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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Holographic Weyl anomalies for 4d defects in 6d SCFTs

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

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

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

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

Physics↗
DOE OSTI2022

Entropy variations and light ray operators from replica defects

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

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Identifying Topological Defects in Lamellar Phases through Contour Analysis of Complex Wave Fields

Lamellar phases frequently contain structural imperfections that significantly affect their behaviors and properties. Our previous research successfully reconstructed real-space configurations of defective lamellar phases from diffuse scattering patterns, indicating the presence of phase vortices as a potential method for identifying topological defects disrupting the smectic ordering. Here, this report presents a mathematical framework using regularized wave fields to represent defective lamellar structures in real space. Phase singularities, resulting from the interference of random waves and indicating lamellar order disruption, are identified through a contour integral. These wave fields, derived from coherent scattering in reciprocal space, were validated via computational benchmarks analyzing small-angle neutron scattering data from AOT surfactant solutions, facilitating further statistical analysis of the defects. Our study highlights the potential to extract meaningful information about topological defects in lyotropic phases by inversely analyzing experimentally measured two-point static correlations. Our method allows for detailed structural analysis of various lyotropic phases, both particulate and nonparticulate, in their quiescent states and facilitates quantitative investigation of defects’ role in phase transitions. By integrating small-angle scattering, deep learning, and vortex tangle analysis, our comprehensive approach shows promise in addressing complex challenges in the structural analysis of soft matter systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Crystalline Si Surface Passivation with Nafion for Bulk Defects Detection with Electron Paramagnetic Resonance

Here, in monocrystalline Si (c-Si) solar cells, identification and mitigation of bulk defects are crucial to achieving a high photoconversion efficiency. To spectroscopically detect defects in the c-Si bulk, it is desirable to passivate the surface defects. Passivation of the c-Si surface with dielectrics such as Al 2 O 3 and SiNx requires deposition at elevated temperatures, which can influence defects in the bulk. Herein, we report on the passivation of different Czochralski (Cz) Si wafer surfaces by an organic copolymer, Nafion. We test the efficacy of the surface passivation at temperatures ranging from 6 to 473 K to detect bulk defects using electron paramagnetic resonance (EPR) spectroscopy. By comparing with state-of-the-art passivation layers, including Al 2 O 3 and liquid HF/HCl, we found that at room temperature, Nafion can provide comparable passivation of n-type Cz Si with an implied open-circuit voltage (iV oc ) of 713 mV and a recombination current prefactor J o of 5 fA/cm 2 . For p-type Cz Si, we obtained an iV oc of 682 mV with a J o of 22.4 fA/cm 2 . Scanning electron microscopy and photoluminescence reveal that Nafion can also be used to passivate the surface of c-Si solar cell fragments scribed from a solar cell module by using a laser. Consistent with previous studies, analysis of the EPR spectroscopy data confirms that the H-terminated surface is necessary, and fixed negative charge in Nafion is responsible for the field-effect passivation. While the surface passivation quality was maintained for almost 24 h, which is sufficient for spectroscopic measurements, the passivation degraded over longer durations, which can be attributed to surface SiO x growth. These results show that Nafion is a promising room-temperature surface passivation technique to study bulk defects in c-Si.

14 SOLAR ENERGY↗
DOE OSTI2024

Atomic-scale visualization of defect-induced localized vibrations in GaN

Phonon engineering is crucial for thermal management in GaN-based power devices, where phonon-defect interactions limit performance. However, detecting nanoscale phonon transport constrained by III-nitride defects is challenging due to limited spatial resolution. Here, we used advanced scanning transmission electron microscopy and electron energy loss spectroscopy to examine vibrational modes in a prismatic stacking fault in GaN. By comparing experimental results with ab initio calculations, we identified three types of defect-derived modes: localized defect modes, a confined bulk mode, and a fully extended mode. Additionally, the PSF exhibits a smaller phonon energy gap and lower acoustic sound speeds than defect-free GaN, suggesting reduced thermal conductivity. Our study elucidates the vibrational behavior of a GaN defect via advanced characterization methods and highlights properties that may affect thermal behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Quantum guidelines for solid-state spin defects

Defects with associated electron and nuclear spins in solid-state materials have a long history relevant to quantum information science going back to the first spin echo experiments with silicon dopants in the 1950s. Since the turn of the century, the field has rapidly spread to a vast array of defects and host crystals applicable to quantum communication, sensing, and computing. From simple spin resonance to long-distance remote entanglement, the complexity of working with spin defects is fast advancing, and requires an in-depth understanding of their spin, optical, charge, and material properties in this modern context. This is especially critical for discovering new relevant systems dedicated to specific quantum applications. In this review, we therefore expand upon all the key components with an emphasis on the properties of defects and the host material,on engineering opportunities and other pathways for improvement. Finally, this review aims to be as defect and material agnostic as possible, with some emphasis on optical emitters,providing a broad guideline for the field of solid-state spin defects for quantum information.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mesoscopic theory of defect ordering–disordering transitions in thin oxide films

Abstract Ordering of mobile defects in functional materials can give rise to fundamentally new phases possessing ferroic and multiferroic functionalities. Here we develop the Landau theory for strain induced ordering of defects (e.g. oxygen vacancies) in thin oxide films, considering both the ordering and wavelength of possible instabilities. Using derived analytical expressions for the energies of various defect-ordered states, we calculated and analyzed phase diagrams dependence on the film-substrate mismatch strain, concentration of defects, and Vegard coefficients. Obtained results open possibilities to create and control superstructures of ordered defects in thin oxide films by selecting the appropriate substrate and defect concentration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Molecular coupling competing with defects within insulator of the magnetic tunnel junction-based molecular spintronics devices

Nearly 70 years old dream of incorporating molecule as the device element is still challenged by competing defects in almost every experimentally tested molecular device approach. This paper focuses on the magnetic tunnel junction (MTJ) based molecular spintronics device (MTJMSD) method. An MTJMSD utilizes a tunnel barrier to ensure a robust and mass-producible physical gap between two ferromagnetic electrodes. MTJMSD approach may benefit from MTJ's industrial practices; however, the MTJMSD approach still needs to overcome additional challenges arising from the inclusion of magnetic molecules in conjunction with competing defects. Molecular device channels are covalently bonded between two ferromagnets across the insulating barrier. An insulating barrier may possess a variety of potential defects arising during the fabrication or operational phase. This paper describes an experimental and theoretical study of molecular coupling between ferromagnets in the presence of the competing coupling via an insulating tunnel barrier. We discuss the experimental observations of hillocks and pinhole-type defects producing inter-layer coupling that compete with molecular device elements. We performed theoretical simulations to encompass a wide range of competition between molecules and defects. Monte Carlo Simulation (MCS) was used for investigating the defect-induced inter-layer coupling on MTJMSD. Our research may help understand and design molecular spintronics devices utilizing various insulating spacers such as aluminum oxide (AlOx) and magnesium oxide (MgO) on a wide range of metal electrodes. This paper intends to provide practical insights for researchers intending to investigate the molecular device properties via the MTJMSD approach and do not have a background in magnetic tunnel junction fabrication.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thiol-based defect healing of WSe 2 and WS 2

Recent research on two-dimensional (2D) transition metal dichalcogenides (TMDCs) has led to remarkable discoveries of fundamental phenomena and to device applications with technological potential. Large-scale TMDCs grown by chemical vapor deposition (CVD) are now available at continuously improving quality, but native defects and natural degradation in these materials still present significant challenges. Spectral hysteresis in gate-biased photoluminescence (PL) measurements of WSe 2 further revealed long-term trapping issues of charge carriers in intrinsic defect states. To address these issues, we apply here a two-step treatment with organic molecules, demonstrating the “healing” of native defects in CVD-grown WSe 2 and WS 2 by substituting atomic sulfur into chalcogen vacancies. We uncover that the adsorption of thiols provides only partial defect passivation, even for high adsorption quality, and that thiol adsorption is fundamentally limited in eliminating charge traps. However, as soon as the molecular backbone is trimmed and atomic sulfur is released to the crystal, both bonds of the sulfur are recruited to passivate the divalent defect and the semiconductor quality improves drastically. Time-dependent X-ray photoelectron spectroscopy (XPS) is applied here together with other methods for the characterization of defects, their healing, leading energies and occupation. First-principles calculations support a unified picture of the electronic passivation of sulfur-healed WSe 2 and WS 2 . This work provides a simple and efficient method for improving the quality of 2D semiconductors and has the potential to impact device performance even after natural degradation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Defect graph neural networks for materials discovery in high-temperature clean-energy applications

We present a graph neural network approach that fully automates the prediction of defect formation enthalpies for any crystallographic site from the ideal crystal structure, without the need to create defected atomic structure models as input. Here we used density functional theory reference data for vacancy defects in oxides, to train a defect graph neural network (dGNN) model that replaces the density functional theory supercell relaxations otherwise required for each symmetrically unique crystal site. Interfaced with thermodynamic calculations of reduction entropies and associated free energies, the dGNN model is applied to the screening of oxides in the Materials Project database, connecting the zero-kelvin defect enthalpies to high-temperature process conditions relevant for solar thermochemical hydrogen production and other energy applications. The dGNN approach is applicable to arbitrary structures with an accuracy limited principally by the amount and diversity of the training data, and it is generalizable to other defect types and advanced graph convolution architectures. In conclusion, it will help to tackle future materials discovery problems in clean energy and beyond.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Pt-Ligand single-atom catalysts: tuning activity by oxide support defect density

The support–metal interaction is an important element of heterogeneous catalyst design and is particularly critical for the rapidly growing field of single-atom catalysts (SACs). In this work, we investigate the impact of varying the defect density of the titania support on metal–organic Pt SACs for hydrosilylation reactions. Pt SACs are decorated on the powder titania support, employing a metal–ligand interaction with a dipyridyl-tetrazine ligand (DPTZ). The single-atom nature of Pt is verified by X-ray absorption spectroscopy (XAS) on both pristine and defective titania surfaces. These Pt species have a +2 oxidation state and are stabilized by bonding with DPTZ, surface oxygen, and residual chloride from the metal precursor. The catalytic activity is evaluated for the alkene hydrosilylation reaction and it is discovered that the activity of Pt-ligand is positively correlated with the defect density of the titania support. The turn-over number (TON) is calculated to be 12 530 for Pt SACs on a defective surface, which is significantly higher than Pt SACs on a pristine titania surface (830) for the same reaction period (10 min) under the same conditions (70 °C). We ascribe the high activity of Pt SACs on defective titania surfaces to two aspects: the coordination of Pt with more chloride than on pristine titania surfaces, which shortens the induction period of the reaction, and the preferential dispersion of Pt–DPTZ units on defective regions of titania surfaces, allowing facile contact between Pt sites and reactants. The supported Pt–DPTZ SACs show high stability through multiple cycles of batch reactions. This work demonstrates an efficient approach to improve the activity and stability of SACs by optimizing the metal–support interaction, which can also be applied to other oxide surfaces to further develop next-generation heterogeneous single-atom catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Controlling thermoelectric transport via native defects in the diamond-like semiconductors Cu 2 HgGeTe 4 and Hg 2 GeTe 4

Diamond like semiconductors (DLS) have emerged as candidates for thermoelectric energy conversion. Towards understanding and optimizing performance, we present a comprehensive investigation of the electronic properties of two DLS phases, quaternary Cu 2 HgGeTe 4 and related ordered vacancy compound Hg 2 GeTe 4 , including thermodynamic stability, defect chemistry, and transport properties. To establish the thermodynamic link between the related but distinct phases, the stability region for both is visualized in chemical potential space. In spite of their similar structure and bonding, we show that the two materials exhibit reciprocal behaviors for dopability. Cu 2 HgGeTe 4 is degenerately p-type in all environments despite its wide stability region, due to the presence of low-energy acceptor defects V Cu and Cu Hg and is resistant to extrinsic n-type doping. Meanwhile Hg 2 GeTe 4 has a narrow stability region and intrinsic behavior due to the relatively high formation energy of native defects, but presents an opportunity for bi-polar doping. While these two compounds have similar structure, bonding, and chemical constituents, the reciprocal nature of their dopability emerges from significant differences in band edge positions. A Brouwer band diagram approach is utilized to visualize the role of native defects on carrier concentrations, dopability, and transport properties. Here this study elucidates the doping asymmetry between two solid-solution forming DLS phases Cu 2 HgGeTe 4 and Hg 2 GeTe 4 by revealing the defect chemistry of each compound, and suggests design strategies for defect engineering of DLS phases.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Structures and localized vibrational states of defects in graphite by tight-binding calculations

The structural and vibrational properties of pristine graphite and point defects in graphite are studied by tight-binding (TB) calculations using a three-center TB potential model. We showed that the three-center TB potential without ‘‘ad hoc’’ van der Waals interaction corrections can accurately describe the inter-layer distance of graphite and the lowest-energy structures and stabilities of typical point defects in graphite. The results from our TB calculations are in good agreement with those from density-functional theory calculations with van der Waals interaction corrections. We also investigated the vibrational properties to gain better understanding on the localization of vibrational states induced by the point defects. Our calculation results show that although localized or quasi-localized vibrational modes can be found in all defected graphite, the localization induced by Frenkel pair, dual-vacancy, and dual-interstitial defects is much stronger. Atomic displacements associated with the localized vibrational modes induced by these three point defects are also analyzed

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

The fate of liquid crystal topological defects on chemically patterned surfaces during phase transitions

Controlling topological defects in liquid crystals (LCs) is an essential element in the development of areas such as directed self-assembly and micropatterning materials. However, during the phase transition on confined patterned surfaces, how the morphologies in one liquid crystalline phase change from deformations or defects into another phase is much less known. Here, we examine the fate of defects in a LC confined on a patterned surface during smectic-A–nematic and nematic–isotropic phase transitions, using experiments and simulation analyses. Upon heating from smectic-A to nematic, a Toric focal conical domain (TFCD) melts into a +1 converging boojum defect, which then transitioned into a concentric configuration as temperature increases, attributed to a steeper decrease of the bend and twist modulus compared to splay modulus. During cooling, TFCDs are developed from two distinct pathways depending on the cooling rates. Our continuum simulation recapitulates these transformations and provides elastic constant-based explanations for the two pathways. Although the phase transition pathways of defects are independent of the geometry of the confined patterns, the arrangement of FCDs is highly dependent on the size and shape of the patterns. Finally, taken together, this simple approach offers promising opportunities for tuning the micro- or nano-patterning of topological defects in liquid crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Hydrogen defects in LaBi 2 O 4 X (X = Cl, Br, and I) Sillén oxyhalide phases and their impacts on ionic transport

Sillén oxyhalides have recently emerged as promising materials for both photocatalytic and ionic transport applications, yet the role of likely-ubiquitous hydrogen-related defects in these layered compounds remains largely unexplored. Here, we employ first-principles defect calculations to investigate incorporation energetics for hydrogen- and oxygen-related defects, as well as their migration barriers in LaBi 2 O 4 X (X = Cl, Br, I) phases. We find that hydrogen interstitials, particularly protonic species (H i + ), are readily accommodated within the open Bi–O layers. Protons compete with oxygen vacancy donors (V O 2+ ) and charge-compensate with oxygen interstitial acceptors (O i 2− ). By linking hydrogen defect formation to water- and oxygen-related redox equilibria, we reveal that V O 2+ facilitates H i + incorporation, while O i 2− promotes interstitial hydroxide formation, establishing a direct connection between proton and oxide-ion transport. Calculated migration barriers indicate that ionic diffusion is confined to Bi–O layers with low barriers of 0.20–0.25 eV for H i + and 0.14–0.25 eV for V O 2+ , suggesting that the materials contain intrinsic pathways for mixed ionic conduction. These results provide a microscopic picture of hydrogen behavior in Sillén oxyhalides and point to design strategies for integrating protonic and oxide-ion transport in layered oxyhalide electrolytes. Band-edge alignment analysis shows that LaBi 2 O 4 I provides the optimal combination of hydrogen solubility, oxygen defect stability, and mixed ionic conductivity, highlighting its potential for low-temperature electrochemical and energy-conversion applications. Overall, this work establishes the defect-driven origin of hydrogen transport in Sillén oxyhalides and expands their applicability beyond photocatalysis to mixed ionic conduction and hydrogen electrochemistry.

Energy - Conversion↗
DOE OSTI2026

Aliovalent gallium dopants remove Ti 3+ defects and improve photocatalytic and photoelectrochemical water oxidation properties of LaTiO 2 N

LaTiO 2 N is a promising semiconductor for the water splitting reaction due to its 2.1 eV band gap and stability against corrosion. However, its solar energy conversion is limited by Ti 3+ recombination defects introduced during ammonolysis. Here we show for the first time that Ti 3+ defects in LaTiO 2 N can be suppressed with incorporation of 2, 5, and 10% aliovalent gallium (Ga 3+ ) dopants during synthesis via the layered La 2 Ti 2 O 7 intermediate. Electron paramagnetic resonance (EPR) spectroscopy on the solid powders confirms a reduction in the Ti 3+ donor density from 2.97 × 10 17 cm −3 for the non-doped material to ∼6.24 × 10 16 cm −3 for 5% Ga-doped LaTiO 2 N. The remaining Ti 3+ defects are concentrated near the LaTiO 2 N surface, according to X-ray photoelectron spectroscopy. The defect reduction shifts the optical absorption edge from 2.02 to 2.09 eV and eliminates a broad absorption band at 1050 nm from the optical absorption spectra. It also removes a 1.0–1.7 eV sub-band gap photovoltage signal from surface photovoltage spectra. This suggests that empty Ti 3+ d-orbitals are located 1.0–1.7 eV above the LaTiO 2 N valence band edge. Removing these recombination states with increasing Ga 3+ content enhances the photoconversion efficiency of LaTiO 2 N during water oxidation. The optimized 2 wt% CoO x -loaded 5% Ga-doped LaTi O2 N material has a 16% AQE (400 nm) for O 2 production from aqueous silver nitrate solution and a ∼2.1 mA cm −2 water oxidation photocurrent at 1.23 V under 100 mW cm −2 Xe arc lamp illumination. The water oxidation photocurrent is stable during a 50 min test, and the Faraday efficiency for O 2 generation is 97%, confirming short-term corrosion stability of LaTiO 2 N. Altogether, these results provide a better understanding of the distribution, concentration, and impact of Ti 3+ defects on the optical, photovoltage, and photoelectrochemical properties of LaTiO 2 N. In combination with other defect control strategies, aliovalent Ga 3+ doping can help bring the solar energy conversion efficiency of LaTiO 2 N closer to the theoretical limit.

Wang, Li [University of California, Davis, CA (Uni↗
DOE OSTI2020

Charge influence on point defect interactions with xenon bubbles in uranium dioxide

The interaction of xenon (Xe) bubbles with small self-defects in uranium dioxide (UO2) has been studied using molecular statics simulations. The results show that the pressure and size of bubbles have a minimal impact on the heterogeneity of the interaction between a charge neutral Xe bubble and charged point defects, while the local charge distribution around the bubble overwhelmingly determines the interaction strength and critical interaction distance. The charge effect on the interactions between Xe bubbles and defects was further confirmed by assessing the point defect interaction energies with negatively or positively charged Xe bubbles. The Xe density, or pressure, has a much smaller effect on the interaction energy between charged bubbles and small defects at least for low and medium pressure bubbles. The interactions between charged Xe bubbles and point defects basically follow the Coulomb electrostatic interaction law, which is independent of the empirical potentials employed for the Xe–UO2 system in this work.

Yang, L. (ORCID:0000000322166071)↗