects are formed by displacement cascades, as well as the nature and morphology of the defects themselves. The impact of the primary variables cascade energy and irradiation temperature are discussed, along with a range of secondary factors that can influence damage formation.Radiation-induced changes in microstructure and mechanical properties in structural materials are the result of a complex set of physical processes initiated by the collision between an energetic particle (neutron or ion) and an atom in the lattice. This primary damage event is called an atomic displacement cascade. The simplest description of a displacement cascade is to view it as a series of many billiard-ball-like elastic collisions among the atoms in the material. This chapter describes the formation and evolution of this primary radiation damage mechanism to provide an overview of how stable defects are formed by displacement cascades, as well as the nature and morphology of the defects themselves. The impact of the relevant variables such as cascade energy and irradiation temperature is discussed, and defect formation in different materials is compared.

atomic displacement cascades↗
DOE OSTI2023

VTAnDeM: A python toolkit for simultaneously visualizing phase stability, defect energetics, and carrier concentrations of materials

Phase stability, defect formation energies, and carrier concentrations are closely interrelated features of semiconductors. Due to their joint dependence on the multidimensional chemical potential space, it is challenging to quantitatively establish patterns between these quantities in a given semiconductor, especially when the semiconductor is comprised of multiple elements. To enable synchronous visualization and analysis of these complementary material properties and their interdependence, we developed the Visualization Toolkit for Analyzing Defects in Materials (VTAnDeM). This python-based toolkit allows users to interactively explore how defect formation energies and carrier concentrations vary across the composition and chemical potential spaces of multicomponent semiconductors. Here, we illustrate the computational workflow that employs VTAnDeM as a post-processing tool for first-principles calculations and describe the data organization and theory underlying the visualization scheme. Furthermore, we believe that this software will serve as a useful tool for simultaneously visualizing the often complex and non-intuitive chemical potential – defect – carrier concentration phase space of semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Simulation of radiation-defect formation processes in heterostructures with self-assembled Ge(Si)/Si(001) nanoislands under neutron irradiation

TRISQD software is developed for the computer simulation of processes in which radiation defects are formed under the corpuscular irradiation of semiconductor heterostructures with lenticular nanoinclusions of various shapes. The computer program is used to study defect-formation processes in p-i-n diodes with the i region having a built-in 20-period lattice of self-assembled Ge(Si) nanoislands formed under irradiation with high-energy neutrons. It is found that the fraction of Ge(Si) nanoislands in which point radiation defects are formed under the impact of atomic-displacement cascades is ≤3% of their total number in the lattice. More than 94% of the defects are localized in the bulk of the p, n, and i regions of the diode and in silicon layers that separate sheets of Ge(Si) nanoislands.

36 MATERIALS SCIENCE↗