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DOE OSTI2025

First-principles elucidation of defect-mediated Li transport in hexagonal boron nitride

Hexagonal boron nitride (hBN) is a promising candidate as a protective membrane or separator in Li-ion and Li–S batteries, given its excellent chemical stability, mechanical robustness, and high thermal conductivity. In addition, hBN can be functionalized by introducing defects and dopants, or be directly integrated into other active components of batteries, which further augments its appeal to the field. Here, we use first-principles simulations to evaluate the role of atomic defects in hBN in regulating the Li-ion diffusion mechanism and associated kinetics. Specifically, the following four distinct types of vacancy defects are considered: isolated single B and N vacancies, a B–N vacancy pair, and a B 3 N vacancy cluster. It is found that these defect sites generally favor Li intercalation and out-of-plane diffusion but slow down in-plane Li-ion diffusion due to a strong Li trapping effect at the defect sites. Such a trapping effect is, however, highly local such that it does not necessarily affect the overall Li-ion conductivity in defected hBN layers. The present systematic evaluation of the impact of atomic defects on Li ion migration and accompanied charge analysis of hBN lattice in response to Li-ion diffusion provide a mechanistic understanding of Li-ion transport behavior in defected hBN and highlight the potential of defect engineering to achieve optimal material performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Simple self-consistent method for excited states in density functional theory to characterize defect-derived behavior in wide-band-gap-based microelectronic materials

This final report summarizes the results of the Laboratory Direct Research and Development (LDRD) Project Number 229740. Wide band gap semiconductors such as gallium nitride (GaN) have features highly desirable for multiple mission electronic applications. Realization of their potential requires atomic-scale understanding of electronic behavior. The principal experimental tools for electronically probing defects in GaN are chemically undifferentiating and lack a practical theoretical counterpart needed to identify and characterize specific defects. This project investigated whether a simple idea for modeling defect excited states and their associated photoluminescence (PL) energies is viable, as a path to accelerate the understanding of defect behavior and gain valuable insights into engineering new electronic materials and devices. The research implemented a non-self-consistent total-energy evaluation of a Koopmans-type estimation of an excited electronic state energy in density functional theory (DFT) calculations, and proceeded to design, implement, and assess a self-consistent method for computing excited states based upon an OCcupation-Constrained-DFT (occ-DFT). The occ-DFT was verified in test calculations of defect excited states and validated against well-characterized PL data for 3d transition metal defects in GaN. The method proved stable and robust in computing excited states and gave accurate predictions compared to experimental PL data. The combined ground state/excited-state capability proved capable of chemically differentiating defect species in GaN. In application to 3d dopants in GaN, we reinterpreted extensive experimental literature, proposed new defects as prospective candidates for use in quantum information applications, and outlined design strategies to create and exploit these potentially useful functional defects in GaN.

36 MATERIALS SCIENCE↗

NASA NTRS1982

Reduction of solar cell efficiency by bulk defects across the back-surface-field junction

The degradation of solar cell performance due to bulk defects distributed across the back-surface field junction is analyzed in terms of a three-region developed-perimeter model. Families of curves are computed and their physical significance is discussed in detail with reference to three parameters used to characterize the defects: defect area, defect density, and defect surface recombination velocity. A reduction in the open-circuit voltage due to the presence of a defect is expressed as a function of the defect area, density, cell thickness, and defect surface recombination velocity. Numerical examples are presented to illustrate the importance of the particular defect parameters.

Sah, C. T.↗

NASA NTRS2004

Identification and Control of Gravity Related Defect Formation During Melt Growth of Electro-Optic Single Crystals Bismuth Silicate(Bi12SiO20)

A research carried out under Award Number NAG8-1487 was aimed at to the design, conduct and analysis of experiments directed at the identification and control of gravitational effects on crystal growth, segregation and defect formation in the Sillenite system: bismuth silicate (Bi(12)SiO(20)). Correlation analyses was conducted in order to establish the influence of gravity related defects introduced during crystal growth on critical, application specific properties. Achievement of the states objective was conducted during the period from Feb. 01, 1998 to Dec. 31, 2003 with the following anticipated milestones: 1. Establishment of capabilities for (a) reproducible Czochralski and Bridgman-type growth of BSO single crystals and (b) for comprehensive analysis of crystalline and chemical defects as well as for selective property characterization of grown crystals (year 1). 2. Design and execution of critical space growth experiment(s) based on analyses of prefatory space results (experiments aimed at establishing the viability of planned approaches and procedures) and on unresolved issues related to growth, segregation and defect formation associated with conventional growth in Bridgman geometries. Comparative analysis of growth under conventional and under mu-g conditions; identification of gravity related defect formation during conventional Bridgman growth and formulation of approaches for their control (years 2 and 3). Development of charge confinement system which permits growth interface demarcation (in a mu-g environment) as well as minimization of confinement related stress and contamination during growth; design of complementary mu-g growth experiments aimed at quantitative mu-g growth and segregation analyses (year 4). 3. Conduct of quantitative mu-g growth experiments directed at: (a) identification and control of gravity related crystalline and chemical defect formation during single crystal growth of Bi(12)SiO(20) and at (b) defect engineering -the development of approaches to the controlled generation during crystal growth of specified point defects in homogeneous distribution (year 5). The proposed research places focus on a class of materials which have outstanding electrical and optical properties but have so far failed to reach their potential, primarily because of our inability to control adequately their stoichiometry and crystal defect formation as well as confinement related contamination and lattice stress.

Becia, Piotr↗

NASA NTRS2011

Fracture Mechanics Analyses of Subsurface Defects in Reinforced Carbon-Carbon Joggles Subjected to Thermo-Mechanical Loads

Coating spallation events have been observed along the slip-side joggle region of the Space Shuttle Orbiter wing-leading-edge panels. One potential contributor to the spallation event is a pressure build up within subsurface voids or defects due to volatiles or water vapor entrapped during fabrication, refurbishment, or normal operational use. The influence of entrapped pressure on the thermo-mechanical fracture-mechanics response of reinforced carbon-carbon with subsurface defects is studied. Plane-strain simulations with embedded subsurface defects are performed to characterize the fracture mechanics response for a given defect length when subjected to combined elevated-temperature and subsurface-defect pressure loadings to simulate the unvented defect condition. Various subsurface defect locations of a fixed-length substrate defect are examined for elevated temperature conditions. Fracture mechanics results suggest that entrapped pressure combined with local elevated temperatures have the potential to cause subsurface defect growth and possibly contribute to further material separation or even spallation. For this anomaly to occur, several unusual circumstances would be required making such an outcome unlikely but plausible.

Knight, Norman F., Jr.↗

DOE OSTI2025

Spatial distribution of sp 3 defects in carbon fibers via time-of-flight secondary ion mass spectrometry

Defects play a significant role in the material properties of carbon fibers (CF). Several defects result in the formation of sp 3 bonds in an otherwise sp 2 -dominant graphitic structure. Understanding the distribution of these defects within CF provides insight into their properties and the effect of manufacturing conditions. Reports showed time-of-flight secondary ion mass spectrometry (ToF-SIMS) is capable of characterizing the spatial distribution of sp 2 and sp 3 content in carbon materials. Here, ToF-SIMS was utilized to investigate the spatial distribution of sp 3 defects in T700, T1000, and M46 CF. M46 had the lowest sp 3 content. Center-to-edge analysis revealed that T700 CF had a gradient of sp 3 defects starting from the center and increasing to the edge, whereas M46 CF had a sudden increase in sp 3 defects roughly 1 μm from the edge. Comparatively, T1000 CF had a relatively uniform radial distribution of sp 3 defects, except for a newly identified sp 2 rich region at 0.8 μm from the center. This is hypothesized to originate from a skin–core structure that forms during CF manufacturing. As a result, this work demonstrates the utility of ToF-SIMS for characterizing the spatial distribution of sp 3 defects within CF, establishing new ways to understand CF formation.

Carbon fibers↗

DOE OSTI2024

Identification of Defects and the Origins of Surface Noise on Hydrogen–Terminated (100) Diamond

Near-surface nitrogen vacancy centres are critical to many diamond-based quantum technologies such as information processors and nanosensors. Surface defects play an important role in the design and performance of these devices. The targeted creation of defects is central to proposed bottom-up approaches to nanofabrication of quantum diamond processors, and uncontrolled surface defects may generate noise and charge trapping which degrade shallow NV device performance. Surface preparation protocols may be able to control the production of desired defects and eliminate unwanted defects, but only if their atomic structure can first be conclusively identified. This work uses a combination of scanning tunnelling microscopy (STM) imaging and first-principles simulations to identify several surface defects on H:C(100)—2 × 1 surfaces prepared using chemical vapour deposition (CVD). The atomic structure of these defects is elucidated, from which the microscopic origins of magnetic noise and charge trapping are determined based on the modeling of their paramagnetic properties and acceptor states. Rudimentary control of these deleterious properties is demonstrated through STM tip-induced manipulation of the defect structure. Furthermore, the results validate accepted models for CVD diamond growth by identifying key adsorbates responsible for the nucleation of new layers.

36 MATERIALS SCIENCE↗

DOE OSTI2025

UV-Enabled Defect Engineering in Multilayer GaSe and InSe and UV Writing of the Grating Pattern

III–VI post-transition-metal chalcogenides are layered semiconductor materials that exhibit direct band gaps in multilayers. Defect engineering is essential in 2D layered semiconductors for functional devices. Here, in this work, we report defect engineering in multilayer gallium selenide (GaSe) and indium selenide (InSe), where defects generated by ultraviolet (UV, 325 nm) laser irradiation result in an additional photoluminescence (PL) line. The additional PL line is due to defect-bound excitons. Characteristics of the defect emission are similar in GaSe and InSe samples subjected to UV irradiation, air annealing, and hydrostatic pressure. Two-beam UV interference was applied to create grating patterns with a periodic array of low and high densities of defects in GaSe. Density functional theory has identified the defect type in GaSe. The results provide valuable insights into defect generation and UV scribing of photonic circuits in 2D Se-based multilayers for optical integration in a 2D platform.

2D multilayered materials↗

DOE OSTI2025

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↗

NASA NTRS2004

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)↗

DOE OSTI2024

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↗

DOE OSTI2025

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↗

DOE OSTI2026

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↗

DOE OSTI2024

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↗

DOE OSTI2025

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↗

NASA NTRS1977

Effects of defect recombination centers on radiation damage in solar cells

Defect production in silicon is modeled on a computer by solving a large system of rate equations. The model includes the main, known defects that are stable at operating temperatures of solar cells in outer space; most of these defects are secondary and tertiary defects. The preliminary result shows that the presence of defect recombination centers for primary defects (i.e., vacancy and interstitial) can effectively reduce the production rates of those stable defects and, consequentially, improve the lifetime of solar cells operating in radiation environment. The characteristics of the defect recombination center required for better solar cell performance along with prospective candidates are discussed.

Cheng, L. J.↗

NASA NTRS1990

An analysis of defect densities found during software inspections

Software inspection is a technical evaluation process for finding and removing defects in requirements, design, code, and tests. Detailed data was collected during the first three years of experience at JPL on 203 inspections. Statistics are discussed for this set of inspections. Included, on a per inspection basis, are averages of: staff time expended, pages covered, major defects found, minor defects found, and inspection team size. Analysis of variance showed a significantly higher density of defects during requirements inspections. It was also observed, that the defect densities found decreased exponentially as the work products approached the coding phase. Increasing the pace of the inspection meeting decreased the density of defects found. This relationship was observed to hold for both major and minor defect densities, although it was more pronounced for minor defects. Guidelines are provided for conducting successful software inspections based upon three years of JPL experience.

Kelly, John C.↗

NASA NTRS2013

Surface Inspection Tool for Optical Detection of Surface Defects

The Space Shuttle Orbiter windows were damaged both by micrometeor impacts and by handling, and required careful inspection before they could be reused. The launch commit criteria required that no defect be deeper than a critical depth. The shuttle program used a refocus microscope to perform a quick pass/fail determination, and then followed up with mold impressions to better quantify any defect. However, the refocus microscope is slow and tedious to use due to its limited field of view, only focusing on one small area of glass at a time. Additionally, the unit is bulky and unable to be used in areas with tight access, such as defects near the window frame or on the glass inside the Orbiter due to interference with the dashboard. The surface inspection tool is a low-profile handheld instrument that provides two digital video images on a computer for monitoring surface defects. The first image is a wide-angle view to assist the user in locating defects. The second provides an enlarged view of a defect centered in the window of the first image. The focus is adjustable for each of the images. However, the enlarged view was designed to have a focal plane with a short depth. This allows the user to get a feel for the depth of different parts of the defect under inspection as the focus control is varied. A light source is also provided to illuminate the defect, precluding the need for separate lighting tools. The software provides many controls to adjust image quality, along with the ability to zoom digitally the images and to capture and store them for later processing.

Nurge, Mark↗