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At least 1,513 records · Page 84
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Predictions of point defect, surface, and interface properties in semiconductors using first-principles calculations

The energetics, structures, and properties of lattice defects in semiconductors are discussed on the basis of predictions using first-principles calculations. New insights into the atomistic and electronic structure of point defects are obtained, including significant off-centering of Ti antisite defects and local octahedral rotation around O vacancies in SrTiO{sub 3}, both of which are accompanied by electron localization. Another example is the formation of a luminous dopant-vacancy complex in cubic BN. Band alignment at semiconductor surfaces and heterointerfaces is also discussed, with a focus on approximation dependence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Fast in-situ photoluminescence analysis for a recombination parameterization of the fast BO defect component in silicon

Light-induced degradation due to BO defects in silicon consists of a fast initial decay within a few seconds followed by a slower decay within hours to days. Determination of injection dependent charge carrier lifetime curves during the initial decay is challenging due to this short timeframe. We have developed a suitable measurement technique based on in situ photoluminescence measurements and present results of our studies of the fast degradation component. The temporal evolution of the recombination activity is studied and assessed by means of a two-level Shockley-Read-Hall statistics. A quadratic dependence of the fast defect activation on the hole concentration during illumination is demonstrated. We suggest a new parameterization of the recombination activity introduced by fast-formed BO defects featuring energy levels 0.34 eV below the conduction band and 0.31 eV above the valence band. The capture asymmetry ratio determined for the donor level of 18.1 is significantly smaller than previous parameterizations in literature suggest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Structural defects and recombination behavior of excited carriers in Cu(In,Ga)Se{sub 2} solar cells

The carriers’ behavior in neutral region (NTR) and space charged region (SCR) of Cu(In,Ga)Se{sub 2} thin film based solar cells has been investigated by temperature dependent photoluminescence (PL-T), electroluminescence (EL-T) and current-voltage (IV-T) from 10 to 300 K. PL-T spectra show that three kinds of defects, namely V{sub Se}, In{sub Cu} and (In{sub Cu}+V{sub Cu}), are localized within the band gap of NTR and SCR of CIGS layer, corresponding to the energy levels of E{sub C}-0.08, E{sub C}-0.20 and E{sub C}-0.25 eV, respectively. The In{sub Cu} and (In{sub Cu}+V{sub Cu}) deep level defects are non-radiative recombination centers at room temperature. The IV-T and EL-T analysis reveals that the injection modes of electrons from ZnO conduction band into Cu(In,Ga)Se{sub 2} layer are tunneling, thermally-excited tunneling and thermionic emission under 10-40, 60-160, and 180-300 K, respectively. At 10-160 K, the electrons tunnel into (In{sub Cu}+V{sub Cu}) and V{sub se} defect levels in band gap of SCR and the drifting is involved in the emission bands at 0.96 and 1.07 eV, which is the direct evidence for a tunneling assisted recombination. At 180-300 K, the electrons are directly injected into the Cu(In,Ga)Se{sub 2} conduction band, and the emission of 1.13 eV are ascribed to the transitions from the conduction band to the valence band.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Controlling Metastable Native Point-Defect Populations in Cu(In,Ga)Se 2 and Cu 2 ZnSnSe 4 Materials and Solar Cells through Voltage-Bias Annealing

Our contribution describes the influence of low-temperature annealing with and without applied voltage bias on thin-film Cu 2 ZnSnSe 4 (CZTSe), Cu(In,Ga)Se 2 (CIGS), and CdS material properties and solar cell performance. In order to quantify the effects of cation disorder on CZTSe device performance, completed devices were annealed under open-circuit conditions at various temperatures from 110 degrees C to 215 degrees C and subsequently quenched. Measurements on these devices document systematic, reversible changes in solar-cell performance consistent with a reduction in CZTSe band tails at lower annealing temperatures. CIGS and CZTSe solar cells were also annealed at various temperatures (200 degrees C for CIGS and 110 degrees C-215 degrees C for CZTSe) and subsequently quenched with continuously applied voltage bias to explore the effects of non-equilibrium annealing conditions. For both absorbers, large reversible changes in device characteristics correlated with the magnitude and sign of the applied voltage bias were observed. For CZTSe devices, the voltage-bias annealing (VBA) produced reversible changes in open-circuit voltage (VOC) from 289 meV to 446 meV. For CIGS solar cells, even larger changes were observed in device performance: photovoltaic (PV) conversion efficiency of the CIGS device varied from below 3% to above 15%, with corresponding changes in CIGS hole density of about three orders of magnitude. Findings from these VBA experiments are interpreted in terms of changes to the metastable point-defect populations that control key properties in the absorber layers, and in the CdS buffer layer. Computational device modeling was performed to assess the impacts of cation disorder on the CZTSe VOC deficit, and to elucidate the effects of VBA treatments on metastable point defect populations in CZTSe, CIGS, and CdS. Our results indicate that band tails impose important limitations on CZTSe device performance. Device modeling results also indicate that non-equilibrium processing conditions including the effects of voltage bias can dramatically alter point-defect-mediated opto-electronic properties of semiconductors. Implications for optimization of PV materials and connections to long-term stability of PV devices are discussed.

14 SOLAR ENERGY↗
DOE OSTI2018

A tungsten-rhenium interatomic potential for point defect studies

A tungsten-rhenium (W-Re) classical interatomic potential is developed within the embedded atom method (EAM) interaction framework. A force-matching method is employed to fit the potential to ab initio forces, energies, and stresses. Simulated annealing is combined with the conjugate gradient technique to search for an optimum potential from over 1000 initial trial sets. The potential is designed for studying point defects in W-Re systems. It gives good predictions of the formation energies of Re defects in W and the binding energies of W self-interstitial clusters with Re. The potential is further evaluated for describing the formation energy of structures in the σ and χ intermetallic phases. The predicted convex-hulls of formation energy are in excellent agreement with ab initio data. In pure Re, the potential can reproduce the formation energies of vacancy and self-interstitial defects sufficiently accurately, and gives the correct ground state self-interstitial configuration. Furthermore, by including liquid structures in the fit, the potential yields a Re melting temperature (3130 K) that is close to the experimental value (3459 K).

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Deep level defects in low-pressure chemical vapor deposition grown (010) β-Ga 2 O 3

This study provides the full-bandgap evaluation of defect state distributions in beta phase gallium oxide (β-Ga 2 O 3 ) grown by low-pressure chemical vapor deposition (LPCVD) on (010) β-Ga 2 O 3 substrates at high growth of up to 20 µm/h. Deep-level optical spectroscopy and deep-level transient spectroscopy measurements applied to Ni/β-Ga 2 O 3 Schottky diodes revealed the presence of a previously unreported defect state at E C -3.6 eV, which dominated the overall trap distribution in LPCVD grown material. However, states at E C -0.8 eV, E C -2.0 eV, and E C -4.4. eV were also detected, similar to prior studies on β-Ga 2 O 3 grown by other methods, with similar or lower concentrations for the LPCVD samples. The E C -0.8 eV and E C -2.0 eV states were previously connected to residual Fe impurities and gallium vacancies, respectively. The total concentration of traps in the LPCVD material was on par with or lower than the state-of-the-art metal–organic chemical vapor deposition-grown materials despite the much higher growth rate, and the distribution of states showed negligible dependence on SiCl 4 flow rate and doping concentration. These results demonstrate that the high growth rate of LPCVD-grown β-Ga 2 O 3 is very promising for achieving thick, low defect density, and high-quality layers needed for multi-kV device applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Combined molecular and spin dynamics simulation of BCC iron with vacancy defects

Utilizing an atomistic computational model, which handles both translational and spin degrees of freedom, combined molecular and spin dynamics simulations have been performed to investigate the effect of vacancy defects on spin wave excitations in ferromagnetic iron. Fourier transforms of space- and time-displaced correlation functions yield the dynamic structure factor, providing characteristic frequencies and lifetimes of the spin wave modes. A comparison of the system with a 5% vacancy concentration with pure lattice data shows a decrease in frequency and a decrease in lifetime for all transverse spin wave excitations observed. In addition, the clearly defined transverse spin wave excitations are distorted with the introduction of vacancy defects, and we observe reduced excitation lifetimes due to increased magnon–magnon scattering. We observe further evidence of increased magnon–magnon scattering, as the peaks in the longitudinal spin wave spectrum become less distinct. Finally, similar impacts are observed in the vibrational subsystem, with a decrease in characteristic phonon frequency and flattening of lattice excitation signals due to vacancy defects.

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

Computationally guided experimental validation of divacancy defect formation in 4H-SiC

Recent research into solid-state qubits for quantum information science has focused on optically addressable spin defects such as the negatively charged nitrogen-vacancy center in diamond and the neutrally charged divacancy (VV) in 4H-SiC as scalable quantum sensors and networking qubits. Within this context, direct investigations of the structural origin and defect formation dynamics of a sub-set of the VV center in 4H-SiC remain lacking. Here, we take a systematic experimental approach guided by predictions from first-principles simulations to gain a thorough mechanistic understanding of the VV defect formation and control in 4H-SiC. We study the effect of annealing time and temperature on VV formation in high-purity semi-insulating 4H-SiC samples following electron irradiation. Three different temperatures (1123, 1273, and 1473 K) and annealing duration (from 0.5 to 72 h) are chosen to explore VV formation in different regions. We find that samples annealed at 1273 K give the highest VV-related photoluminescence (PL) intensities, in agreement with the prediction from first-principles calculations. Furthermore, the logarithmic dependence of VV-related PL intensities on the annealing duration at 1273 K indicates that 1273 K provides sufficient thermal energy for silicon vacancy migration but not for VV migration. Together, these results suggest that efficient VV formation occurs above the V Si migration temperature and below the VV migration threshold.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

The influence of V-defects, leakage, and random alloy fluctuations on the carrier transport in red InGaN MQW LEDs

Red InGaN-based light-emitting diodes (LEDs) exhibit lower internal quantum efficiencies than violet, blue, and green InGaN LEDs due to a reduction in radiative recombination rates relative to non-radiative recombination rates as the Indium composition increases. Additionally, the larger polarization and band offset barriers between high indium content InGaN quantum wells and GaN quantum barriers increase the forward voltage. In blue and green LEDs, random alloy fluctuations and V-defects play a key role in reducing the forward voltage. When V-defects are present, either naturally or intentionally introduced, they create an alternative path for carrier injection into the MQWs through the V-defect sidewalls. This injection mechanism explains the turn-on voltages of green LEDs. However, in InGaN red LEDs, these two phenomena do not reduce the forward voltage as effectively as in blue and green LEDs, and consequently, the computed forward voltage remains significantly higher than the measured one. Furthermore, currents are observed at low voltages before the turn-on voltage (V<ℏω/e=2.0 V) of red LEDs. To address this, we introduce dislocation-induced tail states in the modeling, suggesting that leakage current through these states may play a significant role both below and at turn-on voltages. The simulation also indicates that leakage carriers below turn-on accumulate, partially diffuse in the QWs, screen the polarization-induced barrier in the low injection regime, and further reduce the forward voltage. Despite these beneficial effects, a drawback of dislocation-induced tail states is the enhanced nonradiative recombination in the dislocation line region. This study provides a detailed analysis of device injection physics in InGaN QW red LEDs and outlines potential optimization strategies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Development of interatomic potential and effect of ordering on defect properties in CrMnV

Developing materials that can withstand extreme environments, such as high radiation doses and elevated temperatures, is crucial for next-generation particle accelerators, including the 2.4 MW Long-Baseline Neutrino Facility. High-Entropy Alloys have emerged as promising candidates for beam window materials due to their superior mechanical strength, corrosion resistance, and radiation tolerance. In this study, we focus on the Cr–Mn–V alloy system, developing and employing machine-learning interatomic potentials (MLIPs) to investigate the formation of an ordered phase and its influence on defect properties. Using hybrid Monte Carlo-Molecular Dynamics simulations, we observe the formation of a B2-ordered phase at lower temperatures, consistent with Density Functional Theory (DFT) predictions. Ordered structures display a bimodal distribution of migration energies and reduced mean square displacement values, indicating suppressed vacancy diffusion. Our results also show that the migration energy barrier varies based on the atomic species, with Mn and V exhibiting the highest and lowest average barriers, respectively. These findings suggest that atomic ordering inhibits defect mobility, potentially enhancing the radiation resistance of CrMnV alloys. The validated MLIP provides a reliable framework for simulations that are faster than traditional DFT while maintaining the accuracy required to study defect and ordering properties.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Peculiarities of spectral properties of a one-dimensional photonic crystal with an anisotropic defect layer of the nanocomposite with resonant dispersion

We have studied the spectral properties of a one-dimensional photonic crystal with a structure defect that represents an anisotropic nanocomposite layer sandwiched between two multilayer dielectric mirrors. The nanocomposite consists of metallic nanoscale inclusions of orientationally ordered spheroidal shape, dispersed in a transparent matrix, and is characterised by an effective resonant permittivity. Each of the two orthogonal polarisations of probe radiation corresponds to a particular plasmon resonant frequency of the nanocomposite. The problem of calculating the transmittance spectrum of the waves with s- and p-polarisations for such structures is solved. Spectral manifestation of splitting of the defect mode depending on the structure parameters and volumetric fraction of the nanospheroids is studied. The essential dependence of the position of maxima of the defect modes in the bandgap of the photonic crystal and their splitting on the incidence angle, polarisation, and the ratio of lengths of the polar and equatorial semi-axes of the spheroidal nanoparticles is shown. (photonic crystals)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Printed Targets with Micron-Scale Feature Patterns for the Study of Ablator Defects on OMEGA

As per present models, laser imprint and implosion symmetry are insufficient to account for observed performance degradation of direct-drive cryogenic fusion implosions. More and better data are needed on ablator defects as a source of hydrodynamic instability and mix. To investigate this, a series of OMEGA experimental campaigns is underway to study isolated target defects. Key requirements are systematic variation of the laser intensity and pulse shape at shot, with highly controlled defect type, geometry, and location. Here, given the need for sub-micron resolution and precise registration of multiple features, two-photon polymerization (TPP) printing was identified as an ideal method to fabricate these targets. TPP printing has enabled controlled formation of designed domes, divots, and vacuoles for studying the combined effect of size and proximity of these features on the hydro performance.

Two-photon polymerization printing↗
DOE OSTI2022

Defects in bent-core liquid crystals

The spatial organization of liquid crystals (LCs) is governed by molecular shapes and interactions and reveals itself at the macroscopic scale by anisotropic properties and various textures with an abundance of topological defects. LC defects, representing singular and non-singular distortions of the orientational order, carry signatures of the undistorted ground LC state and bear specific information that helps to identify phases in newly synthesized materials. The review describes defects in materials with bent-core shape of molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Dark matter from decaying topological defects

We study dark matter production by decaying topological defects, in particular cosmic strings. In topological defect or ''top-down'' (TD) scenarios, the dark matter injection rate varies as a power law with time with exponent p−4. We find a formula in closed form for the yield for all p < 3/2, which accurately reproduces the solution of the Boltzmann equation. We investigate two scenarios (p = 1, p = 7/6) motivated by cosmic strings which decay into TeV-scale states with a high branching fraction into dark matter particles. For dark matter models annihilating either by s-wave or p-wave, we find the regions of parameter space where the TD model can account for the dark matter relic density as measured by Planck. We find that topological defects can be the principal source of dark matter, even when the standard freeze-out calculation under-predicts the relic density and hence can lead to potentially large ''boost factor'' enhancements in the dark matter annihilation rate. We examine dark matter model-independent limits on this scenario arising from unitarity and discuss example model-dependent limits coming from indirect dark matter search experiments. In the four cases studied, the upper bound on Gμ for strings with an appreciable channel into TeV-scale states is significantly more stringent than the current Cosmic Microwave Background limits.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

First-Principles Framework for the Prediction of Intersystem Crossing Rates in Spin Defects: The Role of Electron Correlation

Optically active spin defects in solids are promising platforms for quantum technologies. In this work, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical spin-polarization cycle used to address spin defects. Considering the nitrogen-vacancy center in diamond as a case study, we demonstrate that our framework effectively captures electron correlation effects in the calculation of many-body electronic states and their spin-orbit coupling and electron-phonon interactions, while systematically addressing finite-size effects. We validate our predictions by carrying out measurements of fluorescence lifetimes, finding excellent agreement between theory and experiments. The framework presented here provides a versatile and robust tool for exploring the optical cycle of varied spin defects entirely from first principles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Quantum material topology via defect engineering

Current approaches of discovering new topological quantum materials, such as (magnetic) Weyl materials, by screening material databases or by rational design suffer from experimental challenges in growing the material in the desired geometry, hampering their potential applications. We take an approach of defect-engineering a topology starting from systems with experimentally well-controlled growth . Using SnTe, an experimentally viable topological crystalline insulator, as our model system, we elucidate the different effects of breaking time-reversal, inversion, and mirror symmetries using magnetic dopant defects, to controllably induce a topological phase transition. To this effect, we compute the thermodynamics, magnetism, and band-structure topology of magnetically doped SnTe using a full ab initio approach. In this process, we have discovered that Cr-doped SnTe is a Weyl semimetal. We have computed its classic Fermi-arc experimental signature on the (001) surface and also showed that it has a large anamolous Hall conductivity (AHC) of ~ 250 Ω - 1 cm - 1 . We predict a large Curie temperature ( T c ) of 62 K even at 3.3 % doping, with both T c and AHC being tunable with Cr concentration, suggesting potential for room-temperature applications. Our study in general paves the way for defect-designing room-temperature topological quantum phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Fixed-node diffusion Monte Carlo description of nitrogen defects in zinc oxide

Using the fixed-node diffusion Monte Carlo (FN-DMC) method, we evaluate the formation energies and charge transition levels of substitutional nitrogen defects in the wide-band-gap semiconductor zinc oxide. The use of a direct-solution, many-body approach inherently secures a good description of electron-electron interactions, achieving high accuracy without adjustable parameters. According to FN-DMC nitrogen is a deep acceptor with a charge transition level 1.0(3) eV above the valence-band maximum when 72-atom supercells are used. This result falls on the lower end of typically reported hybrid density functional results for the same size supercells, which range from 1.0 to 1.8 eV. Further, residual finite-size effects due to charged defect image interactions in the 72-atom supercells are estimated by supercell extrapolation within hybrid density functional theory. When the finite-size correction is included, we obtain a deep acceptor at 1.6(3) eV. This result is in good agreement with recent experimental measurements. We also analyze the local compressibility of charge according to FN-DMC and common density functionals and find that the use of hybrid functionals obtains compressibilities in better agreement with the many-body theory. Our work illustrates the application of the FN-DMC method to a challenging point defect problem, demonstrating that uncertainties and approximations can be well controlled.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Electronic properties of doped and defective NiO: A quantum Monte Carlo study

NiO is a canonical Mott (or charge-transfer) insulator and as such is notoriously difficult to describe using density functional theory (DFT) based electronic structure methods. Doped Mott insulators such as NiO are of interest for various applications but rigorous theoretical descriptions are lacking. Here, we use quantum Monte Carlo methods, which very accurately include electron-electron interactions, to examine energetics, charge- and spin-structures of NiO with various point defects, such as vacancies or substitutional doping with potassium. The formation energy of a potassium dopant is significantly lower than for a Ni vacancy, making potassium an attractive monovalent dopant for NiO. We compare our results with DFT results that include an on-site Hubbard U (DFT+U) to account for correlations and find relatively large discrepancies for defect formation energies as well as for charge and spin redistributions in the presence of point defects. Finally, it is unlikely that single-parameter fixes of DFT may be able to obtain accurate accounts of anything but a single parameter, e.g., band gap; responses that, maybe in addition to the band gap, depend in subtle and complex ways on ground state properties, such as charge and spin densities, are likely to contain quantitative and qualitative errors.

36 MATERIALS SCIENCE↗