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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Needle-Like Ferroelastic Domains in Individual Ferroelectric Nanoparticles

Superior structural, physical and electronic properties make ferroelectric nanocrystals essential in enabling a range of next-generation devices. Ferroelectric responses are determined by crystal structure and domain morphology. The ability to reversibly displace, create and annihilate elastic domains is critical to device applications. Whereas electric-field control has been demonstrated for ferroelectric 180° surface domain walls and vortices, similar control of ferroelastic domains and domain boundaries within individual nanocrystals remains challenging. Using controlled external compressive and tensile axial stress, deterministic and reversible control of highly mobile ferroelastic domains and axial polarization in three dimensions is demonstrated in this study. While many studies exist on ferroelastic domains in thin films and bulk, little is known about ferroelastic interactions at the single nanoparticle level, especially involving domain boundaries. Through combining Bragg coherent X-ray diffractive imaging and Landau theory, strain gradients in individual BaTiO3 nanocrystals are shown to stabilize needle-like ferroelastic twin domains. These domains are highly labile under applied axial stress, producing a locally enhanced electric polarization mediated by a ferroelectric phase transition. The efficacy of Bragg coherent X-ray diffractive imaging in studying in operando domains in three-dimensions is demonstrated, while synergy with theory provides a paradigm for domain boundary engineering and potential for nanoscale functional devices.

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 OSTI2024

Properties of Nb x Ti (1–x) N thin films deposited on 300 mm silicon wafers for upscaling superconducting digital circuits

Scaling superconducting digital circuits requires fundamental changes in the current material set and fabrication process. The transition to 300 mm wafers and the implementation of advanced lithography are instrumental in facilitating mature CMOS processes, ensuring uniformity, and optimizing the yield. Here, this study explores the properties of Nb x Ti (1–x) N films fabricated by magnetron DC sputtering on 300 mm Si wafers. As a promising alternative to traditional Nb in device manufacturing, Nb x Ti (1–x) N offers numerous advantages, including enhanced stability and scalability to smaller dimensions, in both processing and design. As a ternary material, Nb x Ti (1–x) N allows engineering material parameters by changing deposition conditions. The engineered properties can be used to modulate device parameters through the stack and mitigate failure modes. We report characterization of Nb x Ti (1–x) N films at less than 2% thickness variability, 2.4% T c variability and 3% composition variability. Film resistivity (140–375 Ωcm) shows a strong correlation with the film oxygen content, while the critical temperature T c (4.6 K–14.1 K) is strongly affected by film stoichiometry and its microstructure has only a moderate effect on modifying T c . Our results offer insights about the interplay between film stoichiometry, film microstructure and critical temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Grain engineering for efficient near-infrared perovskite light-emitting diodes

Metal halide perovskites show promise for next-generation light-emitting diodes, particularly in the near-infrared range, where they outperform organic and quantum-dot counterparts. However, they still fall short of costly III-V semiconductor devices, which achieve external quantum efficiencies above 30% with high brightness. Among several factors, controlling grain growth and nanoscale morphology is crucial for further enhancing device performance. This study presents a grain engineering methodology that combines solvent engineering and heterostructure construction to improve light outcoupling efficiency and defect passivation. Solvent engineering enables precise control over grain size and distribution, increasing light outcoupling to ~40%. Constructing 2D/3D heterostructures with a conjugated cation reduces defect densities and accelerates radiative recombination. The resulting near-infrared perovskite light-emitting diodes achieve a peak external quantum efficiency of 31.4% and demonstrate a maximum brightness of 929 W sr -1 m -2 . These findings indicate that perovskite light-emitting diodes have potential as cost-effective, high-performance near-infrared light sources for practical applications.

42 ENGINEERING↗
DOE OSTI2021

Foundry-compatible high-resolution patterning of vertically phase-separated semiconducting films for ultraflexible organic electronics

Solution processability of polymer semiconductors becomes an unfavorable factor during the fabrication of pixelated films since the underlying layer is vulnerable to subsequent solvent exposure. A foundry-compatible patterning process must meet requirements including high-throughput and high-resolution patternability, broad generality, ambient processability, environmentally benign solvents, and, minimal device performance degradation. However, known methodologies can only meet very few of these requirements. Here, a facile photolithographic approach is demonstrated for foundry-compatible high-resolution patterning of known p- and n-type semiconducting polymers. This process involves crosslinking a vertically phase-separated blend of the semiconducting polymer and a UV photocurable additive, and enables ambient processable photopatterning at resolutions as high as 0.5 μm in only three steps with environmentally benign solvents. The patterned semiconducting films can be integrated into thin-film transistors having excellent transport characteristics, low off-currents, and high thermal (up to 175 °C) and chemical (24 h immersion in chloroform) stability. Moreover, these patterned organic structures can also be integrated on 1.5 μm-thick parylene substrates to yield highly flexible (1 mm radius) and mechanically robust (5,000 bending cycles) thin-film transistors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ligand assisted growth of perovskite single crystals with low defect density

A low defect density in metal halide perovskite single crystals is critical to achieve high performance optoelectronic devices. Here we show the reduction of defect density in perovskite single crystals grown by a ligand-assisted solution process with 3-(decyldimethylammonio)-propane-sulfonate inner salt (DPSI) as an additive. DPSI ligands anchoring with lead ions on perovskite crystal surfaces not only suppress nucleation in solution, but also regulate the addition of proper ions to the growing surface, which greatly enhances the crystal quality. The grown CH 3 NH 3 PbI 3 crystals show better crystallinity and a 23-fold smaller trap density of 7 × 10 10 cm -3 than the optimized control crystals. The enhanced material properties result in significantly suppressed ion migration and superior X-ray detection sensitivity of CH 3 NH 3 PbI 3 detectors of (2.6 ± 0.4) × 10 6 µC Gy -1 air cm -2 for 60 kVp X-ray and the lowest detectable dose rate reaches (5.0 ± 0.7) nGy s -1 , which enables reduced radiation dose to patients in medical X-ray diagnostics.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Control of polymorphism during epitaxial growth of hyperferroelectric candidate LiZnSb on GaSb (111)B

A major challenge for ferroelectric devices is the depolarization field, which competes with and often destroys long-range polar order in the limit of ultrathin films. Recent theoretical predictions suggest a new class of materials, termed hyperferroelectics, that should be robust against the depolarization field and enable ferroelectricity down to the monolayer limit. Here, the authors demonstrate the epitaxial growth of hexagonal LiZnSb, one of the hyperferroelectric candidate materials, by molecular-beam epitaxy on GaSb (111)B substrates. Due to the high volatility of all three atomic species, they find that LiZnSb can be grown in an adsorption-controlled window, using an excess zinc flux. Within this window, the desired polar hexagonal phase is stabilized with respect to a competing cubic polymorph, as revealed by x-ray diffraction and transmission electron microscopy measurements. First-principles calculations show that for moderate amounts of epitaxial strain and moderate concentrations of Li vacancies, the cubic LiZnSb phase is lower in formation energy than the hexagonal phase, but only by a few millielectronvolts per formula unit. Therefore, they suggest that kinetics plays a role in stabilizing the desired hexagonal phase at low temperatures. Their results provide a path toward experimentally demonstrating ferroelectricity and hyperferroelectricity in a new class of ternary intermetallic compounds.

42 ENGINEERING↗
DOE OSTI2024

TokaMaker: An open-source time-dependent Grad-Shafranov tool for the design and modeling of axisymmetric fusion devices

Here, in this paper, we present a new static and time-dependent MagnetoHydroDynamic (MHD) equilibrium code, TokaMaker, for axisymmetric configurations of magnetized plasmas, based on the well-known Grad-Shafranov equation. This code utilizes finite element methods on an unstructured triangular grid to enable capturing accurate machine geometry and simple mesh generation from engineering-like descriptions of present and future devices. The new code is designed for ease of use without sacrificing capability and speed through a combination of Python, Fortran, and C/C++ components. A detailed description of the numerical methods of the code, including a novel formulation of the boundary conditions for free-boundary equilibria, and validation of the implementation of those methods using both analytic test cases and cross-code validation is shown. Results show expected convergence across tested polynomial degree for analytic and cross-code test cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

In-plane quasi-single-domain BaTiO 3 via interfacial symmetry engineering

The control of the in-plane domain evolution in ferroelectric thin films is not only critical to understanding ferroelectric phenomena but also to enabling functional device fabrication. However, in-plane polarized ferroelectric thin films typically exhibit complicated multi-domain states, not desirable for optoelectronic device performance. Here we report a strategy combining interfacial symmetry engineering and anisotropic strain to design single-domain, in-plane polarized ferroelectric BaTiO 3 thin films. Theoretical calculations predict the key role of the BaTiO 3 /PrScO 3 (110) O substrate interfacial environment, where anisotropic strain, monoclinic distortions, and interfacial electrostatic potential stabilize a single-variant spontaneous polarization. A combination of scanning transmission electron microscopy, piezoresponse force microscopy, ferroelectric hysteresis loop measurements, and second harmonic generation measurements directly reveals the stabilization of the in-plane quasi-single-domain polarization state. This work offers design principles for engineering in-plane domains of ferroelectric oxide thin films, which is a prerequisite for high performance optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Sulfurization Engineering of One–Step Low–Temperature MoS 2 and WS 2 Thin Films for Memristor Device Applications

2D materials have been of considerable interest as new materials for device applications. Non-volatile resistive switching applications of MoS 2 and WS 2 have been previously demonstrated; however, these applications are dramatically limited by high temperatures and extended times needed for the large-area synthesis of 2D materials on crystalline substrates. The experimental results demonstrate a one-step sulfurization method to synthesize MoS 2 and WS 2 at 550 °C in 15 min on sapphire wafers. Furthermore, a large area transfer of the synthesized thin films to SiO 2 /Si substrates is achieved. Following this, MoS 2 and WS 2 memristors are fabricated that exhibit stable non-volatile switching and a satisfactory large on/off current ratio (10 3 –10 5 ) with good uniformity. Tuning the sulfurization parameters (temperature and metal precursor thickness) is found to be a straightforward and effective strategy to improve the performance of the memristors. Furthermore, the demonstration of large-scale MoS 2 and WS 2 memristors with a one-step low-temperature sulfurization method with simple strategy to tuning can lead to potential applications such as flexible memory and neuromorphic computing.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Open‐Air Combustion Synthesis with Rapid Plasma Processing of Large‐Area Transparent Conducting Oxides

A vacuum-free, high-throughput synthesis of indium tin oxide (ITO) via Combustion Oxidation with Rapid Plasma Processing (CORP) utilizes a solution-based exothermic combustion reaction to generate the oxide with tunable control of either amorphous or crystalline phases. A subsequent open-air, forming gas plasma treatment is used to introduce oxygen vacancies and promote crystallization. Here, the evolution of the oxide structure is elucidated by extended X-ray absorption spectroscopy fine structure analysis. Using CORP, fabrication of 300 cm 2 of ITO possessing a champion sheet resistance of 38 Ω sq. −1 , visible transmission of 89%, conductivity stability for over 250 days, roughness < 2nm, and Haacke figure of merit (%T 550nm 10 /R s ) of 0.012 Ω −1 is achieved. Cost modeling of CORP demonstrates up to a 67% reduction in price for TCOs using fully continuous, in-line unit operations compared with vacuum sputtering. The work shows a path toward a low-cost, vacuum-free manufacturing method for TCOs at commercial scales.

42 ENGINEERING↗
DOE OSTI2020

The effects of mixture preburning on detonation wave propagation

Pressure gain combustion in the form of continuous detonations can provide a significant increase in the efficiency of a variety of propulsion and energy conversion devices. In this regard, rotating detonation engines (RDEs) that utilize an azimuthally-moving detonation wave in annular systems are increasingly seen as a viable approach to realizing pressure gain combustion. However, practical RDEs that employ non- premixed fuel and oxidizer injection need to minimize losses through a number of mechanisms, including turbulence-induced shock-front variations, incomplete fuel-air mixing, and premature deflagration. In this study, a canonical stratified detonation configuration is used to understand the impact of preburning on detonation efficiency. It was found that heat release ahead of the detonation wave leads to weaker shock fronts, delayed combustion of partially-oxidized fuel-air mixture, and non-compact heat release. Furthermore, large variations in wave speeds were observed, which is consistent with wave behavior in full-scale RDEs. Peak pressures in the compression region or near triple points were considerably lower than the theoretically-predicted values for ideal detonations. Analysis of the detonation structure indicates that this deflagration process is parasitic in nature, reducing the detonation efficiency but also leading to heat release far behind the wave that cannot directly strengthen the shock wave. As a result, this parasitic combustion leads to commensal combustion (heat release far downstream of the wave), indicating that it is the root cause of combustion efficiency losses.

42 ENGINEERING↗
DOE OSTI2026

Measuring pH Changes Inside a Bipolar Membrane Junction

Here, the local pH environment within bipolar membrane (BPM) junctions is complex and not well understood, yet it is important to control for advancing the performance of BPM-based electrochemical systems. We report a voltammetric strategy using an ultrathin Ni mesh pH probe to spatially resolve pH changes in the BPM junction during model BPM electrolyzer operation. Under reverse bias, we observe depletion of OH – at the anion-exchange layer (AEL) interface, with a degree diminishing with increasing distance from the AEL. These gradients correlate with current-dependent water dissociation (WD) and are modulated by the electric field and the surface charge state of the catalyst. By correlating spatial pH profiles with the surface-charging behavior of WD catalysts, we explore a mechanism of catalyst-mediated H + and OH – transfer facilitated by hydrogen-bonding networks. These findings highlight the role of local chemistry and electrostatics in BPM performance and offer new methods to probe and engineer catalytic junctions in electrochemical energy devices.

Hou, Shujin [University of California, Berkeley, C↗
DOE OSTI2026

An end-to-end workflow for executing a classically bootstrapped variational quantum algorithm on an academic quantum computer

Academic quantum computing platforms often face unique challenges in executing quantum workloads due to fragmented software environments and limited engineering support. Unlike commercial ecosystems, academic devices typically evolve without full-stack integration in mind, making it difficult to run complex applications—such as variational quantum algorithms (VQA)—reliably and efficiently. Issues such as incompatible software layers and lack of automated job management significantly increase the overhead of theory-experiment collaboration. To address these challenges, we develop a modular, end-to-end workflow that decouples application-layer code from low-level hardware control, automates circuit submission and result collection, and supports fine-grained circuit-level job scheduling and recovery. The architecture employs a dual-end application programming interface (API) design, enabling robust operation across unstable or resource-constrained hardware backends. For practical use, the framework is lightweight and user-friendly, allowing rapid prototyping of full-stack workflows using basic Python tools. We validate this workflow on a high-fidelity trapped-ion quantum computer by demonstrating a variational quantum eigensolver (VQE) experiment with a classically bootstrapped ansatz initialization technique. The system successfully executed over 60,000 circuits across multiple molecular test cases with minimal human intervention, highlighting the framework’s effectiveness in enabling reproducible, resilient quantum experimentation in academic settings.

Clifford↗
DOE OSTI2023

Probing single-chain conformation and its impact on the optoelectronic properties of donor–accepter conjugated polymers

The chain conformation of donor–acceptor conjugated polymers (D–A CPs) is critical to their optical and electronic properties. However, probing the conformation of D–A CPs (e.g., persistence length and contour length) at a single-chain level is challenging due to the formation of aggregates in dilute solution, even in a good solvent. In this work, we studied the chain conformation and corresponding optical spectra for high-performance D–A CPs in the single-chain state by multimodal variable-temperature scattering and spectroscopy techniques, as well as by molecular dynamics simulations. Here we found a critical role of the side-chain length and branch point in the persistence length and optical absorption due to steric effects. Hence, it is important to consider both the chain rigidity and coplanarity of the polymer backbone to achieve desirable optoelectronic properties. Our findings bridge the fundamental knowledge gaps to design new CPs with desired optoelectronic properties via molecular engineering for next-generation electronic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗