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At least 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Linking the Codependence of Grain Boundary Structure and Density to Defect Evolution Mechanisms during Radiation Damage

There is little understanding of the direct link between grain boundary character and density, and defect denuded zones. For example, the role of reduced grain size to the nanocrystalline regime and subsequent increase in grain boundary density is not fully understood in the context of dislocation or void behavior near grain boundaries. In addition, little is understood experimentally on how defect absorption changes the structure of the grain boundary during irradiation and may play a role in the migration of defects and solutes. This work aims to define a framework for understanding the origin of radiation damage mechanisms in model BCC and FCC nanocrystalline materials, on which a foundation of radiation tolerant material development can be built. The key questions that will be addressed by this work are: 1. What is the influence of GB density and GB character (GBC) on radiation damage accumulation near grain boundaries in model nanocrystalline FCC and BCC alloys; how are these two effects connected? 2. In the context of radiation induced segregation (RIS), what effect does species dependent interstitial diffusion have on the GB chemistry in light of these two dependencies? 3. How does grain boundary sink efficiency evolve with radiation over time? In situ and analytical transmission electron microscopy techniques are used to study both pure and alloy nanocrystalline materials under irradiation. TEM samples prepared from thin films will be irradiated in-situ, allowing for dynamic observation of the behavior of the alloy under ion irradiation. The key findings from this program were (1) the control of thin film texture via sputtering; (2) the development of characterization tools for defects and grain boundary quantification; (3) the development of new techniques for defect characterization toward high throughput analysis; (4) a mapped out parameter space for defect evolution as a function of grain size and grain boundary character; and finally (5) an indication of sink efficiency and its stability during irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Stacking Faults Originating from Star-Defects in 4H-SiC

Intense efforts are currently in progress to study various sources of basal plane dislocations (BPDs) in SiC epitaxial layers. BPDs can generate Shockley-type stacking faults (SSFs) in SiC epitaxial layers, which have been shown to be associated with the degradation of power devices. This study shows that the star-shaped defect can be a source of several BPDs in the epitaxial layer. We investigate the complex microstructure of the star defect, the generation of BPDs, and expansion of SSFs using various complementary microscopy and optical techniques. We show direct evidence that star-defects can be a nucleation point of single-SSFs that can expand at the core of the defect. Newly found secondary dislocation arrays extending over a few centimeters away are found to be emanating from the primary arms of the star defect. The presence of such dislocation walls and the expansion of single-SSFs will affect the yield of numerous die on a wafer. Further understanding of the formation mechanism of stacking faults generated from star-defects as provided in this study helps understand their effect on SiC-based devices, which is crucial to assess device reliability.

36 MATERIALS SCIENCE↗
NASA NTRS1997

Lithium-ion drifting: Application to the study of point defects in floating-zone silicon

The use of lithium-ion (Li(+)) drifting to study the properties of point defects in p-type Floating-Zone (FZ) silicon crystals is reported. The Li(+) drift technique is used to detect the presence of vacancy-related defects (D defects) in certain p-type FZ silicon crystals. SUPREM-IV modeling suggests that the silicon point defect diffusivities are considerably higher than those commonly accepted, but are in reasonable agreement with values recently proposed. These results demonstrate the utility of Li(+) drifting in the study of silicon point defect properties in p-type FZ crystals. Finally, a straightforward measurement of the Li(+) compensation depth is shown to yield estimates of the vacancy-related defect concentration in p-type FZ crystals.

Silicon↗
DOE OSTI2017

Suppression of Defects and Deep Levels Using Isoelectronic Tungsten Substitution in Monolayer MoSe 2

Chemical vapor deposition (CVD) is one of the most promising, scalable synthetic techniques to enable large-area synthesis of two-dimensional (2D) transition metal dichalcogenides (TMDs) for the realization of next generation optoelectronic devices. However, defects formed during the CVD growth process currently limit the quality and electronic properties of 2D TMDs. Effective synthesis and processing strategies to suppress defects and enhance the quality of 2D TMDs are urgently needed. In this work, isoelectrnic doping to produce stable alloy is presented as a new strategy to suppress defects and enhance photoluminescence (PL) in CVD-grown TMD monolayers. The random, isoelectronic substitution of W atoms for Mo atoms in CVD-grown monolayers of Mo 1-x W x Se 2 (0 2 monolayers. The resultant decrease in defect-medicated non-radiative recombination in the Mo 0.82 W 0.18 Se 2 monolayers yielded ~10 times more intense PL and extended the carrier lifetime by a factor of 3 compared to pristine CVD-grown MoSe 2 monolayers grown under similar conditions. Low temperatures (4 125 K) PL from defect-related localized states confirms theoretical predictions that isoelectronic W alloying should suppress deep levels in MoSe 2 , showing that the defect levels in Mo 1-x W x Se 2 monolayers are higher in energy and quenched more quickly than in MoSe 2 . Isoelectronic substitution therefore appears to be a promising synthetic method to control the heterogeneity of 2D TMDs to realize the scalable production of high performance optoelectronic and electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Here, the relationship between the composition of the internal defect states, spectral properties, and correlated electronic structures of wurtzite zinc oxide (ZnO) crystals under 645 MeV Xe 35+ irradiation is systematically investigated, employing experimental characterizations combined with first-principle calculations. Based on the ion irradiation-induced thermal expansion and relaxation processes, the high concentration of vacancy/interstitial defects produced from the transient disordered phase in molten track states trigger photoelectric changes, as follows: i) the generation of internal defect states effectively reduces the intrinsic bandgap (3.25 eV → 2.66 eV); ii) a large number of defective active sites inhibits the recombination between electron–hole pairs, causing dark conductance and photoconductance to increase with increasing damage levels until optimal fluence is achieved. Based on the density functional theory (DFT) with the GGA + U (GGA = generalized gradient approximation) method, the defective models associated with the different electronic structures, density of states, formation energy, and the nature of the chemical bonding are established. The narrowing of the bandgap observed experimentally and the enhancement of carrier concentration originating from the internal electron defect states are qualitatively verified, therefore laying the foundation for designing future nanoscale photoelectronic devices and microelectronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Defect‐Tailoring Mediated Electron–Hole Separation in Single‐Unit‐Cell Bi 3 O 4 Br Nanosheets for Boosting Photocatalytic Hydrogen Evolution and Nitrogen Fixation

Abstract Solar photocatalysis is a potential solution to satisfying energy demand and its resulting environmental impact. However, the low electron–hole separation efficiency in semiconductors has slowed the development of this technology. The effect of defects on electron–hole separation is not always clear. A model atomically thin structure of single‐unit‐cell Bi 3 O 4 Br nanosheets with surface defects is proposed to boost photocatalytic efficiency by simultaneously promoting bulk‐ and surface‐charge separation. Defect‐rich single‐unit‐cell Bi 3 O 4 Br displays 4.9 and 30.9 times enhanced photocatalytic hydrogen evolution and nitrogen fixation activity, respectively, than bulk Bi 3 O 4 Br. After the preparation of single‐unit‐cell structure, the bismuth defects are controlled to tune the oxygen defects. Benefiting from the unique single‐unit‐cell architecture and defects, the local atomic arrangement and electronic structure are tuned so as to greatly increase the charge separation efficiency and subsequently boost photocatalytic activity. This strategy provides an accessible pathway for next‐generation photocatalysts.

Di, Jun↗
DOE OSTI2023

Role of Magnetic Defects in Tuning Ground States of Magnetic Topological Insulators

Abstract Magnetic defects play an important, but poorly understood, role in magnetic topological insulators (TIs). For example, topological surface transport and bulk magnetic properties are controlled by magnetic defects in Bi 2 Se 3 ‐based dilute ferromagnetic (FM) TIs and MnBi 2 Te 4 (MBT)‐based antiferromagnetic (AFM) TIs. Despite its nascent ferromagnetism, the inelastic neutron scattering data show that a fraction of the Mn defects in Sb 2 Te 3 form strong AFM dimer singlets within a quintuple block. The AFM superexchange coupling occurs via Mn–Te–Mn linear bonds and is identical to the AFM coupling between antisite defects and the FM Mn layer in MBT, establishing common interactions in the two materials classes. It is also found that the FM correlations in (Sb 1− x Mn x ) 2 Te 3 are likely driven by magnetic defects in adjacent quintuple blocks across the van der Waals gap. In addition to providing answers to long‐standing questions about the evolution of FM order in dilute TI, these results also show that the evolution of global magnetic order from AFM to FM in Sb‐substituted MBT is controlled by defect engineering of the intrablock and interblock coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing transport energies and defect states in organic semiconductors using energy resolved electrochemical impedance spectroscopy

Abstract Determining the relative energies of transport states in organic semiconductors is critical to understanding the properties of electronic devices and in designing device stacks. Futhermore, defect states are also highly important and can greatly impact material properties and device performance. Recently, energy‐resolved electrochemical impedance spectroscopy (ER‐EIS) is developed to probe both the ionization energy (IE) and electron affinity (EA) as well as sub‐bandgap defect states in organic semiconductors. Herein, ER‐EIS is compared to cyclic voltammetry (CV) and photoemission spectroscopies for extracting IE and EA values, and to photothermal deflection spectroscopy (PDS) for probing defect states in both polymer and molecular organic semiconductors. The results show that ER‐EIS determined IE and EA are in better agreement with photoemission spectroscopy measurements as compared to CV for both polymer and molecular materials. Furthermore, the defect states detected by ER‐EIS agree with sub‐bandgap features detected by PDS. Surprisingly, ER‐EIS measurements of regiorandom and regioregular poly(3‐hexylthiophene) (P3HT) show clear defect bands that occur at significantly different energies. In regioregular P3HT the defect band is near the edge of the occupied states while it is near the edge of the unoccupied states in regiorandom P3HT.

14 SOLAR ENERGY↗
DOE OSTI2017

First‐Principles Calculations of Quantum Efficiency for Point Defects in Semiconductors: The Example of Yellow Luminance by GaN: C N +O N and GaN:C N

Abstract Point defects play an important role in the photoelectrical properties of semiconductor materials, and they can be luminescence centers. However, the relationships among the observed luminescence wavelengths, intensities, and the microscopic processes are in most cases unknown, or depend heavily on parameter fitting. In this work, the light‐emitting quantum efficiencies for point defects using ab initio density functional theory are calculated. The study of radiation recombination for electrons and nonradiation recombination for holes is reported here. The results show that the defect C N transition between “−” and “0” charged levels and the defect C N +O N transition between “0” and “+” charged levels both may be responsible for the yellow luminescence (YL) which is observed in experiment. Moreover, the calculation shows significant thermal quenching of the YL starting at 480 K due to re‐excitation of hole into the valence band from the point defects, which is in relatively good agreement with the experimentally observed value. This work shows that it is possible to use ab initio calculations to understand the microscopic mechanisms and the competitions among different channels for the light emissions caused by defects.

Zhang, Hai‐Shan↗
DOE OSTI2015

Maternal exposures in the National Birth Defects Prevention Study: Time trends of selected exposures

Background Our objective was to describe time trends in selected pregnancy exposures in the National Birth Defects Prevention Study (NBDPS). Methods We analyzed data from the NBDPS, a multi‐site case–control study of major birth defects, for mothers of live‐born infants without birth defects (controls), with an expected date of delivery (EDD) from 1998 to 2011. Mothers from the 10 participating centers across the United States were interviewed by phone between 6 weeks and 2 years after the EDD. We focused on maternal race/ethnicity and five maternal risk factors: obesity, use of folic acid‐containing multivitamins, opioid analgesics, selective serotonin reuptake inhibitors, and loratadine because of their prevalence of use and some reports of associations with major birth defects. Prevalence time trends were examined using the Kendall's τ β test statistic. Results The exposure trend analysis included 11,724 control mothers with EDDs from 1998 to 2011. We observed a significant increase in obesity prevalence among control mothers, as well as use of selective serotonin reuptake inhibitors and loratadine. We also observed an increase in periconceptional use of folic acid‐containing multivitamins. Some of the time trends varied by race/ethnicity. No remarkable trend in the overall use of opioid analgesics was observed. The racial/ethnic distribution of mothers changed slightly during the study period. Conclusion Long‐term, population‐based case–control studies continue to be an effective way to assess exposure‐birth defects associations and provide guidance to health care providers. However, investigators examining rare outcomes covering many years of data collection need to be cognizant of time trends in exposures. Birth Defects Research (Part A) 103:703–712, 2015. © 2015 Wiley Periodicals, Inc.

Dawson, April L.↗
DOE OSTI2024

Bootstrapping smooth conformal defects in Chern-Simons-matter theories

Abstract The expectation value of a smooth conformal line defect in a CFT is a conformal invariant functional of its path in space-time. For example, in largeNholographic theories, these fundamental observables are dual to the open-string partition function in AdS. In this paper, we develop a bootstrap method for studying them and apply it to conformal line defects in Chern-Simons matter theories. In these cases, the line bootstrap is based on three minimal assumptions — conformal invariance of the line defect, largeNfactorization, and the spectrum of the two lowest-lying operators at the end of the line. On the basis of these assumptions, we solve the one-dimensional CFT on the line and systematically compute the defect expectation value in an expansion around the straight line. We find that the conformal symmetry of a straight defect is insufficient to fix the answer. Instead, imposing the conformal symmetry of the defect along an arbitrary curved line leads to a functional bootstrap constraint. The solution to this constraint is found to be unique.

Physics↗
DOE OSTI2021

Surface defects in holographic 5d SCFTs

We use holography to study codimension-2 surface defects in 5d SCFTs engineered by (p, q) 5-brane webs. The three-dimensional defects are realized by D3-branes ending on the brane web. We identify the holographic representation of the defects in Type IIB AdS 6 solutions as probe D3-branes, and study conformal and non-conformal defects which, respectively, preserve one half and one quarter of the supersymmetry. For a sample of 5d SCFTs, including the T N theories, we provide explicit solutions for conformal and non-conformal defects. For the conformal defects we obtain their contribution to the free energy on S 5 .

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Holographic Weyl anomalies for 4d defects in 6d SCFTs

In this note, we study 1/4- and 1/2-BPS co-dimension two superconformal defects in the 6d N = (2, 0) A N–1 SCFT at large N using their holographic descriptions as solutions of 11d supergravity. In this regime, we are able to compute the defect contribution to the sphere entanglement entropy and the change in the stress-energy tensor one-point function due to the presence of the defect using holography. From these quantities, we are then able to unambiguously compute the values for two of the twenty-nine total Weyl anomaly coefficients that characterize 4d conformal defects in six and higher dimensions. We are able to demonstrate the consistency of the supergravity description of the defect theories with the average null energy condition on the field theory side. For each class of defects that we consider, we also show that the A-type Weyl anomaly coefficient is non-negative. Lastly, we uncover and resolve a discrepancy between the on-shell action of the 7d 1/4-BPS domain wall solutions and that of their 11d uplift.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

From large to small $$ \mathcal{N} $$ = (4, 4) superconformal surface defects in holographic 6d SCFTs

Abstract Two-dimensional (2d)$$ \mathcal{N} $$ N = (4, 4) Lie superalgebras can be either “small” or “large”, meaning their R-symmetry is either$$ \mathfrak{so} $$ so (4) or$$ \mathfrak{so} $$ so (4) ⊕$$ \mathfrak{so} $$ so (4), respectively. Both cases admit a superconformal extension and fit into the one-parameter family$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ), with parameterγ∈ (−∞,∞). The large algebra corresponds to generic values ofγ, while the small case corresponds to a degeneration limit withγ→ −∞. In 11d supergravity, we study known solutions with superisometry algebra$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ) that are asymptotically locally AdS 7 ×𝕊 4 . These solutions are holographically dual to the 6d maximally superconformal field theory with 2d superconformal defects invariant under$$ \mathfrak{d} $$ d (2,1;γ) ⊕$$ \mathfrak{d} $$ d (2,1;γ). We show that a limit of these solutions, in whichγ→ −∞, reproduces another known class of solutions, holographically dual tosmall$$ \mathcal{N} $$ N = (4, 4) superconformal defects. We then use this limit to generate new small$$ \mathcal{N} $$ N = (4, 4) solutions with finite Ricci scalar, in contrast to the known small$$ \mathcal{N} $$ N = (4, 4) solutions. We then use holography to compute the entanglement entropy of a spherical region centered on these small$$ \mathcal{N} $$ N = (4, 4) defects, which provides a linear combination of defect Weyl anomaly coefficients that characterizes the number of defect-localized degrees of freedom. We also comment on the generalization of our results to include$$ \mathcal{N} $$ N = (0,4) surface defects through orbifolding.

Physics↗
DOE OSTI2022

Entropy variations and light ray operators from replica defects

We study the defect operator product expansion (OPE) of displacement operators in free and interacting conformal field theories using replica methods. We show that as n approaches 1 a contact term can emerge when the OPE contains defect operators of twist d - 2. For interacting theories and general states we give evidence that the only possibility is from the defect operator that becomes the stress tensor in the n → 1 limit. This implies that the quantum null energy condition (QNEC) is always saturated for CFTs with a twist gap. As a check, we show independently that in a large class of near vacuum states, the second variation of the entanglement entropy is given by a simple correlation function of averaged null energy operators as studied by Hofman and Maldacena. This suggests that sub-leading terms in the defect OPE are controlled by a defect version of the spin-3 non-local light ray operator and we speculate about the possible origin of such a defect operator. For free theories this contribution condenses to a contact term that leads to violations of QNEC saturation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Layered double hydroxides with atomic-scale defects for superior electrocatalysis

Atomic composition tuning and defect engineering are effective strategies to enhance the catalytic performance of multicomponent catalysts by improving the synergetic effect; however, it remains challenging to dramatically tune the active sites on multicomponent materials through simultaneous defect engineering at the atomic scale because of the similarities of the local environment. Here in this paper, using the oxygen evolution reaction (OER) as a probe reaction, we deliberately introduced base-soluble Zn(II) or Al(III) sites into NiFe layered double hydroxides(LDHs), which are one of the best OER catalysts. Then, the Zn(II) or Al(III) siteswere selectively etched to create atomic M(II)/M(III) defects, which dramatically enhanced the OER activity. At a current density of 20 mA·cm -2 , only 200 mV overpotential was required to generate M(II) defect-rich NiFe LDHs, which is the best NiFe-based OER catalyst reported to date. Density functional theory(DFT) calculations revealed that the creation of dangling Ni–Fe sites (i.e., unsaturated coordinated Ni–Fe sites) by defect engineering of a Ni–O–Fe site at the atomic scale efficiently lowers the Gibbs free energy of the oxygen evolution process. This defect engineering strategy provides new insights into catalysts at the atomic scale and should be beneficial for the design of a variety of catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

PyDII: A python framework for computing equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallic compounds

Point defects play an important role in determining the structural stability and mechanical behavior of intermetallic compounds. To help quantitatively understand the point defect properties in these compounds, we developed PyDII, a Python program that performs thermodynamic calculations of equilibrium intrinsic point defect concentrations and extrinsic solute site preferences in intermetallics. The algorithm implemented in PyDII is built upon a dilute-solution thermodynamic formalism with a set of defect excitation energies calculated from first-principles density-functional theory methods. The analysis module in PyDII enables automated calculations of equilibrium intrinsic antisite and vacancy concentrations as a function of composition and temperature (over ranges where the dilute solution formalism is accurate) and the point defect concentration changes arising from addition of an extrinsic substitutional solute species. To demonstrate the applications of PyDII, we provide examples for intrinsic point defect concentrations in NiAl.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Helium-implantation-induced lattice strains and defects in tungsten probed by X-ray micro-diffraction

Tungsten is the main candidate material for plasma-facing armour components in future fusion reactors. Bombardment with energetic fusion neutrons causes collision cascade damage and defect formation. Interaction of defects with helium, produced by transmutation and injected from the plasma, modifies defect retention and behaviour. Here we investigate the residual lattice strains caused by different doses of helium-ion-implantation into tungsten and tungsten-rhenium alloys. Energy and depth-resolved synchrotron X-ray micro-diffraction uniquely permits the measurement of lattice strain with sub-micron 3D spatial resolution and ~10 -4 strain sensitivity. Increase of helium dose from 300 appm to 3000 appm increases volumetric strain by only ~2.4 times, indicating that defect retention per injected helium is ~3 times higher at low helium doses. This suggests defect retention is not a simple function of implanted helium dose, but strongly depends on material composition and presence of impurities. Conversely, analysis of W-1 wt% Re alloy samples and of different crystal orientations shows that both the presence of rhenium, and crystal orientation, have a comparatively small effect on defect retention. These insights are key for the design of armour components in future reactors where it will be essential to account for irradiation-induced dimensional change when predicting component lifetime and performance.

36 MATERIALS SCIENCE↗