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At least 181 records · Page 10

Pure edge-dislocation half-loops in low-temperature Ga⁢N for V-defect formation

Lateral injection of carriers through semipolar crystallographic planes into c-plane QWs is one of the new frontiers in III-N light-emitting diodes (LEDs), especially for long wavelengths. Strategic use of V-defects has proven to be the most promising method for lateral injection, and creating optimal V-defect structure and density is an important research area for reducing forward voltage and increasing wall plug efficiency. Here, in this article, we present a novel method for forming V-defects in nominally unstressed low-temperature Ga⁢N through the generation of pure edge-dislocation half-loops. We present a detailed material science analysis of the loops via scattering-contrast electron microscopy. The loops have pure-edge character with Burgers vector 1/3 ⁢⟨$11\bar{2}0$⟩, and form in a sessile orientation on {$11\bar{2}0$} a-planes. The two arms of the loops are inclined such that the extra half-planes face down toward the growth substrate. The dislocation loops can be used to intentionally form V-defects through conditions of kinetically limited growth: these conditions also favor nucleation of V-defects at ∼100% of other threading dislocations in the Ga⁢N templates. Patterned sapphire substrates (PSS) are one of the most important substrates for III-N LED growth because of their superior light extraction. However, due to its low threading dislocation density, PSS have not been used extensively for V-defect LEDs. This work provides a pathway for improved control of V-defect formation and density on LEDs grown on sapphire with the goal of enabling uniform lateral injection in these V-defect engineered LEDs with low forward voltage, including PSS for high light extraction.

LEDs↗

Nanoscale interplay of native point defects near Sr-deficient SrxTiO 3 /SrTiO 3 interfaces

SrTiO 3 has many applications involving interfaces with other materials, but defects that affect the properties of SrTiO 3 films can also play a significant role at its heterointerfaces and even at junctions with nonstoichiometric SrTiO 3 . Depth-resolved cathodoluminescence spectroscopy (DRCLS) combined with systematic cation Sr content reduction in SrxTiO 3 ultrathin films grown on SrTiO 3 showed an interplay of native point defects and electronic structure within the Sr-deficient film and how interplay extends tens of nanometers into the substrate below. Understanding how defects form and affect interface electronic structure during epitaxial growth is central to improving complex oxide devices. Controlling the balance of oxygen vacancy defects with strontium vacancies and other acceptor-like defects can improve control over free carrier densities. Likewise, control over nanoscale defect charge distributions can advance new device features such as two-dimensional hole gases and the performance of existing devices such as ferroelectric tunnel junctions. This study shows how DRCLS directly measures the relative densities and spatial distributions of multiple native defects within and extending away from nanoscale SrxTiO 3 /SrTiO 3 junctions and how their interplay varies with controlled epitaxial growth. In turn, these growth-dependent defect variations can help guide SrTiO 3 epitaxial growth with other complex oxides.

36 MATERIALS SCIENCE↗

Machine learning pipeline to predict defect behavior in metallic alloy systems

The interaction between defect and solute atoms is critical to the thermodynamic and kinetic behavior of metallic alloys under exposure to high-energy radiation, causing irradiation damage in materials. Radiation can generate non-equilibrium concentrations of point defects such as vacancies and interstitials. The excess point defects not only accelerate diffusional processes such as precipitation that cause radiation embrittlement, but also change the pathway of phase transformations, including nucleation processes. Understanding these defect behaviors is complicated by the challenge and complexity of addressing each possible local and discrete distribution of environments and chemical interactions around targeted defects-solute or solute-solute complexes. To resolve the challenge, machine learning regression techniques have emerged as powerful tools that can train and construct an energy model to accurately describe the chemical interactions of solutes and defects. In Fiscal Year 2022, the work focused on the workflow development and demonstration using machine learning regression, density functional theory, cluster expansion, and Monte Carlo simulation to predict the effects of ternary solute elements (e.g., aluminum and molybdenum) and point defects on the Cr-rich $\alpha^{\prime}$ precipitation in multicomponent FeCr model alloys. The computational outcomes include the prediction of the ternary phase diagram, vacancy formation energy for different compositions, and the effect of vacancies on the nucleation of Cr-rich clusters. The simulations predict a pronounced change of Cr solubility in bcc Fe by the addition of Al and the rejection of Al atoms from $\alpha^{\prime}$ precipitates. Additionally, the simulations show the formation of Cr-vacancy clusters as the initial nuclei for stable nucleation and growth of $\alpha^{\prime}$ particles. The results demonstrate important outcomes and applications of using machine learning pipeline to study model or commercial alloys with multicomponent solute species and point defects.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Influence of Process Parameter and Build Rate Variations on Defect Formation in Laser Powder Bed Fusion SS316L

Laser powder bed fusion (LPBF) is an additive manufacturing process that has gained interest for its material fabrication due to multiple advantages, such as the ability to print parts with small feature sizes, good mechanical properties, reduced material waste, etc. However, variations in the key process parameters in LPBF may result in the instantiation of porosity defects and variation in build rate. Particularly, volumetric energy density (VED) is a variable that encapsulates a number of those parameters and represents the amount of energy input from the laser source to the feedstock. VED has been traditionally used to inform the quality of the printed part but different values of VED are presented as optimal values for certain material systems. An optimal VED value can be maintained by changing the key process parameters so that various combinations yield a constant value. In this study, an optimal constant VED value is maintained while printing SS316L with variable key processing parameters. Porosity analysis is performed using optical microscopy, as well as X-ray computed tomography, to reveal the volume density and distribution of those pores. Two primary defect categories are identified, namely lack of fusion and porosity induced by balling defects. The findings indicate that, even at optimal VED, variations in process parameters can significantly influence defect type, underscoring the sensitivity of defect formation to the variation of these parameters. Furthermore, a minor change in the build rate, driven by adjustments in process parameters, was found to influence defect categories. These findings emphasize that fine tuning the process parameters and build rate is essential to minimize defects. Finally, fiducial marks have been identified as a source of unintentional porosity defects. These results enable the refinement of process parameters, ultimately optimizing LPBF to achieve enhanced material density and expedite the printing.

36 MATERIALS SCIENCE↗

Research Infusion Collaboration: Finding Defect Patterns in Reused Code

The 'Finding Defect Patterns in Reused Code' Research Infusion Collaboration was performed by Jet Propulsion Laboratory/Caltech under Contract 104-07-02.679 102 197 08.14.4. This final report describes the collaboration and documents the findings, including lessons learned.The research infusion collaboration characterized, using Orthogonal Defect Classification, defect reports for code that will be reused in mission-critical software on Deep Space Network Antenna controllers. Code reuse is estimated to be 90%, so it is important to identify systemic defects, or patterns, prior to reuse of this code. The work also identified ways to avoid certain types of defects and to test more efficiently.The primary objectives of the project were:to analyze defect patterns of the code to be reused based on the defects'Orthogonal Defect Classification (ODC)and to achieve a successful infusion of ODC to a project.

orthogonal defect classification (ODC)↗

Atomistic Modeling of Irradiation-Induced Defects and Clusters in Additively-Manufactured Austenitic Stainless Steel

Understanding the progression of irradiation-induced defects in real materials and alloys requires insight into the interaction between point defects, defect clusters, and the existing microstructure. This is particularly true when it comes to additively manufactured (AM) materials with complicated microstructures and residual stresses. In this work, we employ molecular dynamics (MD) to simulate the creation of point defects via primary radiation damage modeling and point defect interactions with extended defects such as voids and dislocations using simplified but representative alloy compositions. We analyze the effect of alloying elements on the formation energies of the defect clusters and measure interactions such as sink strengths and binding energies. This study provides insight into the unique behaviors of irradiation damage in AM materials and information necessary to bridge the gap in length and time scales to connect the atomistic behavior of defects to longer length scale simulations such as cluster dynamics.

36 MATERIALS SCIENCE↗

Self‐Trapped Hole Migration and Defect‐Mediated Thermal Quenching of Luminescence in α‐ and β‐Ga 2 O 3

Gallium oxide (Ga 2 O 3 ) is a promising ultrawide bandgap semiconductor for next-generation power electronics and optoelectronic devices. Here, temperature-dependent and polarization-resolved photoluminescence excitation spectroscopy data, complemented by hybrid-functional first-principles calculations, are presented, and a microscopic model is derived that explains the interplay of hole migration, defect trapping, and carrier recombination at defects underlying thermal quenching phenomena in α- and β-Ga 2 O 3 . In α-Ga 2 O 3 , the UV emission is attributed to self-trapped holes, while the blue luminescence arises from defect-related processes, including gallium split vacancies and their defect complexes. Calculations reveal an energy barrier of 88 meV for self-trapped hole migration in α-Ga 2 O 3 , consistent with activation energies from temperature-dependent photoluminescence. This enables efficient trapping by defects, enhancing blue luminescence and quenching UV emission. In β-Ga 2 O 3 , a higher migration barrier of 0.36 eV reduces the defect trapping, allowing the UV self-trapped hole emission to remain intense, with blue luminescence emerging only at elevated temperatures. These results establish a direct link between self-trapped hole migration, defect trapping, and thermal quenching of emission in both phases. The insights advance the understanding of carrier dynamics in ultrawide bandgap oxides and may guide defect engineering for high-performance functional devices.

Hajizadeh, Nima [Leibniz-Institut im Forschungsver↗

Using defects as a ‘fossil record’ to help interpret complex processes during additive manufacturing: as applied to raster-scanned electron beam powder bed additively manufactured Ti–6Al–4V

Abstract Defects in parts produced by additive manufacturing, instead of simply being perceived as deleterious, can act as important sources of information associated with the complex physical processes that occur during materials deposition and subsequent thermal cycles. Indeed, they act as materials-state ‘fossil’ records of the dynamic AM process. The approach of using defects as epoch-like records of prior history has been developed while studying additively manufactured Ti–6Al–4V and has given new insights into processes that may otherwise remain either obscured or unquantified. Analogous to ‘epochs,’ the evolution of these defects often is characterized by physics that span across a temporal length scale. To demonstrate this approach, a broad range of analyses including optical and electron microscopy, X-ray computed tomography, energy-dispersive spectroscopy, and electron backscatter diffraction have been used to characterize a raster-scanned electron beam Ti–6Al–4V sample. These analysis techniques provide key characteristics of defects such as their morphology, location within the part, complex compositional fields interacting with the defects, and structures on the free surfaces of defects. Observed defects have been classified as banding, spherical porosity, and lack of fusion. Banding is directly related to preferential evaporation of Al, which has an influence on mechanical properties. Lack-of-fusion defects can be used to understand columnar grain growth, fluid flow of melt pools, humping, and spattering events. Graphical abstract

36 MATERIALS SCIENCE↗

Redox Defect Thermochemistry of FeAl 2 O 4 Hercynite in Water Splitting from First-Principles Methods

Solar thermochemical hydrogen (STCH) production is a promising route to produce fuels from sunlight via high-temperature water splitting. However, efficient and technologically viable implementations of this process only allow a narrow window of thermodynamic boundary conditions that can be used to cycle the system, thus limiting the design space for suitable metal oxide redox mediators. An oxygen defect redox mechanism can contribute a favorable reduction entropy to expand this window, and computational evaluation of materials with high oxygen defect entropies could play a pivotal role in guiding the discovery and design of suitable oxides. This study employs first-principles calculations to investigate the redox mediating defect mechanism of the STCH candidate material, hercynite (FeAl 2 O 4 ). We compare the results of total energy calculations from density functional theory (DFT) with beyond-DFT approaches, including hybrid functionals and the random phase approximation, which are among the most advanced methods currently feasible for supercell defect calculations. Using the predicted formation energies, we perform thermodynamic modeling of FeAl2O4 reduction and oxidation via free energy minimization that incorporates ideal gas, configurational, and vibrational entropy contributions evaluated within the quasi-harmonic approximation. Special attention is devoted to understanding interactions among co-existing defects, such as the association of pairs and complexes of O vacancies and cation antisite defects, and the effect of mutually compensating defect charges. Our results corroborate the notion that the details of defect interactions can be decisive for the viability of hydrogen production within the desirable STCH process window.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Coupling between Emissive Defects on Carbon Nanotubes: Modeling Insights

Covalent functionalization of single-walled carbon nanotubes (SWCNTs) with organic molecules results in red-shifted emissive states associated with sp 3 -defects in the tube lattice, which facilitate their improved optical functionality, including single-photon emission. The energy of the defect-based electronic excitations (excitons) depends on the molecular adducts, the configuration of the defect, and concentration of defects. In this work, we model the interactions between two sp 3 -defects placed at various distances in the (6,5) SWCNT using time-dependent density functional theory. Calculations reveal that these interactions conform to the effective model of J-aggregates for well-spaced defects (>2 nm), leading to a red-shifted and optically allowed (bright) lowest energy exciton. H-aggregate behavior is not observed for any defect orientations, which is beneficial for emission. The splitting between the lowest energy bright and optically forbidden (dark) excitons and the pristine excitonic band are controlled by the single-defect configurations and their axial separation. These findings enable a synthetic design strategy for SWCNTs with tunable near-infrared emission.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

A substitutional quantum defect in WS2 discovered by high-throughput computational screening and fabricated by site-selective STM manipulation

Abstract Point defects in two-dimensional materials are of key interest for quantum information science. However, the parameter space of possible defects is immense, making the identification of high-performance quantum defects very challenging. Here, we perform high-throughput (HT) first-principles computational screening to search for promising quantum defects within WS 2 , which present localized levels in the band gap that can lead to bright optical transitions in the visible or telecom regime. Our computed database spans more than 700 charged defects formed through substitution on the tungsten or sulfur site. We found that sulfur substitutions enable the most promising quantum defects. We computationally identify the neutral cobalt substitution to sulfur ( $${\rm{Co}}_{{{{{{{{\rm{S}}}}}}}}}^{0}$$ Co S 0 ) and fabricate it with scanning tunneling microscopy (STM). The $${\rm{Co}}_{{{{{{{{\rm{S}}}}}}}}}^{0}$$ Co S 0 electronic structure measured by STM agrees with first principles and showcases an attractive quantum defect. Our work shows how HT computational screening and nanoscale synthesis routes can be combined to design promising quantum defects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Defect-Limited Carrier Lifetime in Epitaxially Strained Germanium-On-Silicon Heterostructures

Epitaxially strained germanium-on-silicon (Ge-on-Si) heterostructures are central to next-generation photonic and electronic devices, yet their performance remains strongly constrained by defect-limited carrier lifetimes. In this work, we investigate the impact of defects on the carrier lifetime in relaxed Ge-on-Si and strained Ge-on-Si heterostructures. High-resolution X-ray diffraction quantifies the strain-state in Ge and reveals signatures of strain relaxation due to lattice mismatch. Cross-sectional and plan-view transmission electron microscopy analyses enable direct visualization of interfacial defects and quantification of threading dislocation densities (TDDs) within the Ge layer. However, the presence of a dense misfit dislocation network obscures the threading dislocation signatures, preventing reliable TDD determination by plan-view transmission electron microscopy in strained-Ge (..epsilon..-Ge). To assess the defect density in this case, etch-pit density measurements were performed, providing an alternative means of quantifying the TDDs in the ..epsilon..-Ge layer. Carrier lifetime measurements by microwave-reflection photoconductive decay reveal a clear relationship with TDDs ranging from 5 x 103 cm-2 to 2 x 1010 cm-2, confirming Shockley-Read-Hall recombination as the limiting mechanism at lower defect densities, with TDD-dominated recombination at higher defect densities. The Ge-on-Si relaxed heterostructure exhibited lifetimes much lower (~12 ns) than the lattice-matched Ge on gallium arsenide (GaAs) (~158 ns) heterostructure. Introducing controlled tensile strain reduces defect formation, suppresses strain-relaxation pathways, and leads to measurable improvements in minority carrier lifetime from 12 ns to 171 ns. These results establish a direct relation between defect suppression and carrier recombination dynamics in both relaxed Ge-on-Si grown directly on Si and strained Ge-on-Si heterostructures incorporating compound-semiconductor buffer layers, offering a materials-driven pathway for engineering Ge with improved carrier lifetime for photonic applications.

36 MATERIALS SCIENCE↗

Properties of V-defect injectors in long wavelength GaN LEDs studied by near-field electro- and photoluminescence

The efficiency of multiple quantum well (QW) light emitting diodes (LEDs) to a large degree depends on uniformity of hole distribution between the QWs. Typically, transport between the QWs takes place via carrier capture into and thermionic emission out of the QWs. In InGaN/GaN QWs, the thermionic hole transport is hindered by the high quantum confinement and polarization barriers. To overcome this drawback, hole injection through semipolar QWs located at sidewalls of V-defects had been proposed. However, in the case of the V-defect injection, strong lateral emission variations take place. In this work, we explore the nature of these variations and the impact of the V-defects on the emission spectra and carrier dynamics. The study was performed by mapping electroluminescence (EL) and photoluminescence (PL) with a scanning near-field optical microscope in LEDs that contain a deeper well that can only be populated by holes through the V-defects. Applying different excitation schemes (electrical injection and optical excitation in the far- and near-field), we have shown that the EL intensity variations are caused by the lateral nonuniformity of the hole injection. We have also found that, in biased structures, the PL intensity and decay time in the V-defect regions are only moderately lower that in the V-defect-free regions thus showing no evidence of an efficient Shockley-–Read–Hall recombination. In the V-defect regions, the emission spectra experience a red shift and increased broadening, which suggests an increase of the In content and well width in the polar QWs close to the V-defects.

Electroluminescence↗

Identification of dislocation-related and point-defects in III-As layers for silicon photonics applications

Abstract The aim of this paper is to identify, analyze and compare the defects present in III-As, as a function of dislocation density, and as a function of the presence/absence of quantum dots (QDs). Such materials are of fundamental importance for the development of lasers and photodiodes for silicon photonics. The study is based on an extensive deep-level transient spectroscopy investigation, carried out on GaAs pin diodes grown on Si and on GaAs (that differ in the dislocation density), with and without embedded QDs. The original results described in this paper demonstrate that: (a) we were able to identify four different defects within the device grown on Si (three electron and one hole traps) and one defect (hole trap) in the device on GaAs, common to both samples; (b) all the majority carrier traps identified are located near midgap, i.e. are efficient non-radiative recombination centers; (c) such defects are absent (or non-detectable) in the sample grown on GaAs substrate, having a very low dislocation density; (d) the presence of QDs does not result in additional defects within the semiconductor material; (e) the analysis of the capture kinetics revealed that two of the identified traps are related to point defects, whereas the other two traps can be associated with point defects located near a dislocation; (f) a comparison with previous reports indicate that the detected traps are related to native III-As defects, or to oxygen-related complexes.

Physics↗

Duality defect in a deformed transverse-field Ising model

Physical quantities with long lifetimes have both theoretical significance in the study of quantum many-body systems and practical implications for quantum technologies. In this manuscript, we investigate the roles played by topological defects in the construction of quasiconserved quantities, using as a prototypical example the Kramers-Wannier duality defect in a deformed one-dimensional quantum transverse-field Ising model. We construct the duality defect Hamiltonian in three different ways: half-chain Kramers-Wannier transformation, utilization of techniques in the Ising fusion category, and defect-modified weak integrability breaking deformation. The third method is also applicable for the study of generic integrable defects under weak integrability breaking deformations. We also work out the deformation of defect-modified higher charges in the model and study their slower decay behavior. Furthermore, we consider the corresponding duality defect twisted deformed Floquet transverse-field Ising model and investigate the stability of the isolated zero mode associated with the duality defect in the integrable Floquet Ising model, under such weak integrability breaking deformation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Electronic structure of intrinsic defects in c -gallium nitride: Density functional theory study without the jellium approximation

Here, we report the first nonjellium, systematic, density functional theory (DFT) study of intrinsic and extrinsic defects and defect levels in zinc-blende (cubic) gallium nitride. We use the local moment counter charge (LMCC) method, the standard Perdew-Becke-Ernzerhoff (PBE) exchange-correlation potential, and two pseudopotentials, where the Ga 3$\textit{d}$ orbitals are either in the core ($d^0$) or explicitly in the valence set ($d^{10}$). We studied 64, 216, 512, and 1000 atom supercells, and demonstrated convergence to the infinite limit, crucial for delineating deep from shallow states near band edges, and for demonstrating the elimination of finite cell-size errors. Contrary to common claims, we find that exact exchange is not required to obtain defect levels across the experimental band gap. As was true in silicon, silicon carbide, and gallium arsenide, the extremal LMCC defect levels of the aggregate of defects yield an effective LMCC defect band gap that is within 10% of the experimental gap (3.3 eV) for both pseudopotentials. We demonstrate that the gallium vacancy is more complicated than previously reported. There is dramatic metastability–a nearest-neighbor nitrogen atom shifts into the gallium site, forming an antisite, nitrogen vacancy pair, which is more stable than the simple vacancy for positive charge states. Our assessment of the $d^0$ and $d^{10}$ pseudopotentials yields minimal differences in defect structures and defect levels. The better agreement of the $d^0$ lattice constant with experiment suggests that the more computationally economical $d^0$ pseudopotentials are sufficient to achieve the fidelity possible within the physical accuracy of DFT, and thereby enable calculations in larger supercells necessary to demonstrate convergence with respect to finite size supercell errors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Detection of defects in atomic-resolution images of materials using cycle analysis

The automated detection of defects in high-angle annular dark-field Z-contrast (HAADF) scanning-transmission-electron microscopy (STEM) images has been a major challenge. Here, we report an approach for the automated detection and categorization of structural defects based on changes in the material’s local atomic geometry. The approach applies geometric graph theory to the already-found positions of atomic-column centers and is capable of detecting and categorizing any defect in thin diperiodic structures (i.e., “2D materials”) and a large subset of defects in thick diperiodic structures (i.e., 3D or bulk-like materials). Despite the somewhat limited applicability of the approach in detecting and categorizing defects in thicker bulk-like materials, it provides potentially informative insights into the presence of defects. The categorization of defects can be used to screen large quantities of data and to provide statistical data about the distribution of defects within a material. This methodology is applicable to atomic column locations extracted from any type of high-resolution image, but here we demonstrate it for HAADF STEM images.

36 MATERIALS SCIENCE↗

Codimension-2 defects and higher symmetries in (3+1)D topological phases

(3+1)D topological phases of matter can host a broad class of non-trivial topological defects of codimension-1, 2, and 3, of which the well-known point charges and flux loops are special cases. The complete algebraic structure of these defects defines a higher category, and can be viewed as an emergent higher symmetry. This plays a crucial role both in the classification of phases of matter and the possible fault-tolerant logical operations in topological quantum error-correcting codes. In this paper, we study several examples of such higher codimension defects from distinct perspectives. We mainly study a class of invertible codimension-2 topological defects, which we refer to as twist strings. We provide a number of general constructions for twist strings, in terms of gauging lower dimensional invertible phases, layer constructions, and condensation defects. We study some special examples in the context of \mathbb{Z}_2 ℤ 2 gauge theory with fermionic charges, in \mathbb{Z}_2 \times \mathbb{Z}_2 ℤ 2 × ℤ 2 gauge theory with bosonic charges, and also in non-Abelian discrete gauge theories based on dihedral ( D_n D n ) and alternating ( A_6 A 6 ) groups. The intersection between twist strings and Abelian flux loops sources Abelian point charges, which defines an H^4 H 4 cohomology class that characterizes part of an underlying 3-group symmetry of the topological order. The equations involving background gauge fields for the 3-group symmetry have been explicitly written down for various cases. We also study examples of twist strings interacting with non-Abelian flux loops (defining part of a non-invertible higher symmetry), examples of non-invertible codimension-2 defects, and examples of the interplay of codimension-2 defects with codimension-1 defects. We also find an example of geometric, not fully topological, twist strings in (3+1)D A_6 A 6 gauge theory.

Barkeshli, Maissam↗