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At least 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Building and exploring libraries of atomic defects in graphene: Scanning transmission electron and scanning tunneling microscopy study

The presence and configurations of defects are primary components determining materials functionality. Their population and distribution are often nonergodic and dependent on synthesis history, and therefore rarely amenable to direct theoretical prediction. Here, dynamic electron beam–induced transformations in Si deposited on a graphene monolayer are used to create libraries of possible Si and carbon vacancy defects. Deep learning networks are developed for automated image analysis and recognition of the defects, creating a library of (meta) stable defect configurations. Density functional theory is used to estimate atomically resolved scanning tunneling microscopy (STM) signatures of the classified defects from the created library, allowing identification of several defect types across imaging platforms. This approach allows automatic creation of defect libraries in solids, exploring the metastable configurations always present in real materials, and correlative studies with other atomically resolved techniques, providing comprehensive insight into defect functionalities.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Characterization of ZnO thin films grown on different p-Si substrate elaborated by solgel spin-coating method

Highlights: • High quality ZnO thin films grown on different p-Si substrates were successful obtained by sol–gel process. • PL measurement revealed that ZnO thin film grown on porous Si has the better optical quality. • I–V characteristics for all heterojunctions exhibit successful diode formation. • The diode ZnO/PSi shows a better photovoltaic effect under illumination with a maximum {sub Voc} of 0.2 V. - Abstract: In this study, ZnO thin films are deposited by sol–gel technique on p-type crystalline silicon (Si) with [100] orientation, etched silicon and porous silicon. The structural analyses showed that the obtained thin films were polycrystalline with a hexagonal wurtzite structure and preferentially oriented along the c-axis direction. Morphological study revealed the presence of rounded and facetted grains irregularly distributed on the surface of all samples. PL spectra at room temperature revealed that ZnO thin film grown on porous Si has a strong UV emission with low defects in the visible region comparing with ZnO grown on plat Si and etched Si surface. The heterojunction parameters were evaluated from the (I–V) under dark and illumination at room temperature. The ideality factor, barrier height and series resistance of heterojunction grown on different p-Si substrates are determined by using different methods. Best electrical properties are obtained for ZnO layer deposited on porous silicon.

36 MATERIALS SCIENCE↗
DOE OSTI2019

In Situ Optical Absorption Studies of Point Defect Kinetics and Thermodynamics in Oxide Thin Films

The authors discuss the use of in situ optical absorption to probe point defect equilibria and kinetics in oxides, with particular attention to thin films and high-temperature measurements evaluating changes in oxygen content. The introduction notes the effect of point defects on oxide behavior, including differences in thin films versus bulk materials, and describes methods to evaluate point defect equilibria and kinetics; advantages of optical absorption among these methods are highlighted. Section 2 provides an overview of how optical absorption and point defect concentrations are related, including various possible structural and electronic origins of defect-mediated absorption changes corresponding to oxygen content changes. Section 3 traces the development of historical understanding of optical absorption in nonstoichiometric oxides and emergence of thin film applications and measurement approaches that resulted. Section 4 details the procedure for determining surface exchange coefficients from optical transmission relaxation measurements and provides specific examples of how this approach uniquely has enabled new insights into thin film surface exchange behavior with and without current collectors. Section 5 provides examples of optically derived diffusivity measurements and comparisons of bulk and thin film defect equilibria. Section 7 outlines potential opportunities and future developments in this area, and Section 7 concludes the manuscript.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Analysis of Radiation Effects in Silicon using Kinetic Monte Carlo Methods

The transient degradation of semiconductor device performance under irradiation has long been an issue of concern. Neutron irradiation can instigate the formation of quasi-stable defect structures, thereby introducing new energy levels into the bandgap that alter carrier lifetimes and give rise to such phenomena as gain degradation in bipolar junction transistors. Normally, the initial defect formation phase is followed by a recovery phase in which defect-defect or defect-dopant interactions modify the characteristics of the damaged structure. A kinetic Monte Carlo (KMC) code has been developed to model both thermal and carrier injection annealing of initial defect structures in semiconductor materials. The code is employed to investigate annealing in electron-irradiated, p-type silicon as well as the recovery of base current in silicon transistors bombarded with neutrons at the Los Alamos Neutron Science Center (LANSCE) “Blue Room” facility. Our results reveal that KMC calculations agree well with these experiments once adjustments are made, within the appropriate uncertainty bounds, to some of the sensitive defect parameters.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2011

Low-temperature transport properties of multigraphene films grown on the SiC surface by sublimation

Multigraphene films grown by sublimation on the surface of a semi-insulating 6H-SiC substrate have been studied. It is shown that pregrowth annealing of the substrate in a quasiclosed growth cell improves the structural quality of a multigraphene film. Ohmic contacts to the film have been fabricated, and the Hall effect has been studied at low temperatures. It is found that a 2D electron gas exists in the films. It is concluded that the conductivity of the film is determined by defects existing within the graphene layer or at the interface between the graphene film and a SiC substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Mesoscale Effects in Electrochemical Conversion: Coupling of Chemistry to Atomic- and Nanoscale Structure in Iron-Based Electrodes

The complex coupling of atomic, chemical, and electronic transformations across multiple length scales underlies the performance of electrochemical energy storage devices. Here, the coupling of chemistry with atomic- and nanoscale structure in iron conversion electrodes is resolved by combining pair distribution function (PDF) and small-angle X-ray scattering (SAXS) analysis for a series of Fe fluorides, oxyfluorides, and oxides. The data show that the anion chemistry of the initial electrode influences the abundance of atomic defects in the Fe atomic lattice. This, in turn, is linked to different atom mobilities and propensity for particle growth. Competitive nanoparticle growth in mixed anion systems contributes to a distinct nanostructure, without the interconnected metallic nanoparticles formed for single anion systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First-principles study of the T center in silicon

The T center in silicon is a well-known carbon-based color center that has been recently considered for quantum technology applications. Using first-principles computations, we show that the excited state is formed by a defect-bound exciton made of a localized defect state occupied by an electron to which a hole is bound. The localized state is of strong carbon p character and reminiscent of the localization of the unpaired electron in the ethyl radical molecule. The radiative lifetime for the defect-bound exciton is calculated to be on the order of microseconds, much longer than for other quantum defects such as the nitrogen vacancy center in diamond and in agreement with experiments. The longer lifetime is associated with the small transition dipole moment as a result of the very different nature of the localized and delocalized states forming the defect-bound exciton. Finally, we use first-principles calculations to assess the stability of the T center. Here, we find the T center to be stable against decomposition into simpler defects when keeping the stoichiometry fixed. However, we identify that the T center is easily prone to (de)hydrogenation and so requires very precise annealing conditions (temperature and atmosphere) to be efficiently formed.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Microstructure evolution in ion-irradiated of UO{sub 2}

Uranium dioxide (UO{sub 2}) is today's most widely used nuclear fuel in commercial light water reactors. The cumulative radiation damage during the fission process causes severe degradation in the thermophysical properties of UO{sub 2} fuels, which limits their lifetime and increases their operational cost. There are four main sources for decreasing the thermal conductivity during reactor-irradiation: i) irradiation induced defects, ii) solid fission products, iii) fission gas and volatile fission products, and iv) fission gas precipitation and porosity evolution. Therefore, investigating the defect production and evolution, and fission product transport under irradiation, and revealing their physical mechanisms is of great importance in understanding the degradation of thermophysical properties of UO{sub 2} fuels. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

The role of temperature on defect diffusion and nanoscale patterning in graphene

Graphene is of great scientific interest due to a variety of unique properties such as ballistic transport, spin selectivity, the quantum hall effect, and other quantum properties. Nanopatterning and atomic scale modifications of graphene are expected to enable further control over its intrinsic properties, providing ways to tune the electronic properties through geometric and strain effects, introduce edge states and other local or extended topological defects, and sculpt circuit paths. The focused beam of a scanning transmission electron microscope (STEM) can be used to remove atoms, enabling milling, doping, and deposition. Utilization of a STEM as an atomic scale fabrication platform is increasing; however, a detailed understanding of beam-induced processes and the subsequent cascade of aftereffects is lacking. Here, we examine the electron beam effects on atomically clean graphene at a variety of temperatures ranging from 400 to 1000 °C. We find that temperature plays a significant role in the milling rate and moderates competing processes of carbon adatom coalescence, graphene healing, and the diffusion (and recombination) of defects. The results of this work can be applied to a wider range of 2D materials and introduce better understanding of defect evolution in graphite and other bulk layered materials.

36 MATERIALS SCIENCE↗
DOE OSTI2016

In situ studies on radiation tolerance of nanotwinned Cu

We investigate the radiation response of nanotwinned Cu by using in situ Kr ion irradiation technique inside a transmission electron microscope. In comparison with coarse grained Cu, nanotwinned Cu exhibits smaller defect size and lower defect density. In situ studies also show that twin boundaries effectively remove a large number of defect clusters. The life time of defect clusters in nanotwinned Cu is very different from that in its coarse grained counterpart. This study provides further evidence on twin-boundary enabled radiation tolerance in nanotwinned metals.

Material Science↗
DOE OSTI2011

Gradient Improvement by Removal of Identified Local Defects

Recent experience of ILC cavity processing and testing at Jefferson Lab has shown that some 9-cell cavities are quench limited at a gradient in the range of 15-25 MV/m. Further studies reveal that these quench limits are often correlated with sub-mm sized and highly localized geometrical defects at or near the equator weld. There are increasing evidence to show that these genetic defects have their origin in the material or in the electron beam welding process (for example due to weld irregularities or splatters on the RF surface and welding porosity underneath the surface). A local defect removal method has been proposed at Jefferson Lab by locally re-melting the niobium material. Several 1-cell cavities with known local defects have been treated by using the JLab local e-beam re-melting method, resulting in gradient and Q0 improvement. We also sent 9-cell cavities with known gradient limiting local defects to KEK for local grinding and to FNAL for global mechanical polishing. We report on the results of gradient improvements by removal of local defects in these cavities.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Radiation damage in cubic ZrO 2 and yttria-stabilized zirconia from molecular dynamics simulations

Here, we perform molecular dynamics simulation on cubic ZrO 2 and yttria-stabilized zirconia (YSZ) to elucidate defect cluster formation resulting from radiation damage, and evaluate the impact of Y-dopants. Interstitial clusters composed of split-interstitial building blocks, i.e., Zr-Zr or Y-Zr are formed. Moreover, oxygen vacancies control cation defect migration; in their presence, Zr interstitials aggregate to form split-interstitials whereas in their absence Zr interstitials remain immobile, as isolated single-interstitials. Y-doping prevents interstitial cluster formation due to sequestration of oxygen vacancies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Titanium Niobium Oxide: From Discovery to Application in Fast-Charging Lithium-Ion Batteries

Lithium-ion batteries are essential for portable technology and are now poised to disrupt a century of combustion-based transportation. The electrification revolution could eliminate our reliance on fossil fuels and enable a clean energy future; advanced batteries would facilitate this transition. However, owing to the demanding performance, cost, and safety requirements, it is challenging to translate new materials from laboratory prototypes to industrial-scale products. This Perspective describes that journey for a new lithium-ion battery anode material, TiNb 2 O 7 (TNO). TNO is intended as an alternative to graphite or Li 4 Ti 5 O 12 with better rate and safety characteristics than the former and higher energy density than the latter. The high capacity of TNO stems from the multielectron redox of Nb 5+ to Nb 3+ , its operating voltage window well above the Li + /Li reduction potential prevents lithium dendrite formation, and its open crystal structure leads to high-power performance. Nevertheless, the creation of a practical TNO anode was nonlinear and nontrivial. Its history is built on 30 years of fundamental science that preceded its application as a battery anode, and its battery development included a nearly 30-year gap. The insights and lessons contained in this Perspective, many of them acquired firsthand, serve two purposes: (i) to unite the disparate studies of TiNb 2 O 7 into a coherent modern understanding relevant to its application as a battery material and (ii) to highlight briefly some of the challenges faced when scaling up a new material that affect TiNb 2 O 7 as well as new electrode candidates more generally.

25 ENERGY STORAGE↗
DOE OSTI2025

Real-space chirality from crystalline topological defects in the Kitaev spin liquid

We show that certain crystalline topological defects in the gapless Kitaev honeycomb spin liquid model generate a chirality and Majorana fermion orbital magnetization that depends in a universal manner on their emergent flux. Focusing on 5–7 dislocations as building blocks, consisting of pentagon and heptagon disclinations, we identify the Kitaev bond label configurations that preserve solvability. By computing two formulations of local markers M(r) we find that the 5 and 7 lattice defects generate a real-space contribution to Chern number and an associated Majorana fermion orbital magnetization proportional to M(r). The sign of the M(r) contribution from each 5/7 defect, i.e. its q M = ± 1 chirality, is determined by the defect Frank angle sign F and emergent gauge field flux W = ± i through the expression q M = − iFW. Remarkably, though lattice curvature and torsion can interplay with the surrounding gapless background to modify the profile of M(r), its sign q M is determined locally, implying that crystalline defects in the Kitaev spin liquid can generate a robust and observable chirality.

Magnetic properties and materials↗
DOE OSTI2014

Bandgap calculations and trends of organometal halide perovskites

Energy production from the Sun requires a stable efficient light absorber. Promising candidates in this respect are organometal perovskites (ABX{sub 3}), which have been intensely investigated during the last years. Here, we have performed electronic structure calculations of 240 perovskites composed of Cs, CH{sub 3}NH{sub 3}, and HC(NH{sub 2}){sub 2} as A-cation, Sn and Pb as B-ion, and a combination of Cl, Br, and I as anions. The calculated gaps span over a region from 0.5 to 5.0 eV. In addition, the trends over bandgaps have been investigated: the bandgap increases with an increase of the electronegativities of the constituent species, while it reduces with an increase of the lattice constants of the system.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Similarities and distinctions of defect production by fast electron and proton irradiation: Moderately doped silicon and silicon carbide of n-type

Effects of irradiation with 0.9 MeV electrons as well as 8 and 15 MeV protons on moderately doped n-Si grown by the floating zone (FZ) technique and n-SiC (4H) grown by chemical vapor deposition are studied in a comparative way. It has been established that the dominant radiation-produced defects with involvement of V group impurities differ dramatically in electron- and proton-irradiated n-Si (FZ), in spite of the opinion on their similarity widespread in literature. This dissimilarity in defect structures is attributed to a marked difference in distributions of primary radiation defects for the both kinds of irradiation. In contrast, DLTS spectra taken on electron- and proton-irradiated n-SiC (4H) appear to be similar. However, there are very much pronounced differences in the formation rates of radiation-produced defects. Despite a larger production rate of Frenkel pairs in SiC as compared to that in Si, the removal rates of charge carriers in n-SiC (4H) were found to be considerably smaller than those in n-Si (FZ) for the both electron and proton irradiation. Comparison between defect production rates in the both materials under electron and proton irradiation is drawn.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Onsite Gaseous Centrifuge Enrichment Plant UF6 Cylinder Destructive Analysis

The IAEA safeguards approach for gaseous centrifuge enrichment plants (GCEPs) includes measurements of gross, partial, and bias defects in a statistical sampling plan. These safeguard methods consist principally of mass and enrichment nondestructive assay (NDA) verification. Destructive assay (DA) samples are collected from a limited number of cylinders for high precision offsite mass spectrometer analysis. DA is typically used to quantify bias defects in the GCEP material balance. Under current safeguards measures, the operator collects a DA sample from a sample tap following homogenization. The sample is collected in a small UF6 sample bottle, then sealed and shipped under IAEA chain of custody to an offsite analytical laboratory. Current practice is expensive and resource intensive. We propose a new and novel approach for performing onsite gaseous UF6 DA analysis that provides rapid and accurate assessment of enrichment bias defects. DA samples are collected using a custom sampling device attached to a conventional sample tap. A few micrograms of gaseous UF6 is chemically adsorbed onto a sampling coupon in a matter of minutes. The collected DA sample is then analyzed onsite using Laser Ablation Absorption Ratio Spectrometry-Destructive Assay (LAARS-DA). DA results are determined in a matter of minutes at sufficient accuracy to support reliable bias defect conclusions, while greatly reducing DA sample volume, analysis time, and cost.

Uranium Enrichment Laser Safeguards↗
DOE OSTI2011

Study of Antisite Defects in Hydrothermally Prepared LiFePO4 by in Situ X-ray Diffraction

Hydrothermal synthesis has proven to be a cost-effective, energy-efficient approach for the manufacture of lithium iron phosphate (LiFePO{sub 4}) and its related materials. However, hydrothermally prepared LiFePO{sub 4} typically suffers from antisite defects, where some of the iron resides on lithium sites and restricts lithium-ion mobility. A post-heat-treatment temperature of around 700 C is generally used to eliminate cation disorder, but little is known about these antisite defects or their concentration as a function of the post-heat-treatment temperature. In this study, time-resolved, synchrotron X-ray diffraction reveals that antisite defects are completely eliminated above 500 C, suggesting that the electrochemical performance may be significantly enhanced by a milder postsynthesis heat treatment. The preliminary electrochemical results show a significant enhancement in the electrochemical capacity with the defect-free material, with the specific capacity increasing by approximately 60% at a C/20 rate.

74 ATOMIC AND MOLECULAR PHYSICS↗