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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

A Theoretical Investigation into the Role of Surface Defects for Oxygen Evolution on RuO 2

Here, the inability of conventional theoretical models to corroborate the well-known experimental activity of RuO 2 for the oxygen evolution reaction (OER) has recently been the subject of numerous research efforts. In this study, we use density functional theory calculations to investigate the possibility that surface defects formed during dissolution are responsible for the OER activity of RuO 2 . It has been well-established experimentally that RuO 2 undergoes dissolution during OER, yet little is known about the atomic structure or catalytic reactivity of the resulting defect sites. Through simulation of point defects, steps, and kinks derived from the RuO 2 (110) surface, we discover a 0.7 eV range in the primary descriptor for OER activity, with the most active sites outperforming those at the ideal (110) surface by nearly 0.5 eV. We postulate that these variations in reactivity are due to differences in the local electronic structure, and we investigate in more detail the electronic structure of two singly coordinated sites at the same Ru atom located at a kink. Finally, we investigate possible dissolution pathways that may proceed at the RuO 2 surface under OER conditions.

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

Temperature Dependence of Self-diffusion in Cr2O3 from First Principles

Understanding and predicting the dominant diffusion processes in Cr2O3 is essen- tial to its optimization for anti-corrosion coatings, spintronics, and other applications. Despite significant theoretical effort in modeling defect mediated diffusion in Cr2O3 the correlation with experimentally measured diffusivities remains poor partly due to the insufficient accuracy of the theoretical approaches. Here an attempt to resolve these discrepancies is made through high accuracy density functional theory simulations cou- pled with grand canonical formalism of defect thermochemistry. In this approach, point defect formation energies were computed using hybrid exchange correlation functional. This level of theory proved to be essential for achieving the agreement with experi- mental self-diffusion coefficients. The analysis of the resulting self-diffusion coefficients indicate that chromium has higher mobility at low temperatures and high oxygen partial pressures, in particular at standard temperature and pressure conditions. At high vacuum, high temperature conditions, oxygen diffusion becomes dominant. At Cr/Cr2O3 interfaces O vacancies were found to be more mobile than Cr vacancies at all temperatures. Cr diffuses preferentially along the c-axis at low temperatures but switches to basal plane at higher temperatures. O diffusion is primarily bound to basal plane at all temperatures.

Medasani, Bharat K.↗
DOE OSTI2019

A mechanism of defect-enhanced phase transformation kinetics in lithium iron phosphate olivine

Abstract Antisite defects are a type of point defect ubiquitously present in intercalation compounds for energy storage applications. While they are often considered a deleterious feature, here we elucidate a mechanism of antisite defects enhancing lithium intercalation kinetics in LiFePO 4 by accelerating the FePO 4 → LiFePO 4 phase transformation. Although Fe Li antisites block Li movement along the [010] migration channels in LiFePO 4 , phase-field modeling reveals that their ability to enhance Li diffusion in other directions significantly increases the active surface area for Li intercalation in the surface-reaction-limited kinetic regime, which results in order-of-magnitude improvement in the phase transformation rate compared to defect-free particles. Antisite defects also promote a more uniform reaction flux on (010) surface and prevent the formation of current hotspots under galvanostatic (dis)charging conditions. We analyze the scaling relation between the phase boundary speed, Li diffusivity and particle dimensions and derive the criteria for the co-optimization of defect content and particle geometry. A surprising prediction is that (100)-oriented LiFePO 4 plates could potentially deliver better performance than (010)-oriented plates when the Li intercalation process is surface-reaction-limited. Our work suggests tailoring antisite defects as a general strategy to improve the rate performance of phase-changing battery compounds with strong diffusion anisotropy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Experimental and theoretical studies of native deep-level defects in transition metal dichalcogenides

Abstract Transition metal dichalcogenides (TMDs), especially in two-dimensional (2D) form, exhibit many properties desirable for device applications. However, device performance can be hindered by the presence of defects. Here, we combine state of the art experimental and computational approaches to determine formation energies and charge transition levels of defects in bulk and 2D MX 2 (M = Mo or W; X = S, Se, or Te). We perform deep level transient spectroscopy (DLTS) measurements of bulk TMDs. Simultaneously, we calculate formation energies and defect levels of all native point defects, which enable identification of levels observed in DLTS and extend our calculations to vacancies in 2D TMDs, for which DLTS is challenging. We find that reduction of dimensionality of TMDs to 2D has a significant impact on defect properties. This finding may explain differences in optical properties of 2D TMDs synthesized with different methods and lays foundation for future developments of more efficient TMD-based devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Impact of proton irradiation on conductivity and deep level defects in β-Ga 2 O 3

Single crystalline bulk and epitaxially grown gallium oxide (β–Ga 2 O 3 ) was irradiated by 0.6 and 1.9 MeV protons to doses ranging from 5 × 10 9 to 6 × 10 14 cm -2 in order to study the impact on charge carrier concentration and electrically active defects. Samples irradiated to doses at or above 2 × 10 13 cm -2 showed a complete removal of free charge carriers in their as-irradiated state, whereas little or no influence was observed below doses of 6 × 10 12 cm -2 . From measurements at elevated temperatures, a thermally activated recovery process is seen for the charge carriers, where the activation energy for recovery follow a second-order kinetics with an activation energy of ~1.2 eV. Combining the experimental results with hybrid functional calculations, we propose that the charge carrier removal can be explained by Fermi-level pinning far from the conduction band minimum (CBM) due to gallium interstitials (Ga i ), vacancies (V Ga ), and antisites (Ga O ), while migration and subsequent passivation of V Ga via hydrogen-derived or V O defects may be responsible for the recovery. Following the recovery, deep level transient spectroscopy (DLTS) reveals generation of two deep levels, with energy positions around 0.75 and 1.4 eV below the CBM. Of these two levels, the latter is observed to disappear after the initial DLTS measurements, while the concentration of the former increases. Here, we discuss candidate possibilities and suggest that the origins of these levels are more likely due to a defect complex than an isolated point defect.

36 MATERIALS SCIENCE↗
NASA NTRS2004

Quantification Of 4H- To 3C-Polymorphism In Silicon Carbide (SiC) Epilayers And An Investigation Of Recombination-Enhanced Dislocation Motion In SiC By Optical Emission Microscopy (Oem) Techniques

Environments that impose operational constraints on conventional silicon-(Si) based semiconductor devices frequently appear in military- and space-grade applications. These constraints include high temperature, high power, and high radiation environments. Silicon carbide (SiC), an alternative type of semiconductor material, has received abundant research attention in the past few years, owing to its radiation-hardened properties as well as its capability to withstand high temperatures and power levels. However, the growth and manufacture of SiC devices is still comparatively immature, and there are severe limitations in present crystal growth and device fabrication processes. Among these limitations is a variety of crystal imperfections known as defects. These imperfections can be point defects (e.g., vacancies and interstitials), line defects (e.g., edge and screw dislocations), or planar defects (e.g., stacking faults and double-positioning boundaries). All of these defects have been experimentally shown to be detrimental to the performance of electron devices made from SiC. As such, it is imperative that these defects are significantly reduced in order for SiC devices to become a viable entity in the electronics world. The NASA Glenn High Temperature Integrated Electronics & Sensors Team (HTIES) is working to identify and eliminate these defects in SiC by implementing improved epitaxial crystal growth procedures. HTIES takes two-inch SiC wafers and etches patterns, producing thousands of mesas into each wafer. Crystal growth is then carried out on top of these mesas in an effort to produce films of improved quality-resulting in electron devices that demonstrate superior performance-as well as fabrication processes that are cost-effective, reliable, and reproducible. In this work, further steps are taken to automate HTIES' SiC wafer inspection system. National Instruments LabVIEW image processing and pattern recognition routines are developed that are capable of quantifying and mapping defects on both the substrate and mesa surfaces, and of quantifying polymorphic changes in the grown materials. In addition, an optical emission microscopy (OEM) system is developed that will facilitate comprehensive study of recombination-enhanced dislocation motion (REDM).

Speer, Kevin M.↗
DOE OSTI2014

Impact of strain on electronic defects in (Mg,Zn)O thin films

We have investigated the impact of strain on the incorporation and the properties of extended and point defects in (Mg,Zn)O thin films by means of photoluminescence, X-ray diffraction, deep-level transient spectroscopy (DLTS), and deep-level optical spectroscopy. The recombination line Y₂, previously detected in ZnO thin films grown on an Al-doped ZnO buffer layer and attributed to tensile strain, was exclusively found in (Mg,Zn)O samples being under tensile strain and is absent in relaxed or compressively strained thin films. Furthermore a structural defect E3´ can be detected via DLTS measurements and is only incorporated in tensile strained samples. Finally it is shown that the omnipresent deep-level E3 in ZnO can only be optically recharged in relaxed ZnO samples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Comparative study of defect levels in GaInNAs, GaNAsSb, and GaInNAsSb for high-efficiency solar cells

Background doping and defect levels in GaInNAs, GaNAsSb, and GaInNAsSb solar cells with 1 eV band-gap are reported. Localized point defect induced traps were observed showing broadest defect distribution in GaInNAsSb. Incorporation of Sb reduced the unintentional p-type background doping by an order of magnitude, but increased the capture cross sections of deep levels by three orders of magnitude. The thermal activation energy of the dominating hole trap was increased from 350 meV for GaInNAs to 560 meV for GaNAsSb. Annealing of GaNAsSb solar cells improved the open circuit voltage from 280 mV to 415 mV, owing to the reduction in trap density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

First principles investigation of dopants and defect complexes in CdSe$_x$Te$_{1-x}$

Se alloying is a common approach to improve the performance of CdTe solar cells by tuning the bandgap, defect levels, and carrier density. A fundamental understanding of these improvements, specifically the effect of Se alloying on the behavior of defects and dopants in CdTe, remains unclear. Here, in this work, we present a density functional theory (DFT) study of point defect energetics in CdTe and CdSe x Te 1-x with x = 0.25, leading to a comparison of how native defects, dopants (As and Cu), impurities (Cl and O), and related defect complexes behave in CdTe vs CdSe x Te 1-x . Our calculations, performed by combining semi-local and nonlocal hybrid functionals, show a general lowering of the formation energies of native defects as well as substitutional defects formed by As and Cl upon Se addition. For successful p-type doping with As, destabilizing Cl-based defects in the CdSeTe lattice would be essential. We find evidence for some low-energy defect complexes of As, Cl, and O in CdSe 0.25 Te 0.75 . The computed defect formation energies further enable estimates of temperature-dependent defect concentrations and self-consistent Fermi levels. A comparison of defect energetics with the energies of impurity phases reveals that As, Cu, Cl, and O overwhelmingly prefer being segregated to unwanted As 2 O 5 , AsCl 3 , Cd 2 AsCl 2 , and CuO x phases rather than remain at defect sites, but such segregation is less likely to happen in CdSe 0.25 Te 0.75 than in CdTe. Overall, our work presents a list of likely defects and complexes in CdTe and Se-incorporated CdTe, paving the way to explain and mitigate limited dopant activation in experimental observations.

CdTe↗
DOE OSTI2013

Effects of surface oxide layer on nanocavity formation and silver gettering in hydrogen ion implanted silicon

We have made an investigation of the surface oxide effects on nanocavity formation in hydrogen implanted silicon and the influence of resultant nanocavities on diffusion and gettering of implanted silver atoms. A wafer with a 200-nm SiO{sub 2} surface layer was implanted with 22.5 keV H ions to a dose of 1 Multiplication-Sign 10{sup 17} cm{sup -2}, yielding the concentration peak of implanted H ions at {approx}140 nm below the SiO{sub 2}/Si interface. Subsequently, two sets of Si samples were prepared, depending on whether the oxide layer was etched off before (Group-A) or after (Group-B) post-H-implantation annealing. As evidenced by transmission electron microscopy, Group-A samples exhibited an array of large-sized nanocavities in hexagon-like shape, extending from the surface to the depth {approx}140 nm, whereas a narrow band of sphere-shaped nanocavities of small size was present around 140 nm below the surface in Group-B samples. These Si samples with pre-existing nanocavities were further implanted with Ag ions in the surface region ({approx}40 nm projected range) and post-Ag-implantation annealing was conducted in the temperature range between 600 and 900 Degree-Sign C. Measurements based on Rutherford backscattering spectroscopy revealed much different behaviors for Ag redistribution and defect accumulation in these two sets of samples. Compared to the case for Group-B Si, Group-A Si exhibited a lower concentration of residual defects and a slower kinetics in Ag diffusion as well. We discuss the role of thick surface oxide in point defect generation and recombination, and the consequence on nanocavity formation and defect retention in Si. The properties of nanocavities, e.g., their depth distribution, size, and even shape, are believed to be responsible for the observed disparities between these samples, including an interesting contrast of surface vs. bulk diffusion phenomena for implanted Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Low-Temperature epitaxial growth of InGaAs films on InP(100) and InP(411)A substrates

The structural and electrical characteristics of In{sub 0.53}Ga{sub 0.47}As epitaxial films, grown in the low-temperature mode on InP substrates with (100) and (411)A crystallographic orientations at flow ratios of As4 molecules and In and Ga atoms of γ = 29 and 90, have been comprehensively studied. The use of InP(411)A substrates is shown to increase the probability of forming two-dimensional defects (twins, stacking faults, dislocations, and grain boundaries), thus reducing the mobility of free electrons, and As{sub Ga} point defects, which act as donors and increase the free-electron concentration. An increase in γ from 29 to 90 leads to transformation of single-crystal InGaAs films grown on (100) and (411)A substrates into polycrystalline ones.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Electrical degradation of double-Schottky barrier in ZnO varistors

Researches on electrical degradation of double-Schottky barrier in ZnO varistors are reviewed, aimed at the constitution of a full picture of universal degradation mechanism within the perspective of defect. Recent advances in study of ZnO materials by atomic-scale first-principles calculations are partly included and discussed, which brings to our attention distinct cognition on the native point defects and their profound impact on degradation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Structural and optical properties of dense vertically aligned ZnO nanorods grown onto silver and gold thin films by galvanic effect with iron contamination

Highlights: • ZnO nanorods were grown on Au and Ag films in aqueous solution by galvanic effect. • The method is prone to metal contamination which can influence the ZnO properties. • Iron doping improves the lattice matching between ZnO and the substrate. • Energy levels of point defects are lowered and the light emission is red-shifted. • Galvanic-induced nucleation starts and proceeds continuously during the growth. - Abstract: Dense arrays of vertically aligned ZnO nanorods have been grown onto either silver or gold seedless substrates trough a simple hydrothermal method by exploiting the galvanic effect between the substrate and metallic parts. The nanorods exhibit larger bases and more defined hexagonal shapes, in comparison with standard non-galvanic wet-chemistry synthesis. X-ray diffraction (XRD) shows that the iron contamination, associated with the galvanic contact, significantly improves the in-plane compatibility of ZnO with the Au and Ag cubic lattice. Photoluminescence (PL) measurements indicate that the contamination does not affect the number density of localized defects, but lowers their energy levels uniformly; differently, the band-edge emission is not altered appreciably. Finally, we have found that the ZnO hetero-nucleation by galvanic effect initiates at different times in different sites of the substrate area. Our results can be useful for the fabrication of high performance piezonanodevices comprising high-density metal-to-ZnO nanoscaled junctions without intermediate polycrystalline layers.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1993

Electronic characterization of defects in narrow gap semiconductors

The study of point defects in semiconductors has a long and honorable history. In particular, the detailed understanding of shallow defects in common semiconductors traces back to the classic work of Kohn and Luttinger. However, the study of defects in narrow gap semiconductors represents a much less clear story. Here, both shallow defects (caused by long range potentials) and deep defects (from short range potentials) are far from being completely understood. In this study, all results are calculational and our focus is on the chemical trend of deep levels in narrow gap semiconductors. We study substitutional (including antisite), interstitial and ideal vacancy defects. For substitutional and interstitial impurities, the efects of relaxation are included. For materials like Hg(1-x)Cd(x)Te, we study how the deep levels vary with x, of particular interest is what substitutional and interstitial atoms yield energy levels in the gap i.e. actually produce deep ionized levels. Also, since the main technique utilized is Green's functions, we include some summary of that method.

Patterson, James D.↗
DOE OSTI2014

Suppression of tin precipitation in SiSn alloy layers by implanted carbon

By combining transmission electron microscopy and Rutherford backscattering spectrometry, we have identified carbon related suppression of dislocations and tin precipitation in supersaturated molecular-beam epitaxial grown SiSn alloy layers. Secondary ion mass spectrometry has exposed the accumulation of carbon in the SiSn layers after high temperature carbon implantation and high temperature thermal treatment. Strain-enhanced separation of point defects and formation of dopant-defect complexes are suggested to be responsible for the effects. The possibility for carbon assisted segregation-free high temperature growth of heteroepitaxial SiSn/Si and GeSn/Si structures is argued.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Tuning thermal conductivity in homoepitaxial SrTiO{sub 3} films via defects

We demonstrate the ability to tune the thermal conductivity of homoepitaxial SrTiO{sub 3} films deposited by reactive molecular-beam epitaxy by varying growth temperature, oxidation environment, and cation stoichiometry. Both point defects and planar defects decrease the longitudinal thermal conductivity (k{sub 33}), with the greatest decrease in films of the same composition observed for films containing planar defects oriented perpendicular to the direction of heat flow. The longitudinal thermal conductivity can be modified by as much as 80%—from 11.5 W m{sup −1}K{sup −1} for stoichiometric homoepitaxial SrTiO{sub 3} to 2 W m{sup −1}K{sup −1} for strontium-rich homoepitaxial Sr{sub 1+δ}TiO{sub x} films—by incorporating (SrO){sub 2} Ruddlesden-Popper planar defects.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Prediction of Thermal Conductivity for Irradiated SiC/SiC Composites by Informing Continuum Models with Molecular Dynamics Data

This article proposes a new method to estimate the thermal conductivity of SiC/SiC composites subjected to neutron irradiation. The modeling method bridges different scales from the atomic scale to the scale of a 2D SiC/SiC composite. First, it studies the irradiation-induced point defects in perfect crystalline SiC using molecular dynamics (MD) simulations to compute the defect thermal resistance as a function of vacancy concentration and irradiation dose. The concept of defect thermal resistance is explored explicitly in the MD data using vacancy concentrations and thermal conductivity decrements due to phonon scattering. Point defect-induced swelling for chemical vapor deposited (CVD) SiC as a function of irradiation dose is approximated by scaling the corresponding MD results for perfect crystal β-SiC to experimental data for CVD-SiC at various temperatures. The computed thermal defect resistance, thermal conductivity as a function of grain size, and definition of defect thermal resistance are used to compute the thermal conductivities of CVD-SiC, isothermal chemical vapor infiltrated (ICVI) SiC and nearly-stoichiometric SiC fibers. The computed fiber and ICVI-SiC matrix thermal conductivities are then used as input for an Eshelby-Mori-Tanaka approach to compute the thermal conductivities of 2D SiC/SiC composites subjected to neutron irradiation within the same irradiation doses. Predicted thermal conductivities for an irradiated Tyranno-SA/ICVI-SiC composite are found to be comparable to available experimental data for a similar composite ICVI-processed with these fibers.

SiC/SiC composites, thermal conductivity, fiber/ma↗
DOE OSTI2021

Minimizing hydrogen vacancies to enable highly efficient hybrid perovskites

Defect-induced non-radiative losses are currently limiting the performance of hybrid perovskite devices. Experimental reports have indicated the existence of point defects that act as detrimental non-radiative recombination centres under iodine-poor synthesis conditions. However, the microscopic nature of these defects is still unknown. Here we demonstrate that hydrogen vacancies can be present in high densities under iodine-poor conditions in the prototypical hybrid perovskite MAPbI 3 (MA = CH 3 NH 3 ). They act as very efficient non-radiative recombination centres with an exceptionally high carrier capture coefficient of 10 –4 cm 3 s –1 . By contrast, the hydrogen vacancies in FAPbI 3 [FA = CH(NH 2 ) 2 ] are much more difficult to form and have a capture coefficient that is three orders of magnitude lower. Our study unveils the critical but overlooked role of hydrogenvacancies in hybrid perovskites and rationalizes why FA is essential for realizing high efficiency in hybrid perovskite solar cells. Furthermore, minimizing the incorporation of hydrogen vacancies is key to enabling the best performance of hybrid perovskites.

14 SOLAR ENERGY↗