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At least 1,693 records · Page 94

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DOE OSTI2016

Quantifying point defects in Cu 2 ZnSn(S,Se) 4 thin films using resonant x-ray diffraction

Cu 2ZnSn(S,Se)4 is an interesting, earth abundant photovoltaic material, but has suffered from low open circuit voltage. To better understand the film structure, we have measured resonant x-ray diffraction across the Cu and Zn K-edges for the device quality thin films of Cu 2ZnSnS4 (8.6% efficiency) and Cu 2ZnSn(S,Se)4 (3.5% efficiency). This approach allows for the confirmation of the underlying kesterite structure and quantification of the concentration of point defects and vacancies on the Cu, Zn, and Sn sublattices. Rietveld refinement of powder diffraction data collected at multiple energies is used to determine that there exists a high level of Cu Zn and Zn Cu defects on the 2c and 2d Wyckoff positions. We observe a significantly lower concentration of Zn Sn defects and Cu or Zn vacancies.

14 SOLAR ENERGY↗

DOE OSTI2017

Hybrid functional study of native point defects and impurities in ZnGeN 2

Using hybrid density functional theory, we explore the properties of native point defects and hydrogen and oxygen impurities in ZnGeN 2 , a wide-band-gap semiconductor that is promising for applications in electronic and optoelectronic devices. We find that cation antisites have the lowest formation energies amongst all of the native point defects for a wide range of chemical potential conditions. Yet, native point defects must not act as sources of doping. Unintentional n-type conductivity in ZnGeN 2 must be attributed to impurities: substitutional oxygen on a nitrogen site and interstitial hydrogen act as donors.

36 MATERIALS SCIENCE↗

DOE OSTI2017

Luminescence of defects in the structural transformation of layered tin dichalcogenides

Layered tin sulfide semiconductors are both of fundamental interest and attractive for energy conversion applications. Sn sulfides crystallize in several stable bulk phases with different Sn:S ratios (SnS 2 , Sn 2 S 3 , and SnS), which can transform into phases with a lower sulfur concentration by introduction of sulfur vacancies (V S ). How this complex behavior affects the optoelectronic properties remains largely unknown but is of key importance for understanding light-matter interactions in this family of layered materials. In this work, we use the capability to induce V S and drive a transformation between few-layer SnS 2 and SnS by electron beam irradiation, combined with in-situ cathodoluminescence spectroscopy and ab-initio calculations to probe the role of defects in the luminescence of these materials. In addition to the characteristic band-edge emission of the endpoint structures, our results show emerging luminescence features accompanying the SnS 2 to SnS transformation. Comparison with calculations indicates that the most prominent emission in SnS 2 with sulfur vacancies is not due to luminescence from a defect level but involves recombination of excitons bound to neutral V S in SnS 2 . These results provide insight into the intrinsic and defect-related optoelectronic properties of Sn chalcogenide semiconductors.

36 MATERIALS SCIENCE↗

DOE OSTI2018

Decoding the spectroscopic features and time scales of aqueous proton defects

Acid solutions demonstrate a variety of complex structural and dynamical features arising from the presence of multiple interacting reactive proton defects and counterions. Yet, disentangling the transient structural motifs of proton defects in the water hydrogen bond network and the mechanisms for their interconversion remains a formidable challenge. In this work, we use simulations treating the quantum nature of both the electrons and nuclei to show how the experimentally observed spectroscopic features and relaxation time scales can be elucidated using a physically transparent coordinate that encodes the overall asymmetry of the solvation environment of the proton defect. We demonstrate that this coordinate can be used both to discriminate the extremities of the features observed in the linear vibrational spectrum and to explain the molecular motions that give rise to the interconversion time scales observed in recent nonlinear experiments. This analysis provides a unified condensed-phase picture of the proton structure and dynamics that, at its extrema, encompasses proton sharing and spectroscopic features resembling the limiting Eigen [H 3 O(H 2 O) 3 ]+ and Zundel [H(H 2 O) 2 ]+ gas-phase structures, while also describing the rich variety of interconverting environments in the liquid phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

High-resolution virtual Frisch grid gamma-ray detectors based on as-grown CdZnTeSe with reduced defects

X- and gamma-ray detectors arequickly becoming essential tools for science and technology in various fields. These detectors offer broad applications such as homeland security, nonproliferation, nuclear security, medical imaging, astrophysics, and high energy physics. All these applications necessitate high-resolution detectors operable at room temperature and available at a reasonable cost. CdZnTe (CZT) is the material of choice for this purpose; however, the material still suffers from intrinsic defects such as highly decorated subgrain boundary networks and a high concentration of secondary phases. These defects not only hinder the charge transport but also create a spatial inhomogeneity in the charge transport properties, subsequently causing substantial degradation in detector response particularly for relatively thick (>1 cm) detectors. Some of the material deficiencies suffered by CZT have been addressed by adding selenium into the CZT matrix. Selenium was found to be very effective in producing material that is principally free from a subgrain boundary network with the occasional appearance of subgrain boundaries with reduced secondary phases decorating these boundaries. The resulting quaternary compound CdZnTeSe (CZTS) reflected excellent material quality mitigating some major deficiencies suffered by CZT. Virtual Frisch grid detectors were fabricated from the as-grown CZTS ingots, and they demonstrated high resolution spectroscopic grade. The excellent CZTS material contained very low defects and was found to potentially increase the yield of high-quality detectors as compared to CZT.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

Defect accommodation in off-stoichiometric (SrTiO 3 ) n SrO Ruddlesden–Popper superlattices studied with positron annihilation spectroscopy

he low dielectric loss underlying the record performance of strained (SrTiO 3 ) n SrO Ruddlesden–Popper films as tunable microwave dielectrics was postulated to arise from (SrO) 2 faults accommodating local non-stoichiometric defects. Here, we explore the effect of non-stoichiometry on (SrTiO 3 ) n SrO using positron annihilation lifetime spectroscopy on a composition series of 300 nm thick n = 6 (Sr 1+δ TiO 3 ) n SrO thin films. These films show titanium-site vacancies across the stoichiometry series, with evidence that TiO x vacancy complexes dominate. Little change in defect populations is observed across the series, indicating the ability of Ruddlesden–Popper phases to accommodate ± 5% off-stoichiometry. This ability for defect accommodation is corroborated by scanning transmission electron microscopy with electron energy loss spectroscopy.

Physics↗

DOE OSTI2020

First-principles study of intrinsic point defects and Xe impurities in uranium monocarbide

Based on density functional theory (DFT) calculations, we perform an extensive investigation of intrinsic point defects and Xe impurities in uranium monocarbide (UC). The DFT calculations involve both the conventional generalized gradient approximation (GGA) and the GGA+U approach with the Hubbard parametric term (U), using up to 5×5×5 supercells. GGA calculations for the formation energy of intrinsic defects demonstrate the significant effect of using larger supercells than in previous studies. Results confirm that the ⟨111⟩ and ⟨100⟩ dumbbell interstitials are the most stable interstitial configurations for U and C, respectively. The interstitial mechanisms are favored for self-diffusion of both uranium and carbon and diffusion of Xe under equilibrium conditions. Calculations also reveal that the Xe substitutional defect at the C lattice site tends to adopt an off-site configuration, which can be interpreted as a Xe interstitial–C vacancy complex. We also utilize GGA+U to assess the impact of effective U parameter (Ueff) on the results. Moreover, we introduce a method to estimate the carbon chemical potential by fitting the phase diagram composition data and propose a selection Ueff=1.25 eV based on the experimental Xe diffusion activation energy. With this approach, GGA+U calculations reproduce the available experimental data for the formation energy of the carbon Frenkel pair and can explain the stepwise recovery of intrinsic properties and burst Xe release behavior in UC observed in annealing experiments.

Huang, Gui-Yang (ORCID:0000000301447376)↗

DOE OSTI2022

Role of morphology in defect formation and photo-induced carrier instabilities in amorphous indium oxide

Ab initio molecular dynamics liquid-quench simulations and hybrid density functional calculations are performed to model the effects of room-temperature atomic fluctuations and photo-illumination on the structural and electronic properties of amorphous sub-stoichiometric In 2 O 2.96 . A large configurational ensemble is employed to reliably predict the distribution of localized defects as well as their response to the thermal and light activation. The results reveal that the illumination effects on the carrier concentration are greater in amorphous configurations with shorter In–O bond length and reduced polyhedral sharing as compared to the structures with a more uniform morphology. Further, the obtained correlation between the photo-induced carrier density and the reduction in the number of fully coordinated In-atoms implies that metal oxides with a significant fraction of crystalline/amorphous interfaces would show a more pronounced response to illumination. Photo-excitation also produces In–O 2 –In defects that have not been previously found in sub-stoichiometric amorphous oxides; these defects are responsible for carrier instabilities due to overdoping.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Effect of surface defects on damage and failure of dynamically driven cylindrical shells

Here, in this work, expanding cylinder experiments are performed using a gas gun on the aluminum 6061 alloy to understand the dynamic deformation and failure behavior of this material in the presence of surface defects in the form of scratches. The experiments are then modeled with the modified Tepla (for tensile plasticity) model, which is equipped with the damage yield function of Gurson [“Continuum theory of ductile rupture by void nucleation and growth: Part I—Yield criteria and flow rules for porous ductile media,” (1977)] and Tvergaard and Needleman [Acta Metall. 32(1), 157–169 (1984)], over-stress viscosity [F. Addessio and J. Johnson, J. Appl. Phys. 74(3), 1640–1648 (1993)], and the underlying viscoplastic model of Preston et al. [J. Appl. Phys. 93(1), 211–220 (2003)] (Preston–Tonks–Wallace model) for the dense material. The Tepla model parameters were calibrated using the Bayesian approach against experimentally measured free-surface velocity data obtained from plate impact experiments on the aluminum 6061 alloy. The evolution of radial expansion and shapes of the deformed cylinder from the simulations on a pristine cylinder wall and a cylinder wall with a longitudinal surface defect shows excellent agreement with the corresponding experimental results. Finally, the role of surface defect size and cylinder wall geometry on the dynamic strength of the cylinder wall was also investigated through a series of simulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Deep learning-enabled probing of irradiation-induced defects in time-series micrographs

Modeling time-series data with convolutional neural networks (CNNs) requires building a model to learn in batches as opposed to training sequentially. Coupling CNNs with in situ or operando techniques opens the possibility of accurately segmenting dynamic reactions and mass transport phenomena to understand how materials behave under the conditions in which they are used. In this article, in situ ion irradiation transmission electron microscopy (TEM) images are used as inputs into the CNN to assess the defect generation rate, defect cluster density, and saturation of defects. We then use the output segmentation maps to correlate with conventional TEM micrographs to assess the model’s ability to detail nanoscale interactions. Next, we discuss the implications of preprocessing and hyperparameters on model variability, accuracy when expanded to other datasets, and the role of regularization when controlling model variance. Ultimately, we eliminate human bias when extrapolating physical metrics, speed up analysis time, decouple reactions that happen at 100 ms intervals, and deploy models that are both accurate and transferable to similar experiments.

Burns, Kory (ORCID:0000000158019909)↗

DOE OSTI2024

Modeling ablator defects as a source of mix in high-performance implosions at the National Ignition Facility

Recent indirect drive inertial confinement fusion implosions on the National Ignition Facility (NIF) [Spaeth et al., Fusion Sci. Technol. 69, 25 (2016)] have crossed the threshold of ignition. However, performance has been variable due to several factors. One of the leading sources of variability is the quality of the high-density carbon (HDC) shells used as ablators in these experiments. In particular, these shells can have a number of defects that have been found to correlate with the appearance of ablator mix into the hot spot and a degradation in nuclear yield. These defects include pits on the ablator surface, voids in the ablator bulk, high-Z debris from the Hohlraum wall that adheres to the capsule surface, and finally the inherent granular micro-structure of the crystalline HDC itself. This paper summarizes high-resolution modeling of each of these mix sources in two recent high-performance NIF implosion experiments. The simulated impact from a range of individual capsule defects is found to be broadly consistent with the trends seen in experiment, lending credence to the modeling results and the details of the mixing process that they reveal. Interestingly, modeling of the micro-structure inherent to HDC shows that this perturbation source results in considerable mixing of the deuterium–tritium fuel with ablator material during the implosion. The reduction in fuel compression from this mix results in an approximately factor of two reduction in neutron yield in current implosions and emphasizes the importance of mitigating this significant performance degradation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Carrier diffusion in long wavelength InGaN quantum well LEDs after injection through V-defects

The efficiency of operation of GaN-based light emitting diodes (LEDs) to a large degree relies on realization of a uniform hole distribution between multiple quantum wells (QWs) of the active region. Since the direct thermionic transport between the QWs is inefficient, the hole injection through semipolar {$10\bar{1}1$} QWs that form on the facets of V-defects has been suggested as an alternative approach. However, for an efficient LED operation, the carrier distribution should be uniform not only vertically, between the QWs but also laterally, within individual QWs. In this work, the lateral carrier distribution in long wavelength InGaN/GaN QW LEDs is studied by the scanning near-field optical microscopy. The measurements have shown that emission is concentrated around the V-defect injectors. At high currents, the diffusion length of holes in polar QWs was found to be ∼0.6–1 μm and the hole diffusion coefficient ∼0.6 cm 2 /s. The obtained data should aid design of the V-defect injectors for a laterally uniform carrier distribution in the active region QWs.

Current crowding↗

DOE OSTI2025

Electronic mobility, doping, and defects in epitaxial BaZrS 3 chalcogenide perovskite thin films

We present the electronic transport properties of BaZrS 3 thin films grown epitaxially by gas-source molecular beam epitaxy. We observe n-type behavior in all samples, with carrier concentration ranging from 4 × 10 18 to 4 × 10 20 cm −3 at room temperature (RT). We observe a champion RT Hall mobility of 11.1 cm 2 V −1 s −1 , which is competitive with established thin-film photovoltaic absorbers. Temperature-dependent Hall mobility data show that phonon scattering dominates at room temperature, in agreement with computational predictions. X-ray diffraction data illustrate a correlation between mobility and antiphase boundary concentration, illustrating how microstructure can affect transport. Despite the well-established environmental stability of chalcogenide perovskites, we observe significant changes to electronic properties as a function of storage time in ambient conditions. With the help of secondary ion mass spectrometry measurements, we propose and support a defect mechanism that explains this behavior: as-grown films have a high concentration of sulfur vacancies that are shallow donors (V ⋅ S or V ⋅⋅ S ), which are converted into neutral oxygen defects (O$^{×}_{S}$) upon air exposure. We discuss the relevance of this defect mechanism within the larger context of chalcogenide perovskite research, and we identify means to stabilize the electronic properties.

Van Sambeek, Jack [Massachusetts Institute of Tech↗

DOE OSTI2015

Cyclic deformation leads to defect healing and strengthening of small-volume metal crystals

Significance Producing strong and defect-free materials is an important objective in developing many new materials. Thermal treatments aimed at defect elimination often lead to undesirable levels of strength and other properties. Although monotonic loading can reduce or even eliminate dislocations in submicroscale single crystals, such “mechanical healing” causes severe plastic deformation and significant shape changes. Inspired by observing an easier pullout of a partly buried object after shaking it first, we demonstrate that “cyclic healing” of the small-volume single crystals can indeed be achieved through repeated low-amplitude straining. The cyclic healing method points to versatile avenues for tailoring the defect structure and strengthening of nanoscale metal crystals without the need for thermal annealing or severe plastic deformation.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Nanomechanics of cellulose deformation reveal molecular defects that facilitate natural deconstruction

Significance Cellulose plays an important role as a structural polymer for natural material applications and as a source of sugars for production of renewable fuels and chemicals. Previously, kink defects have been observed in isolated cellulose nanofibrils. In this work, we provide direct evidence that these defects can be induced by mechanical deformation and are often accompanied by molecular-level bond breakages that are exploited by cellulase enzymes as initiation sites for processive hydrolysis. This relationship between mechanical stress and molecular defect formation has likely played a role in the evolution of both plants and natural cellulolytic enzyme systems. An improved understanding of these principles provides insight for the development of advanced cellulose utilization and processing technologies.

09 BIOMASS FUELS↗

DOE OSTI2016

Modeling of interdendritic porosity defects in an integrated computational materials engineering approach for metal casting

Modeling and simulation of multiphysical phenomena needs to be considered in the design and optimization of mechanical properties of cast components in order to accelerate the introduction of new cast alloys. The data on casting defects, including microstructure features, is crucial for evaluating the final performance-related properties of the component. Here in this paper, the required models for the prediction of interdendritic casting defects, such as microporosity and hot tears, are reviewed. The data on calculated solidification shrinkage is presented and its effects on microporosity levels discussed. Numerical simulation results for microporosity are presented for A356, 356 and 319 aluminum alloys using ProCAST TM software. The calculated pressure drop of the interdendritic liquid was observed to be quite significant and the regions of high-pressure drop can be used as an indicator of the severity of interdendritic microporosity defects.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Correlating optical damage threshold with intrinsic defect populations in fused silica as a function of heat treatment temperature

Here, chemical vapor deposition (CVD) is used for the production of fused silica optics in high-power laser applications. However, relatively little is known about the ultraviolet laser damage threshold of CVD films and how they relate to intrinsic defects produced during deposition. We present here a study relating structural and electronic defects in CVD films to 355 nm pulsed-laser damage threshold as a function of post-deposition annealing temperature (T HT ). Plasma-enhanced CVD based on SiH 4 /N 2 O under oxygen-rich conditions was used to deposit 1.5, 3.1 and 6.4 µm thick films on etched SiO2 substrates. Rapid annealing was performed using a scanned CO2 laser beam up to T HT ~ 2100 K. The films were then characterized using x-ray photoemission spectroscopy, Fourier transform infrared spectroscopy (FTIR) and photoluminescence spectroscopy. A gradual transition in the damage threshold of annealed films was observed for T HT values up to 1600 K, correlating with a decrease in non-bridging silanol and oxygen deficient centres. An additional sharp transition in damage threshold also occurs at ~1850 K indicating substrate annealing. Based on our results, a mechanism for damage-related defect annealing is proposed, and the potential of using high-T HT CVD SiO 2 to mitigate optical damage is also discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Effective defect diffusion lengths in Ar-ion bombarded 3C-SiC

Above room temperature, SiC exhibits pronounced processes of diffusion and interaction of radiation-generated point defects. Here, we use the recently developed pulsed ion beam method to measure effective defect diffusion lengths in 3C-SiC bombarded in the temperature range of 25–200 °C with 500 keV Ar ions. Results reveal a diffusion length of ~10 nm, which exhibits a weak temperature dependence, changing from 9 to 13 nm with increasing temperature. Lastly, these results have important implications for understanding and predicting radiation damage in SiC and for the development of radiation-resistant materials via interface-mediated defect reactions.

36 MATERIALS SCIENCE↗