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DOE OSTI2024

Mechanochemical topological defects in an active nematic

We propose a reaction-diffusion system that converts topological information of an active nematic into chemical signals. We show that a curvature-activated reaction dipole is sufficient for creating a system that dynamically senses topology by producing a concentration field possessing local extrema coinciding with ±$\frac{1}{2}$ defects. The enabling term is analogous to polarization charge density seen in dielectric materials. We demonstrate the ability of this system to identify defects in both passive and active nematics. Our results illustrate that a relatively simple feedback scheme, expressed as a system of partial differential equations, is capable of producing chemical signals in response to inherently nonlocal structures in anisotropic media. Here, we posit that such coarse-grained systems can help generate testable hypotheses for regulated processes in biological systems, such as morphogenesis, and motivate the creation of bio-inspired materials that utilize dynamic coupling between nematic structure and biochemistry.

42 ENGINEERING↗

DOE OSTI2026

Point defect energetics in gallium arsenide, a comprehensive density functional theory study

In materials, point defects often control or modify functional properties. To predict the performance of materials intended for application in optoelectronic devices, it is imperative to understand the properties of those point defects. For the first time, all six intrinsic defects of GaAs, a key optoelectronics material, and their charge transition levels are calculated using density functional theory with the HSE06 functional. For comparison, both PBE and r 2 SCAN calculations are also carried out. The HSE06 results are found to be in better agreement with experimental data than previous calculations. In conclusion, the importance of using the exact electron exchange present in hybrid functionals and larger supercells to accurately determine defect levels and ground state defect configurations is demonstrated.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Dislocation half-loop control for optimal V-defect density in GaN-based light emitting diodes

V-defects are morphological defects that typically form on threading dislocations during epitaxial growth of $(0001)$-oriented GaN layers. A V-defect is a hexagonal pyramid-shaped depression with six {$10\bar{1}1$}-oriented sidewalls. These semipolar sidewalls have a lower polarization barrier than the polarization barriers present between the polar c-plane quantum wells and quantum barriers and can laterally inject carriers directly into quantum wells in GaN-based light emitting diodes (LEDs). This is especially important, as the high polarization field in c-plane GaN is a significant factor in the high forward voltage of GaN LEDs. The optimal V-defect density for efficient lateral carrier injection in a GaN LED (∼10 9 cm −2 ) is typically an order of magnitude higher than the threading dislocation density of GaN grown on patterned sapphire substrates (∼10 8 cm −2 ). Pure-edge dislocation loops have been known to exist in GaN, and their formation into large V-defects via low-temperature growth with high Si-doping has recently been studied. Here, in this work, we develop a method for pure-edge threading dislocation half-loop formation and density control via disilane flow, growth temperature, and thickness of the half-loop generation layer. We also develop a method of forming the threading dislocation half-loops into V-defects of comparable size to those originating from substrate threading dislocations.

Crystallographic defects↗

DOE OSTI2024

Investigation of Defect Physics for Efficient, Durable and Ubiquitous Perovskite Solar Modules (Final Technical Report)

Organometal halide perovskite solar cells have experienced eye-catching improvements in its recent few years. It serves as one of the most promising candidates to replace the currently widely used silicon-based solar modules. To implement its final step to the real application, functional longevity becomes the dernier continent to conquer. As a polycrystalline material, defect plays critical role in the efficiency and stability of the perovskite solar cells. Thus, the investigation of the defect physics of the perovskite layer is indispensable in this research field. However, hard evidence and a consensus are still lacking in terms of the specific nature of the defects and their effects on performance and hysteresis, and perhaps even more importantly, there is absence of fundamental understanding of the correlations between the defects and long-term operational stability of the device. A more fundamental understanding of the nature of defects in perovskite materials is of paramount importance to progress their efficiency and durability. In this work we propose in-depth studies of correlations of defects with performance and stability of perovskite solar cells. Our project aimed 1) to investigate the defects physics in perovskite solar cells, and 2) to develop a comprehensive understanding and physical model of defects and its influence on performance and stability of perovskite solar cells. With the support from program manager, Peter Lobaccaro, and the Solar Energy Technologies Office of U.S. Department of Energy, the project ends with impact achievements. Our research results have systematically provided strategies to analyze the influences of constructive molecular configurations to the charged defects in the perovskite lattices and developed in-depth understanding of chemical additive approach to improve the perovskite solar cell performance and stability. As history has shown us, control over defect properties of semiconductor materials is the key to achieving high performance and low cost devices. Therefore, the potential impact of unlocking the understanding and manipulation of defects in perovskites is great, enabling this technology to realize SETO goals. The research project is highly productive with 18 published papers in three years in top-level journals such as Science, Nature, Nature Materials, Nature Communications, Journal of American Chemistry Society, Joule, Advanced Materials, and Nano Letters. These works have drawn great attention nationwide with notable total citations over 700 times from 2020 to 2022.

14 SOLAR ENERGY↗

DOE OSTI2026

Revealing the Hidden Third Dimension of Point Defects in Two-Dimensional MXenes

Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering rational defect engineering. Here, we overcome this limitation using an artificial intelligence-guided electron microscopy workflow to map the 3D topology and clustering of atomic vacancies in Ti3C2TX MXene. Our approach reconstructs the 3D coordinates of vacancies across hundreds of thousands of lattice sites, generating robust statistical insight into their distribution that can be correlated with specific synthesis pathways. This large-scale data enables us to classify a hierarchy of defect structures-from isolated vacancies to nanopores-revealing their preferred formation and interaction mechanisms, as corroborated by molecular dynamics simulations. This work provides a generalizable framework for understanding and ultimately controlling point defects across large volumes, paving the way for the rational design of defect-engineered functional 2D materials.

2D materials↗

DOE OSTI2025

Near-Infrared Emission from Sulfur Heteroatom Defects in Single-Walled Carbon Nanotubes

Quantum defects introduced into single-walled carbon nanotubes (SWCNTs) that support near-infrared emission are promising candidates for many applications. Here, we present a type of quantum defect in which sulfur atoms are incorporated into the crystal lattice of SWCNTs through their reactions with a mild reducing agent, sodium dithionite. When radical anions generated by sodium dithionites react with (6,5)-SWCNTs, two new emission features emerge at 1120 and 1250 nm. Comparing these spectral features with density functional theory calculation results, we attribute them to defects with episulfide or thioether structures. Here, by investigating the influences of reaction conditions including reactant concentration, light irradiation, and solvent type, we identify the reaction mechanism between SWCNTs and sodium dithionite and achieve good control over defect densities. Due to the intrinsic reactivity of sulfur species, the sulfur-containing quantum defects discovered here may facilitate the introduction of more complex and functionally diverse moieties into SWCNTs.

Anions↗

DOE OSTI2020

Ultrahigh capacitive energy density in ion-bombarded relaxor ferroelectric films

Dielectric capacitors can store and release electric energy at ultrafast rates and are extensively studied for applications in electronics and electric power systems. Among various candidates, thin films based on relaxor ferroelectrics, a special kind of ferroelectric with nanometer-sized domains, have attracted special attention because of their high energy densities and efficiencies. We show that high-energy ion bombardment improves the energy storage performance of relaxor ferroelectric thin films. Intrinsic point defects created by ion bombardment reduce leakage, delay low-field polarization saturation, enhance high-field polarizability, and improve breakdown strength. We demonstrate energy storage densities as high as ~133 joules per cubic centimeter with efficiencies exceeding 75%. Deterministic control of defects by means of postsynthesis processing methods such as ion bombardment can be used to overcome the trade-off between high polarizability and breakdown strength.

Kim, Jieun↗

DOE OSTI2020

Quantification of defects engineered in single layer MoS 2

Atomic defects are controllably introduced in suspended single layer molybdenum disulfide (1L MoS 2 ) using helium ion beam. Vacancies exhibit one missing atom of molybdenum and a few atoms of sulfur. Quantification was done using a Scanning Transmission Electron Microscope (STEM) with an annular detector. Experimentally accessible inter-defect distance was employed to measure the degree of crystallinity in 1L MoS 2 . A correlation between the appearance of an acoustic phonon mode in the Raman spectra and the inter-defect distance was established, which introduces a new methodology for quantifying defects in two-dimensional materials such as MoS 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Microwave-photonic control of optically accessible spin defects in diamond

A growing variety of optically accessible spin qubits have emerged in recent years as key components for quantum sensors, computers, and memories. However, the scalability of conventional spin-based quantum architectures remains limited by direct microwave delivery, which introduces thermal noise, electromagnetic crosstalk, and design constraints for cryogenic, high-field, and distributed systems. In this work, we present a unified framework for RF-over-fiber (RFoF) control of spins accessible through optically detected magnetic resonance (ODMR) spectroscopy of nitrogen-vacancy (NV) centers in diamond. The RFoF platform relies on an intensity-modulated 1310 nm laser carrying microwave signals over fiber and a high-speed photodiode for optical-to-electrical conversion to drive NV spin transitions. We report an RFoF power-conversion efficiency of 3.42% for an RF output PRF,out=-5.5 dBm at 2.87 GHz, enabling clear resolution of Zeeman splitting in

Rahman, M Reefaz [ORNL] (ORCID:0000000323541611)↗

DOE OSTI2024

An experimental process parameter study on the identification of defects in additively fabricated Al6061 with laser powder bed fusion

Additively fabricated metal parts using laser powder bed fusion (L-PBF) possess sophisticated morphology due to the recurrent use of laser-induced metal powder melting and solidification. The surface and 3D morphology of these parts often include defects in the form of protrusions, depressions, pores, voids, keyholes, or cracks that are known to be influenced by laser scanning paths and layer-to-layer processing. Such inconsistent part quality hampers the extensive adoption of L-PBF. Pores and cracks are detrimental to the fatigue life of the parts and components. Quantifying and controlling part defects and optimizing processing and scanning strategy parameters adaptively in real-time through in situ monitoring systems are highly desired. This study investigates the optimization of experimental process parameters (power, scan velocity, and hatch spacing) and their effects on the cracking and porosity of Al6061 alloy using machine learning techniques. Multi-objective optimization is formulated and conducted to determine the L-PBF parameters that minimize both porosity and crack densities.

36 MATERIALS SCIENCE↗

DOE OSTI2021

The role of defects and solid/liquid interfacial interactions on controlling anisotropic growth of novel two-dimensional materials

Atomic-scale understanding about how interfacial properties are modified in the presence of defects and how they are correlated to the properties of nucleation and growth is critical for controlled materials growth on solid/liquid interfaces. The goal of this proposal is to establish preliminary data on the critical role of surface defects and chemical compositions of solvent on the structure, dynamics, reactivity, and free energetics at graphene/ionic liquid (IL) interfaces and their impact on two-dimensional (2D) growth of transition metal oxides on the surface. This study aims to develop generalized physical/chemical principles for directional growth at solid/liquid interfaces to achieve atomic-level control of two-dimensional materials synthesis. The proposed study of the effects of surface defects on the interfacial structure and reactivity will improve our understanding of the critical roles of heterogeneity, disorder, and solvents on 2D materials synthesis and lead to better control of directional growth of materials at solid/liquid interfaces.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Nanoscale Mapping and Defect-Assisted Manipulation of Surface Plasmon Resonances in 2D Bi 2 Te 3 /Sb 2 Te 3 In-Plane Heterostructures

Here, the Bi 2 Te 3 /Sb 2 Te 3 in-plane heterostructure is reported as a low-dimensional tunable chalcogenide well suited as plasmonic building block for the visible-UV spectral range. Electron-driven plasmon excitations of low-dimensional Bi 2 Te 3 /Sb 2 Te 3 are investigated by monochromated electron energy loss spectroscopy spectrum imaging. To resolve the nanoscale spatial distribution of various local plasmonic resonances, singular value decomposition is used to disentangle the spectral data and identify the individual spectral contributions of various corner, edge, and face modes. Furthermore, defect-plasmon interactions are investigated both for nanoscale intrinsic and thermally induced extrinsic polygonal defects (in situ sublimation). Signature of defect-induced red shift ranging from a several hundreds of millielectronvolts to a few electronvolts, broadening of various plasmon response, together with selective enhancement and significant variations in their intensity are detected. This study highlights the presence of a heterointerface and identifies defects as physical tuning pathways to modulate the plasmonic response over a broad spectral range. Finally, the experimental observations are compared qualitatively and validated with numerical simulations using the electron-driven discrete dipole approximation. Low-dimensional Bi 2 Te 3 /Sb 2 Te 3 as a less explored plasmonic system holds great promises as emerging platform for integrated plasmonics. Furthermore, introducing controlled structural defects can open the door for nanoengineering of plasmonic properties in such systems.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Quadrupling the depairing current density in the iron-based superconductor SmFeAsO1–xHx

Abstract Iron-based 1111-type superconductors display high critical temperatures and relatively high critical current densities J c . The typical approach to increasing J c is to introduce defects to control dissipative vortex motion. However, when optimized, this approach is theoretically predicted to be limited to achieving a maximum J c of only ∼30% of the depairing current density J d , which depends on the coherence length and the penetration depth. Here we dramatically boost J c in SmFeAsO 1– x H x films using a thermodynamic approach aimed at increasing J d and incorporating vortex pinning centres. Specifically, we reduce the penetration depth, coherence length and critical field anisotropy by increasing the carrier density through high electron doping using H substitution. Remarkably, the quadrupled J d reaches 415 MA cm –2 , a value comparable to cuprates. Finally, by introducing defects using proton irradiation, we obtain high J c values in fields up to 25 T. We apply this method to other iron-based superconductors and achieve a similar enhancement of current densities.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Role of Magnetic Defects in Tuning Ground States of Magnetic Topological Insulators

Abstract Magnetic defects play an important, but poorly understood, role in magnetic topological insulators (TIs). For example, topological surface transport and bulk magnetic properties are controlled by magnetic defects in Bi 2 Se 3 ‐based dilute ferromagnetic (FM) TIs and MnBi 2 Te 4 (MBT)‐based antiferromagnetic (AFM) TIs. Despite its nascent ferromagnetism, the inelastic neutron scattering data show that a fraction of the Mn defects in Sb 2 Te 3 form strong AFM dimer singlets within a quintuple block. The AFM superexchange coupling occurs via Mn–Te–Mn linear bonds and is identical to the AFM coupling between antisite defects and the FM Mn layer in MBT, establishing common interactions in the two materials classes. It is also found that the FM correlations in (Sb 1− x Mn x ) 2 Te 3 are likely driven by magnetic defects in adjacent quintuple blocks across the van der Waals gap. In addition to providing answers to long‐standing questions about the evolution of FM order in dilute TI, these results also show that the evolution of global magnetic order from AFM to FM in Sb‐substituted MBT is controlled by defect engineering of the intrablock and interblock coupling.

36 MATERIALS SCIENCE↗

DOE OSTI2022

High-Temperature 2D Optical Relaxation Visualizes Enhanced Oxygen Exchange Kinetics at Metal-Mixed Conducting Oxide Interfaces

Solid-state heterointerfaces are of interest for emergent local behavior that is distinct from either bulk parent compound. One technologically relevant example is the case of mixed ionic/electronic conductor (MIEC)–metal interfaces, which play an important role in electrochemistry. Metal–MIEC composite electrodes can demonstrate improved catalytic activity vs single-phase MIECs, improving fuel cell efficiency. Similarly, MIEC surface reaction kinetics are often evaluated using techniques that place metal current collectors in contact with the surface under evaluation, potentially altering the response vs the native surface. Here, techniques enabling direct and local in situ observation of the behavior at and around such heterointerfaces are needed. Here, we develop a spatially resolved optical transmission relaxation (2D-OTR) method providing continuous evaluation of local, high-temperature, controlled atmosphere defect kinetics across a ~1 cm2 sample area simultaneously in a contact-free manner. We apply it to observe the spatial variance of oxygen incorporation and evolution rates at ~525–620 °C, in response to step changes in oxygen partial pressure, on MIEC SrTi 0.65 Fe 0.35 O 3–x films as a function of distance from porous Pt and Au layers. Using this model geometry, we find significant enhancements in kinetics adjacent to the metals that decay over a few millimeter distance. To extract kinetic parameters, we fit the short-term optical data (initial portion of relaxations) with an exponential decay function appropriate for surface-exchange-limited kinetics, yielding apparent surface exchange coefficients (k chem ) with spatial resolution, decreasing with distance from the metal. To understand the kinetic processes governing the complete (long-term) optical relaxations, we performed COMSOL simulations, which demonstrated that a combination of laterally varying k chem and in-plane diffusion controls the observed kinetics over the full time range. Further support for spatially varying kchem comes from demonstrations of changing surface and bulk chemistry vs distance from the metal–MIEC interface, by X-ray photoelectron and optical absorption spectroscopies, respectively. Although microporous Pt and Au are not excellent electrodes in isolation, both metals exert a synergistic effect on the oxygen surface exchange rate in the presence of the mixed conducting film.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Development, Characterization, and Testing of Solid-State Electrolytes for Batteries

Traditional liquid electrolytes used in lithium (Li) metal batteries (LMBs) have severe safety issues, poor power density, as well as thermal and electrochemical instability that prevents their scaling to newer applications, such as electric vehicles. Using sulfide-based solid-state electrolytes (SSEs) is a viable method to address many of the issues that plague LMBs. However, the key issue preventing the expansion of sulfide-based SSEs is an interplay between poor interfacial stability with the electrodes and massive external stack pressure required to maintain electrode-electrolyte contact. The need for extensive pressure requires large system-level (i.e., battery pack used in an electric vehicle) housing that causes a disconnect between performance at a smaller scale and actual application. Secondary prevention to sulfide-based SSE adoption are difficulties in manufacturing, as toxic deterioration occurs when these materials are exposed to humidity, as well as drastic reduction in SSE performance at low temperature. This work hypothesizes that unique interfacial designs of electrodes and the modification of the sulfide-based SSE will enable reduction of necessary external cell pressure, and therefore support the design of practical LMBs. This will be done through collaboration within Idaho National Laboratory (INL), where manufacturing practices will be parameterized to produce low defect, low porosity SSEs with slight modifications. Next, artificial interfaces will be produced on electrodes to observe the conformality and mass transport properties between the modified SSE and pre-treated anode. External pressure on Li-metal cells will also be parameterized to reduce interfacial impedance while a reduction in the pressure will allot reasonable housing design for larger scale applications. Focus on novelty in this work occurs by modifications to the solid-solid interfaces between electrolyte and electrode, done through doping of the electrolyte and production of artificial interfaces on the Li-metal anode. The modifications at these interfaces, in addition to modified external pressure could identify and address the poor interfacial impedance that hinders high performance SSEs. Fundamental understanding on how to reduce the key hindrances of all-solid-state batteries (ASSBs) will support the advancement for larger scale production and performance, of which will be held in perspective for future works. Beyond battery development, the knowledge gained from process control and defect analysis is applicable to other ceramic systems, such as nuclear fuel coatings and high temperature electrolyzers.

25 ENERGY STORAGE↗

DOE OSTI2023

Development, Characterization, and Testing of Solid-State Electrolytes for Batteries

25 ENERGY STORAGE↗

DOE OSTI2022

High Carrier Lifetimes in Epitaxial Germanium-Tin/Al(In)As Heterostructures with Variable Tin Compositions

Group IV-based germanium-tin (Ge1-ySny) compositional materials have recently shown great promise for infrared detection, light emission and ultra-low power transistors. High carrier lifetimes are desirable for enhancing the detection limit and efficiency of photodetectors, low threshold current density in lasers, and low tunneling barrier height by lowering defects and dislocations at the heterointerface of a source and a channel. Here, carrier lifetimes in epitaxial germanium (Ge) and variable tin (Sn) compositional Ge1-ySny materials were experimentally determined on GaAs substrates using the contactless microwave photoconductive decay (u-PCD) technique at an excitation wavelength of 1500 nm. Sharp (2 x 2) reflection high energy electron diffraction patterns and low surface roughness were observed from the surface of the Ge0.97Sn0.03 epilayer. X-ray rocking curves from Ge0.97Sn0.03 and Ge0.94Sn0.06 layers demonstrated the pseudomorphic and lattice-matched growth on AlAs and In0.12Al0.88As buffers, respectively, further substantiated by reciprocal space maps and abrupt heterointerfaces evident from the presence of Pendellosung oscillations. High effective carrier lifetimes of 150 ns to 450 ns were measured for Ge1-ySny epilayers as a function of Sn composition, surface roughness, growth temperature, and layer thickness. The observed increase in the carrier lifetime with an increasing Ge layer thickness and a reducing surface roughness, by incorporating Sn, were explained. The enhancement of the carrier lifetime with an increasing Sn concentration was achieved by controlling the defects with lattice-matched Ge0.94Sn0.06/In0.12Al0.88As heterointerfaces or the pseudomorphic growth of Ge0.94Sn0.06 on GaAs. Therefore, our monolithic integration of variable Sn alloy compositional Ge1-ySny materials with high carrier lifetimes opens avenues to realize electronic and optoelectronic devices.

carrier lifetimes↗