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At least 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

High Purity and Reduced Defects Hard Carbon Synthesis for Sodium-Ion Batteries

Hard carbon (HC) is the state-of-the-art anode material for sodium-ion batteries; however, the high-temperature carbonization of precursors (>1100 °C) often introduces inorganic impurities, an issue that remains largely underexplored. Here, we report a simple synthesis strategy for producing high purity HC by carbonizing a cellulose-derived precursor at 1400 °C under a slightly reducing Ar–H2 atmosphere on a graphite substrate, thereby eliminating the aluminum contamination observed during conventional carbonization on an alumina substrate under Ar. In addition, the modified synthetic condition reduces surface defects and the concentration of oxygen-containing functional groups, thereby altering the interphase formation on the HC surface. At a current density of 20 mA g−1, the impurity-rich HC exhibited an initial coulombic efficiency (ICE) of 74.1% and a reversible capacity of 248.8 mAh g−1. In sharp contrast, the high purity HC delivered a significantly improved ICE of 90.1% and a reversible capacity of 345.1 mAh g−1. These results underscore the critical importance of impurity and defect control during HC synthesis and highlight the clear electrochemical advantages of high purity HC with reduced defects for sodium-ion battery anodes.

Harshita, Lohanni↗
DOE OSTI2012

Kinetic Monte Carlo simulation of dopant-defect systems under submicrosecond laser thermal processes

An innovative Kinetic Monte Carlo (KMC) code has been developed, which rules the post-implant kinetics of the defects system in the extremely far-from-the equilibrium conditions caused by the laser irradiation close to the liquid-solid interface. It considers defect diffusion, annihilation and clustering. The code properly implements, consistently to the stochastic formalism, the fast varying local event rates related to the thermal field T(r,t) evolution. This feature of our numerical method represents an important advancement with respect to current state of the art KMC codes. The reduction of the implantation damage and its reorganization in defect aggregates are studied as a function of the process conditions. Phosphorus activation efficiency, experimentally determined in similar conditions, has been related to the emerging damage scenario.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Defect mitigation by ion induced amorphousization and solid-phase epitaxy

Ion implantation is a common technique in the semiconductor industry used to modify the electrical properties of materials, usually silicon. Some dopant ions are sufficiently light, such as boron, that they do not create a continuous amorphous layer in silicon over the range of the ions. In the presence of such a layer, most of the ioninduced damage can be removed by solid-phase epitaxy growth (SPEG), which results in recrystallization of the amorphous damage. However, end-of-range defects at the amorphous-crystal interface give rise to threading dislocations during SPEG that degrade the quality of the recrytallized Si. We have studied the end of range defects in silicon with three different implantations. The first was with 80 keV {sup 30}Si with a dose of 3 Multiplication-Sign 10{sup 15} Si/cm{sup 2}, and the second was with 100 keV {sup 72}Ge at a dose of 1 Multiplication-Sign 10{sup 15} Ge/cm{sup 2}, and the third was a double implant of 100 keV {sup 72}Ge at a dose of 1 Multiplication-Sign 10{sup 15} Ge/cm{sup 2} followed by 340 keV {sup 28}Si at a dose of 3 Multiplication-Sign 10{sup 14} Si/cm{sup 2}. SPEG was done at 650 Degree-Sign C to recrystalize the implanted samples, and the end of range defects were studied using channeled Rutherford Backscattering Spectrometry (RBS-c). The effects of photon-assisted hydrogenation on amorphization and recrystallization were also studied.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Reduction of defect formation in amorphous indium-gallium-zinc-oxide thin film transistors by N{sub 2}O plasma treatment

An abnormal sub-threshold leakage current is observed at high temperature in amorphous indium-gallium-zinc-oxide thin film transistors (a-IGZO TFTs). This phenomenon occurs due to a reduced number of defects in the device's a-IGZO active layer after the device has undergone N{sub 2}O plasma treatment. Experimental verification shows that the N{sub 2}O plasma treatment enhances the thin film bonding strength, thereby suppressing the formation of temperature-dependent holes, which are generated above 400 K by oxygen atoms leaving their original sites. The N{sub 2}O plasma treatment devices have better stability performance than as-fabricated devices. The results suggest that the density of defects for a-IGZO TFTs with N{sub 2}O plasma treatment is much lower than that in as-fabricated devices. The N{sub 2}O plasma treatment repairs the defects and suppresses temperature-dependent sub-threshold leakage current.

36 MATERIALS SCIENCE↗
DOE OSTI2013

In-growth of an electrically active defect in high-purity silicon after proton irradiation

Defect-related energy levels in the lower half of the band gap of silicon have been studied with transient-capacitance techniques in high-purity, carbon and oxygen lean, plasma-enhanced chemical-vapor deposition grown, n-and p-type silicon layers after 2-MeV proton irradiations at temperatures at or just below room temperature. The in-growth of a distinct line in deep-level transient spectroscopy spectra, corresponding to a level in the band gap at E{sub V} + 0.357 eV where E{sub V} is the energy of the valence band edge, takes place for anneal temperatures at around room temperature with an activation energy of 0.95 ± 0.08 eV. The line disappears at an anneal temperature of around 450 K. The corresponding defect is demonstrated not to contain boron, carbon, oxygen, or phosphorus. Possible defect candidates are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Effects of interface bonding and defects on boron diffusion at Si/SiO{sub 2} interface

We perform first-principles density functional calculations to find the migration pathway and barrier for B diffusion at the Si/SiO{sub 2} interface. For various interface models, in which crystalline α-quartz or amorphous silica (a-SiO{sub 2}) is placed on Si, we examine stable and metastable configurations of B-related defects which play a role in B diffusion. While a substitutional B alone is immobile in Si, it tends to diffuse to the interface via an interstitialcy mechanism in the presence of a self-interstitial and then changes into an interstitial B in oxide via a kick-out mechanism, leaving the self-interstitial at the interface. At the defect-free interface, where bridging O atoms are inserted to remove interface dangling bonds, an interstitial B prefers to intervene between the interface Si and bridging O atoms and subsequently diffuses through the hollow space or along the network of the Si-O-Si bonds in oxide. The overall migration barriers are calculated to be 2.02–2.12 eV at the Si/α-quartz interface, while they lie in the range of 2.04 ± 0.44 eV at the Si/a-SiO{sub 2} interface, similar to that in α-quartz. The migration pathway and barrier are not significantly affected by interface defects such as suboxide bond and O protrusion, while dangling bonds in the suboxide region can increase the migration barrier by about 1.5 eV. The result that the interface generally does not hinder the B diffusion from Si to SiO{sub 2} assists in understanding the underlying mechanism for B segregation which commonly occurs at the Si/SiO{sub 2} interface.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Enhancement of photoluminescence from defect states in ZnS random photonic crystal: An effect of electronic and photonic mode coupling

This paper reports on the enhanced defect state emission from ZnS in the form of a random photonic crystal (RPC) medium. ZnS photonic crystals with varied randomness are fabricated by colloidal self assembly of ZnS nanospheres (215 ± 10 nm). Reflection and transmission studies reveal mid band gap wavelength at ∼435 nm. The band structure calculated for BCC lattice with reduced packing fraction (53%) is in good agreement with experimental results. The reflection due to the photonic band gap diminishes with increased randomness in the nanosphere arrangement. The features of fluorescence from ZnS are modified in the RPC medium, resulting in suppression at wavelengths in the photonic band gap region and an enhancement at band edge wavelengths of 415 and 468 nm. This enhancement becomes less prominent with increasing randomness in the structure. Interestingly these two modes correspond to the electronic defect states of ZnS. Emission enhancement is shown to be due to the strong coupling of electronic defect states and photonic band edge states which is facilitated by randomly scattering slow Bloch modes in the ZnS RPC. Fabrication of RPCs by colloidal self-assembly with specifically designed degrees of randomness (leading to controllable features of emission) provides scope for the design of low threshold random lasing systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Probing graphene defects and estimating graphene quality with optical microscopy

We report a simple and accurate method for detecting graphene defects that utilizes the mild, dry annealing of graphene/Cu films in air. In contrast to previously reported techniques, our simple approach with optical microscopy can determine the density and degree of dislocation of defects in a graphene film without inducing water-related damage or functionalization. Scanning electron microscopy, confocal Raman and atomic force microscopy, and X-ray photoelectron spectroscopy analysis were performed to demonstrate that our nondestructive approach to characterizing graphene defects with optimized thermal annealing provides rapid and comprehensive determinations of graphene quality.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Gamma ray irradiated silicon nanowires: An effective model to investigate defects at the interface of Si/SiOx

The effect of gamma ray irradiation on silicon nanowires was investigated. Here, an additional defect emerged in the gamma-ray-irradiated silicon nanowires and was confirmed with electron spin resonance spectra. {sup 29}Si nuclear magnetic resonance spectroscopy showed that irradiation doses had influence on the Q{sup 4} unit structure. This phenomenon indicated that the unique core/shell structure of silicon nanowires might contribute to induce metastable defects under gamma ray irradiation, which served as a satisfactory model to investigate defects at the interface of Si/SiOx.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Structural defects in epitaxial graphene layers synthesized on C-terminated 4H-SiC (0001{sup ¯}) surface—Transmission electron microscopy and density functional theory studies

The principal structural defects in graphene multilayers synthesized on the carbon-terminated face of a 4H-SiC (0001{sup ¯}) substrate were investigated using the high-resolution transmission electron microscopy. The analyzed systems include a wide variety of defected structures such as edge dislocations, rotational multilayers, and grain boundaries. It was shown that graphene layers are composed of grains of the size of several nanometres or larger; they differ in a relative rotation by large angles, close to 30°. The structure of graphene multilayers results from the synthesis on a SiC (0001{sup ¯}) surface, which proceeds via intensive nucleation of new graphene layers that coalesce under various angles creating an immense orientational disorder. Structural defects are associated with a built-in strain resulting from a lattice mismatch between the SiC substrate and the graphene layers. The density functional theory data show that the high-angular disorder of AB stacked bi-layers is not restoring the hexagonal symmetry of the lattice.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

High-resolution spectroscopy and quantum-defect model for the gerade triplet np and nf Rydberg states of He{sub 2}

Photoionization spectra and Rydberg-state-resolved threshold-ionization spectra of the gerade triplet np Rydberg states of {sup 4}He{sub 2} located in the vicinity of the X{sup +2}Σ{sub u}{sup +}(ν{sup +} =0) ionization threshold were recorded from the 2sσa{sup 3}Σ{sub u}{sup +} metastable state. An accuracy of 0.01 cm{sup −1} was achieved for the experimental term values of the observed Rydberg states. The data were combined with spectroscopic data on low-lying triplet np and nf Rydberg states from the literature to derive energy- and internuclear-distance-dependent eigenquantum-defect parameters of multichannel quantum-defect theory (MQDT). The MQDT calculations reproduce the experimental data within their experimental uncertainties and enabled the derivation of potential-energy curves for the lowest triplet p Rydberg states (n = 2–5) of He{sub 2}. The eigenquantum-defect parameters describing the p -f interaction were found to be larger than 0.002 at the energies corresponding to the high-n Rydberg states, so that the p -f interaction plays an important role in the autoionization dynamics of np Rydberg states with ν{sup +} = 0. By extrapolating the experimental term values of triplet np Rydberg states of {sup 4}He{sub 2} in the range of principal quantum number n between 87 and 110, the positions of the (ν{sup +} = 0, N{sup +} = 3) and (ν{sup +} = 0, N{sup +} = 5) levels of the ground state of {sup 4}He{sub 2}{sup +} were determined to lie 70.937(3) cm{sup −1} and 198.369(6) cm{sup −1}, respectively, above the (ν{sup +} = 0, N{sup +} = 1) ground rotational level.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Unusual defect physics in CH{sub 3}NH{sub 3}PbI{sub 3} perovskite solar cell absorber

Thin-film solar cells based on Methylammonium triiodideplumbate (CH{sub 3}NH{sub 3}PbI{sub 3}) halide perovskites have recently shown remarkable performance. First-principle calculations show that CH{sub 3}NH{sub 3}PbI{sub 3} has unusual defect physics: (i) Different from common p-type thin-film solar cell absorbers, it exhibits flexible conductivity from good p-type, intrinsic to good n-type depending on the growth conditions; (ii) Dominant intrinsic defects create only shallow levels, which partially explain the long electron-hole diffusion length and high open-circuit voltage in solar cell. The unusual defect properties can be attributed to the strong Pb lone-pair s orbital and I p orbital antibonding coupling and the high ionicity of CH{sub 3}NH{sub 3}PbI{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Investigation of defects in In–Ga–Zn oxide thin film using electron spin resonance signals

In–Ga–Zn oxide (IGZO) is a next-generation semiconductor material seen as an alternative to silicon. Despite the importance of the controllability of characteristics and the reliability of devices, defects in IGZO have not been fully understood. We investigated defects in IGZO thin films using electron spin resonance (ESR) spectroscopy. In as-sputtered IGZO thin films, we observed an ESR signal which had a g-value of g = 2.010, and the signal was found to disappear under thermal treatment. Annealing in a reductive atmosphere, such as N{sub 2} atmosphere, generated an ESR signal with g = 1.932 in IGZO thin films. The temperature dependence of the latter signal suggests that the signal is induced by delocalized unpaired electrons (i.e., conduction electrons). In fact, a comparison between the conductivity and ESR signal intensity revealed that the signal's intensity is related to the number of conduction electrons in the IGZO thin film. The signal's intensity did not increase with oxygen vacancy alone but also with increases in both oxygen vacancy and hydrogen concentration. In addition, first-principle calculation suggests that the conduction electrons in IGZO may be generated by defects that occur when hydrogen atoms are inserted into oxygen vacancies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Atomic-scale investigation of point defects and hydrogen-solute atmospheres on the edge dislocation mobility in alpha iron

In this study, we present atomistic mechanisms of 1/2 [111](11{sup ¯}0) edge dislocation interactions with point defects (hydrogen and vacancies) and hydrogen solute atmospheres in body centered cubic (bcc) iron. In metals such as iron, increases in hydrogen concentration can increase dislocation mobility and/or cleavage-type decohesion. Here, we first investigate the dislocation mobility in the presence of various point defects, i.e., change in the frictional stress as the edge dislocation interacts with (a) vacancy, (b) substitutional hydrogen, (c) one substitutional and one interstitial hydrogen, (d) interstitial hydrogen, (e) vacancy and interstitial hydrogen, and (f) two interstitial hydrogen. Second, we examine the role of a hydrogen-solute atmosphere on the rate of local dislocation velocity. The edge dislocation simulation with a vacancy in the compression side of the dislocation and an interstitial hydrogen atom at the tension side exhibit the strongest mechanical response, suggesting a higher potential barrier and hence, the higher frictional stress (i.e., ∼83% higher than the pure iron Peierls stress). In the case of a dislocation interacting with a vacancy on the compressive side, the vacancy binds with the edge dislocation, resulting in an increase in the friction stress of about 28% when compared with the Peierls stress of an edge dislocation in pure iron. Furthermore, as the applied strain increases, the vacancy migrates through a dislocation transportation mechanism by attaining a velocity of the same order as the dislocation velocity. For the case of the edge dislocation interacting with interstitial hydrogen on the tension side, the hydrogen atom jumps through one layer perpendicular to the glide plane during the pinning-unpinning process. Finally, our simulation of dislocation interactions with hydrogen show first an increase in the local dislocation velocity followed by a pinning of the dislocation core in the atmosphere, resulting in resistance to dislocation motion as the dislocation moves though the hydrogen-solute atmospheres. With this systematic, atomistic study of the edge dislocation with various point defects, we show significant increase in obstacle strengths in addition to an increase in the local dislocation velocity during interaction with solute atmospheres. The results have implications for constitutive development and modeling of the hydrogen effect on dislocation mobility and deformation in metals.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Percolation mechanism through trapping/de-trapping process at defect states for resistive switching devices with structure of Ag/Si{sub x}C{sub 1−x}/p-Si

Pure Si{sub x}C{sub 1−x} (x > 0.5) and B-containing Si{sub x}C{sub 1−x} (x > 0.5) based resistive switching devices (RSD) with the structure of Ag/Si{sub x}C{sub 1−x}/p-Si were fabricated and their switching characteristics and mechanism were investigated systematically. Percolation mechanism through trapping/ de-trapping at defect states was suggested for the switching process. Through the introduction of B atoms into Si{sub x}C{sub 1−x}, the density of defect states was reduced, then, the SET and RESET voltages were also decreased. Based on the percolation theory, the dependence of SET/RESET voltage on the density of defect states was analyzed. These results supply a deep understanding for the SiC-based RSD, which have a potential application in extreme ambient conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

A qualitative study of spin polarization effect in defect tuned Co/graphene/Co nanostructures

Theoretical reports predict that in contact with a ferromagnetic giant spin, spin polarization evolves in defective graphene since defects in graphene act as local spin moments. We have synthesized different Co/graphene/Co nano spin valve like structures tuning the degree of defect applying ultrasonic vibration and characterized them by Raman spectroscopy. Initially with increasing I{sub D}/I{sub G} ratio in Raman spectra, antiferromagnetic coupling between the Co nanosheets on either sides of graphene enhances leading to betterment in spin transport through graphene. But for highest I{sub D}/I{sub G}, a totally new phenomenon called antiferro quadrupolar ordering (AFQ) takes place which eventually reduces the spin polarization effect.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Identification of luminescent surface defect in SiC quantum dots

The surface defect that results in the usually observed blue luminescence in the SiC quantum dots (QDs) remains unclear. We experimentally identify that the surface defect C=O (in COO) is responsible for this constant blue luminescence. The HO···C=O [n{sub (OH)} → π*{sub (CO)}] interaction between the hydroxyl and carbonyl groups changes the energy levels of C=O and makes the light absorption/emission arise at around 326/438 nm. Another surface defect (Si–Si) is identified and its light absorption contributes to both C=O-related luminescence and quantum-confinement luminescence of the SiC QDs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Obtaining strong ferromagnetism in diluted Gd-doped ZnO thin films through controlled Gd-defect complexes

We demonstrate the fabrication of reproducible long-range ferromagnetism (FM) in highly crystalline Gd{sub x}Zn{sub 1−x}O thin films by controlling the defects. Films are grown on lattice-matched substrates by pulsed laser deposition at low oxygen pressures (≤25 mTorr) and low Gd concentrations (x ≤ 0.009). These films feature strong FM (10 μ{sub B} per Gd atom) at room temperature. While films deposited at higher oxygen pressure do not exhibit FM, FM is recovered by post-annealing these films under vacuum. These findings reveal the contribution of oxygen deficiency defects to the long-range FM. We demonstrate the possible FM mechanisms, which are confirmed by density functional theory study, and show that Gd dopants are essential for establishing FM that is induced by intrinsic defects in these films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗