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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Topological Surface and Bulk States in Dirac Semimetal Alpha-Sn Thin Films

Supported by this DOE grant, we made significant advancements in the study and application of topological surface states (TSS) in topological Dirac semimetal (TDS) α-Sn thin films. Our key findings include: (1) the successful growth of TDS α-Sn thin films via sputtering, an industry-friendly technique, on Si and InSb substrates, marking a breakthrough over previous molecular beam epitaxy methods, (2) the demonstration of enhanced damping in adjacent NiFe thin films due to the TSS of α-Sn, (3) the first observation of a strong bilinear magneto-electric resistance (BMER) effect in TDS materials at room temperature, with responses surpassing previous results, (4) the identification of quantum oscillations in α-Sn thin films associated with the TSS, revealing critical quantum transport characteristics such as Berry phase and quantum mobility, (5) the first experimental observation of negative magnetoresistance in α-Sn, and (6) the demonstration of spinorbit torque-driven, field-free magnetization switching in an α-Sn/Ag/CoFeB trilayer, achieving efficiency levels higher than conventional heavy-metal-based structures, highlighting the essential role of TSS in enabling the switching process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Solutions to Droop and the Green Gap by Novel Carrier Injection

Long-wavelength (green, yellow, red) visible light-emitting diodes (LEDs) have historically been inefficient compared to blue light-emitters in the III-nitrides. This is due to many factors, including poor material quality due to the low growth temperatures required for high Incomposition InGaN quantum wells (QWs), and the polar nature of the III-nitride crystal structure. Spontaneous and piezoelectric polarization in the III-nitrides causes enhanced quantum-confined Stark effect (QCSE), which spatially separates electrons and holes and reduces radiative recombination (ie: light output) from the devices. Polarization in the crystal also induces additional potential barriers that electrons and holes must cross over before entering the QWs where they can recombine to emit light. Both of these polarization effects worsen as emission wavelength increases, making blue III-nitride LEDs are the most efficient and red III-nitride LEDs the least efficient. The focus of this project has been solving the latter polarization-related issue through the implementation of V-defects in long wavelength LEDs. V-defects are morphological defects which are commonly observed in c-plane III-nitrides. They are observed as hexagonal pyramid-shaped depressions on the c-plane surface, with six semipolar sidewalls. They typically form at the apex of threading dislocations (TDs) under conditions of kinetically-limited growth and low growth-temperature. They were initially thought to be detrimental to LED performance and much early work focused on eliminating them entirely from III-nitride devices. However, over the past decade work has emerged that indicate that they can improve LED performance by allowing electrons and holes to bypass the polarization-induced barriers present in the c-plane and directly enter the QWs of an LED. This is due to the semipolar nature of the V-defect sidewall: these sidewalls are thin and lack the polarization-induced barriers which prevent carriers easily moving between layers. V-defects have since been determined to be an efficient avenue by which to inject electrons and holes into the c-plane QWs where they can recombine to emit light. Throughout this project we have explored lateral injection through a variety of methods: simulation (Task 2), epitaxial growth of V-defect and non-V-defect LEDs (Tasks 1, 3, 4, 5, 6), and advanced characterization methods (Task 7). All tasks have been completed. A description of each task completed follows from this section.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

Microstructural Topology as a Prescriptor for Quantum Coherence: Towards A Unified Framework for Decoherence in Superconducting Qubits

In superconducting quantum circuits, decoherence improvements are frequently obtained through process interventions that simultaneously modify surface chemistry, microstructural topology, and device geometry, leaving mechanistic attribution structurally underdetermined. Predictive materials engineering requires measurable structural statistics to be separated from geometry-dependent coupling coefficients into independently testable factors. We introduce the concept of classical and quantum microstructure. In that context, we formulate a channel-wise separable framework for decoherence in superconducting transmon qubits in which each loss channel is described by a reduced prescriptor. Here, a channel-specific microstructural state variable is determined independently of device geometry, and a geometry-dependent coupling functional is computable from field solutions without reference to surface chemistry. We derive this product form from a spatially resolved kernel representation and establish a perturbative separability criterion that defines the regime where independent variation of the variables is valid. The framework specifies five prescriptor classes for dominant loss pathways in transmon-class devices. Falsifiability is operationalized through a pre-committed 2x2 experimental protocol in which the variables must satisfy independent ratio checks within propagated uncertainty. A Minimum-Dataset Specification standardizes reporting for cross-laboratory inference. Part I establishes the conceptual and mathematical architecture; coordinated experimental validation is reserved for Part II.

Dravid, Vinayak P. [Northwestern U.]↗
DOE OSTI2024

Structural Distortions and Short‐Range Magnetism in a Honeycomb Iridate Cu 3 ZnIr 2 O 6

Layered honeycomb iridates receive significant attention in the materials chemistry and physics fields due to the relevance of their crystal structures to the Kitaev model of a quantum spin liquid (QSL). In quest of liquid‐like magnetic ground state signatures, first‐generation alkali metal iridates A 2 IrO 3 ≡ A 3 [AIr 2 ]O 6 (A = Li, Na) and second‐generation iridates T 3 [AIr 2 ]O 6 ( T = Cu, Ag, H) are developed. T 3 [AIr 2 ]O 6 is synthesized from A 3 [AIr 2 ]O 6 via metathesis reactions replacing alkali ions located between honeycomb layers. Herein, the next level of chemical and structural complexity is introduced by synthesizing the honeycomb iridate, Cu 3 ZnIr 2 O 6 , in which alkali ions between and within the honeycomb layers are both selectively exchanged with two different transition metals. Analysis of powder X‐Ray diffraction data reveals corrugation of the honeycomb layers in Cu 3 ZnIr 2 O 6 that hinders complete magnetic frustration and results in a spin glass behavior observed from magnetization and specific heat data. Thus, Cu 3 ZnIr 2 O 6 represents yet another model, which broadens understanding of intricate relationships between intralayer distortions and magnetism of prospective Kitaev QSL compounds.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Intermolecular Interactions in Direct Air Capture Materials: Insights from Charge Density Analysis

Direct air capture (DAC) materials enable the removal of CO 2 from the atmosphere, but improving their efficiency requires a detailed understanding of the intermolecular interactions that govern CO 2 sorption and release. Here, we present an experimental electron density study of methylglyoxal-bis(iminoguanidine) (MGBIG), a promising DAC material, using high-resolution X-ray and neutron diffraction data combined with quantum crystallographic analysis. This approach bridges theoretical and experimental data by quantifying electron density distributions and revealing how hydrogen bonds stabilize CO 2 -derived carbonate phases and may influence the desorption behavior. We identify distinct hydrogen-bonding environments in two crystalline carbonate phases: P1, a transient kinetic product, and P3, a thermodynamically stable phase. Multipolar refinement and electrostatic potential and multipole moment calculations precisely map electron density distributions, revealing key hydrogen bonds involved in CO 2 capture. Topological analysis of electron density highlights a cooperative hydrogen-bonding network in the thermodynamically favored P3 phase, where enhanced electron density delocalization and water-mediated interactions contribute to a more stable lattice. Energetic analyses confirm that stronger hydrogen bonding networks enhance the stability of P3 with a binding energy of −607.0 kJ/mol and greater lattice stability (−847.3 kJ/mol) compared to P1 (−302.5 and −571.0 kJ/mol, respectively). Electrostatic potential maps further illustrate polarization patterns that may influence the stability of the binding of CO 2 and release conditions. These findings establish a direct experimental framework for linking electron density distributions to intermolecular interactions in DAC materials, providing a rational design strategy for optimizing sorbents with improved CO 2 capture efficiency and reduced energy demands.

Electron density↗
DOE OSTI2025

Elucidating Quintet-State Dynamics in Singlet Fission Oligomers and Polymers with Tetracene Pendants

To unlock the potential of molecular engineering for practical quantum sensing and computing, it is essential to create and control pure magnetic states in molecular systems. Singlet fission (SF) in organic materials offers a promising approach by generating pairs of triplet excited states from photoexcited singlets. Here, in this work, we investigate SF in a polymer with strategically positioned tetracene pendant groups along a polynorbornene backbone and its oligomeric counterparts, facilitating intrapolymer through-space coupling. Using continuous-wave and pulsed time-resolved electron paramagnetic resonance (EPR) spectroscopy, we elucidate the spin dynamics and identify key intermediates, including the quintet state, that emerge during SF. Our findings reveal that exciton translational motion along the pendant groups enhances the dissociation of triplet pairs, with oligomer length playing a critical role in modulating spin state interconversion and exciton transport. Our results provide key insights into the SF mechanism in polymeric materials and highlight the role of oligomer length in modulating spin state interconversion and exciton transport. This work advances our understanding of SF in polymers, paving the way for their application in quantum information science and energy conversion technologies.

Bindra, Jasleen K. [Argonne National Laboratory (A↗
DOE OSTI2025

Information-entropy-driven generation of material-agnostic datasets for machine-learning interatomic potentials

In contrast to their empirical counterparts, machine-learning interatomic potentials (MLIAPs) promise to deliver near-quantum accuracy over broad regions of configuration space. However, due to their generic functional forms and extreme flexibility, they can catastrophically fail to capture the properties of novel, out-of-sample configurations, making the quality of the training set a determining factor, especially when investigating materials under extreme conditions. We propose a novel automated dataset generation method based on the maximization of the information entropy of the feature distribution, aiming at an extremely broad coverage of the configuration space in a way that is agnostic to the properties of specific target materials. The ability of the dataset to capture unique material properties is demonstrated on a range of unary materials, including elements with the FCC (Al), BCC (W), HCP (Be, Re and Os), graphite (C), and trigonal (Sb, Te) ground states. MLIAPs trained to this dataset are shown to be accurate over a range of application-relevant metrics, as well as extremely robust over very broad swaths of configurations space, even without dataset fine-tuning or hyper-parameter optimization, making the approach extremely attractive to rapidly and autonomously develop general-purpose MLIAPs suitable for simulations in extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Single-Step Nonthermal Plasma Synthesis of Water-Soluble and Near-Infrared-Emitting Si Quantum Dots for Bioimaging Applications

Here, we present a single-step nonthermal plasma method for the synthesis of near-infrared (NIR)-emitting and water-soluble Si quantum dots (QDs) for bioimaging applications. Oxygen gas and water vapor were introduced together with acrylic acid (AA) into the afterglow region of the synthesis plasma leading to the surface functionalization of the upstream synthesized Si QDs. The simultaneous surface oxidation and ligand grafting enabled solubility and colloidal stability of the Si QDs in water, as evidenced by strongly reduced hydrodynamic diameters. Aged Si QDs in water emitted NIR photoluminescence (PL) at around 830 nm. The PL quantum yield of the Si QDs in water increased over time from initially undetectable to ~30% after 8 days. Cell viability tests showed that >70% of 3T3 cells survived for 24 h at a concentration of 200 μg/mL of oxidized AA grafted Si QDs. The water solubility, NIR emission with a high quantum yield, and cell viability make the Si QDs promising for bioimaging applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Impact of quantum well thickness on efficiency loss in InGaN/GaN LEDs: Challenges for thin-well designs

We investigate the impact of quantum well (QW) thickness on efficiency loss in c-plane InGaN/GaN LEDs using a small-signal electroluminescence technique. Multiple mechanisms related to efficiency loss are independently examined, including injection efficiency, carrier density vs current density relationship, phase space filling, quantum-confined Stark effect, and Coulomb enhancement. An optimal QW thickness of around 2.7 nm in these InGaN/GaN LEDs was determined for QWs having constant In composition. Despite improved control of deep-level defects and lower carrier density at a given current density, LEDs with thin QWs still suffer from an imbalance in enhancement effects on the radiative and intrinsic Auger–Meitner recombination coefficients. The imbalance in enhancement effects results in a decline in internal quantum efficiency and radiative efficiency with decreasing QW thickness at low current density in LEDs with QW thicknesses below 2.7 nm. Here, we also investigate how LED modulation bandwidth varies with QW thickness, identifying the key trends and their implications for device performance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Solving the Bernstein-Vazirani problem using Majorana-based topological quantum algorithms

Executing quantum algorithms using Majorana zero modes—a major milestone for the field of topological quantum computing—requires a platform that can be scaled to large quantum registers, can be controlled in real time and space, and a braiding protocol that uses the unique properties of these exotic particles. Here, we demonstrate the first successful simulation of a Majorana-based, fault-tolerant quantum algorithm to solve the Bernstein-Vazirani problem in two-dimensional magnet-superconductor hybrid structures from initialization to read-out of the final many-body state. Utilizing the Majorana zero modes’ topological properties, we introduce an optimized braiding protocol for the algorithm and a scalable architecture for its implementation with an arbitrary number of qubits. We visualize the algorithm protocol in real time and space by computing the non-equilibrium density of states, which is proportional to the time-dependent differential conductance, and the non-equilibrium charge density, which assigns a unique signature to each final state of the algorithm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

A unified realization of electrical quantities from the quantum International System of Units

In the revised International System of Units (SI), the ohm and the volt are realized from the von Klitzing constant and the Josephson constant, and a practical realization of the ampere is possible by applying Ohm’s law directly to the quantum Hall and Josephson effects. As a result, it is possible to create an instrument capable of realizing all three primary electrical units, but the development of such a system remains challenging. Here, in this study, we report a unified realization of the volt, ohm and ampere by integrating a quantum anomalous Hall resistor (QAHR) and a programmable Josephson voltage standard (PJVS) in a single cryostat. Our system has a quantum voltage output that ranges from 0.24 mV to 6.5 mV with combined relative uncertainties down to 3 μV V −1 . The QAHR provides a realization of the ohm at zero magnetic field with uncertainties near 1 μΩ Ω −1 . We use the QAHR to convert a longitudinal current to a quantized Hall voltage and then directly compare that against the PJVS to realize the ampere. We determine currents in the range of 9.33–252 nA, and our lowest uncertainty is 4.3 μA A −1 at 83.9 nA. For other current values, a systematic error that ranges from −10 μA A −1 to −30 μA A −1 is present due to the imperfect isolation of the PJVS microwave bias.

Quantum metrology↗
DOE OSTI2024

Wafer-Scale MgB 2 Superconducting Devices

Progress in superconducting device and detector technologies over the past decade has realized practical applications in quantum computers, detectors for far-infrared telescopes, and optical communications. Superconducting thin-film materials, however, have remained largely unchanged, with aluminum still being the material of choice for superconducting qubits and niobium compounds for high-frequency/high kinetic inductance devices. Magnesium diboride (MgB 2 ), known for its highest transition temperature (T c = 39 K) among metallic superconductors, is a viable material for elevated temperature and higher frequency superconducting devices moving toward THz frequencies. However, difficulty in synthesizing wafer-scale thin films has prevented implementation of MgB 2 devices into the application base of superconducting electronics. Here, we report ultrasmooth (<0.5 nm root-mean-square roughness) and uniform MgB 2 thin (<100 nm) films over 100 mm in diameter and present prototype devices fabricated with these films demonstrating key superconducting properties including an internal quality factor over 10 4 at 4.5 K and high tunable kinetic inductance in the order of tens of pH/sq in a 40 nm thick film. This advancement will enable development of elevated temperature, high-frequency superconducting quantum circuits, and devices.

Boron↗
DOE OSTI2025

An electronic microemulsion phase emerging from a quantum crystal-to-liquid transition

Strongly interacting electronic systems often exhibit a complicated phase diagram that results from the competition between different quantum ground states. One feature of these phase diagrams is the emergence of microemulsion phases, where regions of different phases self-organize across multiple length scales. The experimental characterization of these microemulsions can pose considerable challenges, as the long-range Coulomb interaction microscopically mingles with the competing states. Here we observe the signatures of the microemulsion between an electronic Wigner crystal and an electron liquid in a MoSe 2 monolayer using cryogenic reflectance and magneto-optical spectroscopy. We find that the transition into this microemulsion state is marked by anomalies in exciton reflectance, spin susceptibility and umklapp scattering, establishing it as a distinct phase of electronic matter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Stabilization of magnetic bubbles in [Ni/Co]n multilayers on an oxygen-reconstructed Nb(110) surface via an ultra-thin Cu interlayer

Magnetic thin films hosting topological spin textures, such as magnetic skyrmions, hold high potential for breakthroughs in the field of spintronics, due to good scalability and energy efficiency. Novel computational architectures such as memory-in-logic devices rely on material platforms able to host those topological spin textures. Furthermore, recently proposed designs of novel quantum information technologies are based on heterostructures where topological spin textures are in direct proximity to a superconducting layer. Here, we demonstrate the stabilization of out-of-plane magnetic bubbles in highly ordered [Ni/Co]n multilayers on a Nb(110) single crystal. This is achieved without the need for the removal of the well-known Nb(110)-oxide surface reconstruction, due to the introduction of an ultra-thin Cu interlayer in between the Nb substrate and the magnetic multilayer. The Cu interlayer generates a well-ordered hexagonal surface, which is key for the epitaxial growth of the [Ni/Co]n multilayers hosting the desired out-of-plane anisotropy. The magnetic ground state of the prepared material stacks is directly imaged via spin-polarized low-energy electron microscopy, revealing the presence of magnetic bubble domains with lateral sizes as small as 450 nm.

Dibajeh, Ahmad↗
DOE OSTI2026

Time-domain terahertz emission spectroscopy on van der Waals materials

Time-domain terahertz (THz) emission spectroscopy provides a direct method to probe transient photo-currents by recording the emitted terahertz electric field. Although the basic principles of THz surface emission have been understood for more than 30 years, the constant progress in ultrafast laser science to ever shorter pulses, the development of new materials and enhanced sensitivity promote THz emission spectroscopy as a reliable method to gain insights into charge carrier dynamics with unprecedented precision. It provides a versatile tool to study ultrafast processes, such as plasmon-driven hot carriers, dynamics of Dirac fermions, interfacial charge transfer, coherent phonon emission and quantum beating, to name only a few. However, despite the rapidly growing body of research on van der Waals materials, especially in their low-dimensional limit, THz emission spectroscopy has only been applied to a limited extent in these material systems. In this prospective, we review time-domain THz emission spectroscopy as a complementary approach to probe ultrafast charge carrier dynamics and the material’s nonlinear response. After a description of the experimental method, we report on THz emission spectroscopy of bulk and 2D van der Waals materials with special focus on graphene and transition metal dichalcogenide layers.

2D materials↗
DOE OSTI2024

Anomalous Hall Crystals in Rhombohedral Multilayer Graphene. I. Interaction-Driven Chern Bands and Fractional Quantum Hall States at Zero Magnetic Field

Recent experiments on rhombohedral pentalayer graphene with a substrate-induced moiré potential have identified both Chern insulators and fractional quantum Hall states at zero magnetic field. Surprisingly, these states are observed in strong displacement fields where the effects of the moiré lattice are weak, and seem to be readily accessed without fine-tuning. To address these experimental puzzles, we study a model of interacting electrons in this geometry. Within self-consistent Hartree-Fock (SCHF) calculations, we find an isolated Chern band with small bandwidth and good quantum geometry. Exact diagonalization and density-matrix renormalization group calculations both confirm the band hosts fractional quantum Hall states without a magnetic field. Remarkably, the Chern band is stable at a wide range of angles, at four through six rhombohedral layers, at varying rhombohedral hopping parameters, and—most strikingly—survives in SCHF calculations when the moiré potential vanishes. In this limit, the state spontaneously breaks time-reversal and translation symmetry simultaneously, giving a topological crystalline state that we term the “anomalous Hall crystal.” We argue this is a general mechanism to create stable Chern bands in rhombohedral multilayer graphene, opening the door to studying the interplay between electronic topology, fractionalization, and spontaneous translation symmetry breaking.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantum Monte Carlo and Density Functional Theory Study of Strain and Magnetism in 2D 1T-VSe 2 with Charge Density Wave States

Two-dimensional (2D) 1T-VSe 2 has prompted significant interest due to the discrepancies regarding alleged ferromagnetism (FM) at room temperature, charge density wave (CDW) states, and the interplay between the two. We employed a combined Diffusion Monte Carlo (DMC) and density functional theory (DFT) approach to accurately investigate the magnetic properties, CDW states, and their responses to strain in monolayer 1T-VSe 2 . Our calculations show the delicate competition between various phases, revealing critical insights into the relationship between their energetic and structural properties. Here, we performed classical Monte Carlo simulations informed by our DMC and DFT results and found the magnetic transition temperature (T c ) of the undistorted (non-CDW) FM phase to be 228 K and the distorted (CDW) phase to be 68 K. Additionally, we studied the response of biaxial strain on the energetic stability and magnetic properties of various phases of 2D 1T-VSe 2 and found that small amounts of strain can increase the T c , suggesting a promising route for engineering and enhancing magnetic behavior. Finally, we synthesized 1T-VSe 2 and performed Raman spectroscopy measurements, which were in close agreement with our calculated results, validating our computational approach. Our work emphasizes the role of highly accurate DMC methods in advancing the understanding of monolayer 1T-VSe 2 and provides a robust framework for future studies of 2D magnetic materials.

2D magnets↗