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Results for “defect structures”

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 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1982

Analysis of defect structure in silicon. Characterization of samples from UCP ingot 5848-13C

Statistically significant quantitative structural imperfection measurements were made on samples from ubiquitous crystalline process (UCP) Ingot 5848 - 13 C. Important trends were noticed between the measured data, cell efficiency, and diffusion length. Grain boundary substructure appears to have an important effect on the conversion efficiency of solar cells from Semix material. Quantitative microscopy measurements give statistically significant information compared to other microanalytical techniques. A surface preparation technique to obtain proper contrast of structural defects suitable for QTM analysis was perfected.

Natesh, R.↗
DOE OSTI2022

Defect Structure in Quantum-Cutting Yb3+-Doped CsPbCl3 Perovskites Probed by X-Ray Absorption and Atomic Pair Distribution Function Analysis

Ytterbium-doping in all-inorganic lead-halide perovskites (CsPb(Cl1-xBrx)3) generates novel properties including quantum cutting and narrow line emission, making these materials attractive spectral down-converters for solar photovoltaics. The relationship between this optical efficiency and the defect structure(s) associated with Yb3+ dopants within perovskites is not well understood. Various charge-neutral doping motifs have previously been proposed and studied computationally, including clusters involving two substitutional Yb3+ ions charge-compensated by a single local Pb2+ vacancy. Near-band-edge defect states associated with such motifs are believed to play an important mechanistic role in quantum cutting itself. Here, we report the results of X-ray absorption and X-ray total-scattering measurements on ytterbium-doped CsPbCl3. XANES shows that the dopant oxidation state is exclusively Yb3+, and a combination of Yb L3 and Pb L3 EXAFS shows that this Yb3+ substitutes exclusively at Pb2+ sites, where it adopts a pseudo-octahedral [YbCl6]3- coordination environment. Shell-by-shell fits to the data show a short Yb-Cl bond distance of 2.58 Å compared to the Pb-Cl bond distance of 2.83 Å. We confirm this finding by X-ray pair distribution function analysis, which also shows evidence of additional Pb2+ vacancy formation induced by Yb3+ doping. We evaluate whether this is the primary mechanism of charge compensation using simulated EXAFS and pair distribution function data for several computed defect structures. Together, these results resolve the local dopant structures and charge-compensation mechanisms in lanthanide-doped all-inorganic lead-halide perovskites, and, as such, significantly advance the understanding of structure-function relationships in this important class of materials.

Kluherz, Kyle (ORCID:0000000279865167)↗
NASA NTRS1981

Lattice defects in semiconducting Hg/1-x/Cd/x/Te alloys. I - Defect structure of undoped and copper doped Hg/0.8/Cd/0.2/Te. II - Defect structure of indium-doped Hg/0.8/Cd/0.2/Te

Hall effect and mobility measurements were conducted on undoped Hg(0.8)Cd(0.2)Te crystals which were quenched to room temperature after being subjected to equilibration at temperatures ranging from 400 to 655 C in various Hg atmospheres. The variation of the hole concentration in the cooled crystals at 77 K as a function of Hg's partial pressure at the equilibration temperature, together with a comparison of the hole mobility in the undoped samples with that in copper-doped ones, yields a defect model for the undoped crystals according to which they are intrinsic at the equilibration temperatures and the native acceptor defects are doubly ionized. In the second part of this paper, the effects of indium doping are considered. The concentration of electrons obtained in the cooled crystals was found to be lower than the intrinsic carrier concentration at the equilibration temperatures. A defect model is proposed according to which most of the indium is incorporated as In2Te3(s) dissolved in the crystal, with only a small fraction of indium acting as single donors occupying Hg lattice sites.

Vydyanath, H. R.↗
DOE OSTI2020

Impact of Individual Structural Defects in GaAs Solar Cells: A Correlative and In Operando Investigation of Signatures, Structures, and Effects

Defects usually degrade device performance. Thus, many techniques and effort are devoted to studying semiconductor defects. However, it is rarely known: i) how individual defects affect device performance; ii) how the impact depends on the device operating conditions; iii) how the impact varies from one defect to another; and iv) how these variations are correlated to the microscopic-scale defect structure. To address these crucial questions, an array of correlative and spatially resolved techniques, including electroluminescence, photoluminescence, Raman, I–V characteristics, and high-resolution electron microscopy, are used to characterize dislocation defects in GaAs solar cells. Significantly, the study is carried out in a series mode and in operando. This approach provides quantitative and definitive correlation between the atomistic structure of defects and their explicit effects on device performance, thus giving unprecedented insight into defect physics.

dislocation defects↗
NASA NTRS2019

Complex Intergrowths of Non-Stoichiometric Defect-Structured Hibonite and Al-Rich Spinel in an Allende Ca-Al-Rich Inclusion

Hibonite is a primary ultra-refractory mineral occurring in many Ca-Al-rich inclusions (CAIs) and is predicted to condense as the second major phase from a cooling gas of solar composition. Our previous microstructural studies of hibonite in carbonaceous chondrites revealed its unique microstructures consisting of numerous defects that contain Mg-enriched, wider spinel blocks in stoichiometric hibonite. Han, J. et al. [2 items] demonstrated experimentally that defect-structured hibonites can grow easily in the presence of minor Mg and are kinetically more stable than equilibrium assemblages predicted by thermodynamic calculations. However, a thermo-dynamic vs. structural stability of defect-structured hibonite relative to other early-condensed Al-rich phases such as corundum, grossite, and spinel remains poorly constrained. Here, we present the results of atomic resolution TEM (Transmission Electron Microscopy) imaging of hibonite in a compact Type A CAI in the Allende CV3 chondrite in order to better understand the crystal structure and chemistry of defect-structured hibonite and its associated Al-rich phases, especially non-stoichiometric, Al-rich spinel, in the context of the formation of first refractory solids in the early solar nebula.

Han, J.↗
NASA NTRS1995

Analysis of the Defect Structure of B2 Feal Alloys

The Bozzolo, Ferrante and Smith (BFS) method for alloys is applied to the study of the defect structure of B2 FeAI alloys. First-principles Linear Muffin Tin Orbital calculations are used to determine the input parameters to the BFS method used in this work. The calculations successfully determine the phase field of the B2 structure, as well as the dependence with composition of the lattice parameter. Finally, the method is used to perform 'static' simulations where instead of determining the ground state configuration of the alloy with a certain concentration of vacancies, a large number of candidate ordered structures are studied and compared, in order to determine not only the lowest energy configurations but other possible metastable states as well. The results provide a description of the defect structure consistent with available experimental data. The simplicity of the BFS method also allows for a simple explanation of some of the essential features found in the concentration dependence of the heat of formation, lattice parameter and the defect structure.

Bozzolo, Guillermo↗
NASA NTRS1980

Defect structure of EFG silicon ribbon

The defect structure of EFG ribbons was studied using EBIC, TEM and HVEM. By imaging the same areas in EBIC and HVEM, a direct correlation between the crystallographic nature of defects and their electrical properties was obtained. (1) Partial dislocations at coherent twin boundaries may or may not be electrically active. Since no microprecipitates were observed at these dislocations it is likely that the different electrical activity is a consequence of the different dislocation core structures. (2) 2nd order twin joins were observed which followed the same direction as the coherent first order twins normally associated with EFG ribbons. These 2nd order twin joins are in all cases strongly electrically active. EFG ribbons contain high concentrations of carbon. Since no evidence of precipitation was found with TEM it is suggested that the carbon may be incorporated into the higher order twin boundaries now known to exist in EFG ribbons.

Strunk, H.↗
DOE OSTI2021

New Insights into the Bulk and Surface Defect Structures of Ceria Nanocrystals from Neutron Scattering Study

Neutron diffraction and pair distribution function studies coupled with Raman spectroscopy have successfully unraveled the detailed oxygen defect structures of ceria nanocubes and nanorods. Two types of defect sites are revealed for the ceria nanocrystals: surface and bulk defects. It is proposed that the surface oxygen defects in both types of CeO 2 nanocrystals are predominantly the partially reduced Ce 3 O 5+x , with the bulk defect structures dominated by interstitial Frenkel-type oxygen vacancies. Ceria nanorods possess much higher concentration of surface oxygen defects relative to the nanocubes, albeit with only slightly higher concentration of bulk Frenkel-type oxygen vacancies. Upon annealing the nanorod sample at 600 °C under vacuum (~10 –4 to 10 –5 mbar), a partially reduced ceria phase with long-range oxygen vacancy ordering (Ce 3 O 5+x ) has been observed experimentally for the first time. This intriguing observation that surface defect phases can take on ordered defect sublattices under certain conditions is of great value in understanding the temperature-dependent catalytic performance of ceria nanocrystals. Furthermore, a drastic decrease of the surface vacancies in the ceria nanocrystals is observed upon exposure to SO 2 , especially for the nanorods, a likely origin for the sulfur poisoning effect on ceria-based materials. This study suggests that tailoring surface morphology is a promising strategy to control defect properties of ceria nanomaterials. It also provides fundamental insights to stabilize surface oxygen defects in CeO 2 nanocrystals to achieve high redox performance under corrosive environments such as under SO 2 /SO x exposure.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Orientation dependence of defect structure in EFG silicon ribbons

Sustained growth of long lengths of silicon ribbons by the edge-defined film-fed growth (EFG) technique is shown to result in the attainment of an 'equilibrium' defect structure and orientation by the crystals. The structure consists of parallel defect boundaries parallel to the edges of the ribbon with a specific ribbon orientation. The influence of seed orientation on the attainment of this structure has been examined.

Garone, L. C.↗
DOE OSTI2023

Liquid crystal defect structures with Möbius strip topology

Topological solitons commonly appear as energy-minimizing field configurations, but examples of stable, spatially localized objects with coexisting solitonic structures and singular defects are rare. Here we use a nonpolar chiral liquid crystal system to show how twist domain walls can co-self-assemble with vortices to form spatially localized topological objects with spontaneous folding. These soliton–vortex assemblies, which we call ‘möbiusons’, have a topology of the molecular alignment field resembling that of the Möbius strip’s surface and package localized field excitations into folded structures within a confinement-frustrated uniform far-field background. Upon supplying energy in the form of electric pulses, möbiusons with different overall symmetries of structure exhibit folding-dependent rotational and translational motions, as well as topological cargo-carrying abilities that can be controlled by tuning the amplitude and frequency of the applied fields. We demonstrate on-demand transformations between various möbiusons and show examples of encoding information by manipulating folds in such structures. A model based on the energetics of solitons and vortices provides insights into the origins of the folding instability, whereas minimization of the Landau–de Gennes free energy closely reproduces details of their internal structure. Our findings may provide a route towards topology-enabled light-steering designs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Natural formation of linear defect structures in MoS 2

Near surface defects can significantly impact the quality of metallic interconnects and other interfaces necessary to create device structures incorporating two-dimensional materials. Furthermore, the impact of such defects can strongly depend on their organization. In this study, we present scanning tunneling microscopy images and tunneling spectroscopy of point and linear defects near the surface of natural MoS 2 . The point defects share similar structural and electronic characteristics and occur with comparable frequency as subsurface sulfur vacancies observed previously on natural MoS 2 . The linear defects observed here occur less frequently than the point defects but share the same depth profile and electronic structure. These data indicate that the linear defects are actually a one-dimensional organization of subsurface sulfur vacancies. Our density functional calculations agree with this assessment in that, for sufficient local defect concentrations, it is energetically more favorable for the defects to be organized in a linear fashion rather than as clusters or even isolated single point defects. Given these measurements were taken from naturally formed MoS 2 , this organization likely occurs during crystal formation. Considering the impact of one-dimensional organization on the local properties of layered materials, and the potential for them to be introduced purposefully during crystal formation, research into the formation mechanism and properties of these defects could enable new paths for defect engineering in MoS 2 -based systems.

2D materials↗
NASA NTRS1988

A calorimetric determination of the enthalpy of formation and a description of the defect structure of the ordered beta-phase /Ni, Cu/ /1-x/ Al/x/

In order to describe thermodynamically the defect structure of an ordered B-Hume-Rothery phase, the heat of formation of (Ni,Cu)(1-x)Al(x) was measured at 1100 K as a function of concentration in the range x (sub Al) = 0.4 and 0.55 for three substitution rations x (sub Ni)/x (sub Cu) = infinity; 11; 5. The heat of formation of the NiAl beta-phase is strongly negative. For the stoichiometric composition it is -72.2 kJ/g-atom. On both the nickel-rich side and the aluminum-rich side the magnitude of the enthalpy of formation decreases linearly with concentration. Substitution of nickel for copper decreases the magnitude of the enthalpy of formation over the entire homogeneity range for the phase (Ni,Cu)(1-x)Al(x). The curve for the enthalpy of formation as well as the literature values for the chemical potential of aluminum are described with great accuracy by the disorder model of Wagner-Schottky.

Henig, E. T.↗
DOE OSTI2022

Characterizing defect structures in AM steel using direct electron detection EBSD

The mechanical properties of additive and traditionally manufactured alloys are largely dependent on the characteristics and distribution of dislocation cell networks that develop during the fabrication process. This work demonstrates the ability to quantitatively characterize these dislocation structures by high angular resolution electron backscatter diffraction analysis using a direct electron detector. The defect structures are characterized in terms of the geometrically necessary dislocation density and the associated Burgers vector and line direction. Furthermore, the results are discussed in terms of potential defect formation mechanisms.

36 MATERIALS SCIENCE↗