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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Humidity Disrupts Structural and Chiroptical Properties of Chiral 2D Perovskites

Chiral two-dimensional (2D) hybrid organic–inorganic metal halide perovskite semiconductors have emerged as an exceptional material platform with many design opportunities for spintronic applications. However, a comprehensive understanding of changes to the crystal structure and chiroptical properties upon exposure to atmospheric humidity has not been established. We demonstrate phase degradation to the 1D (MBA)PbI 3 (MBA = methylbenzylammonium) and the hypothetical (MBA) 3 PbI 5 ·H 2 O hydrate phases, accompanied by a reduction and disappearance of the chiroptical response. Firstprinciple simulations show that water molecules preferentially locate at the interface between the organic cations and the inorganic framework, thereby disrupting the hydrogen bonding, impacting both the structural chirality and stability of the material. These findings provide critical insights into phase degradation mechanisms and their impact on chiroptical activity in chiral 2D perovskites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Tunable atomically enhanced moiré Berry curvatures in twisted triple bilayer graphene

We report a twisted triple bilayer graphene platform consisting of three units of Bernal bilayer graphene consecutively twisted at 1.49° and 1.68°. We demonstrate the atomic reconstruction between the two competing moiré superlattices strongly enhances the Berry curvature of each moiré band insulator state, characterized by measured strong nonlocal valley Hall effect that sensitively depends on the intermoiré competition strength, tunable by manipulating the out-of-plane carrier distribution. Our study sheds light on the microscopic mechanism of atomic and electronic reconstruction in twisted multilayer systems, by systematically investigating transport signatures of moiré Berry curvature and its enhancement from moiré-of-moiré lattice reconstruction. In conclusion, we show that the reconstructed electronic band can be versatilely tuned by electrostatics, providing an approach toward engineering the band structure and its topology for a quantum material platform with designer electrical and optical properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Theory-guided Design of Refractory MPEAs for High-Temperature, Harsh-Service Conditions

Focusing on novel materials for harsh-service environments (oxidation, corrosion, and load), durability, higher operational temperature, and direct impact on power-generation technology, the goal was, using a quantitative theory-guided design approach integrated with high-throughput synthesis and characterization for validation, to accelerate by 50% the development of high temperature, refractory-based multi-principal element alloys (MPEAs) materials platforms (with co-designed oxidation-resistant, self-healing coatings) that demonstrate phase-stable operation with desired properties at 10-20% higher temperatures in oxidizing environments over state-ofthe- art systems (like Ni-stainless steels, i.e., Haynes 282 – used in critical gas turbine applications, and refractory TZM, i.e., molybdenum-rich Mo99.4-Ti0.5-Zr0.08-C0.02 in wt%). Notably, refractory MPEAs may achieve higher operational temperatures with superior creep strength and offer 50-100% larger thermal conductivity (140-170 W/m-K) than Ni-based systems, potentially eliminating active cooling, reducing system weight, complexity, and cost. Achieving this goal addresses DOE material challenges in energy generation and efficiency (higher-temperature operation), reduced lifecycle energy (waste-heat recovery), and accelerating materials development in support of AMO’s Strategic Plan and QTR goals. DOE’s Advanced Manufacturing Office (AMO) goal of reducing industrial energy intensity and GHG emissions is addressed by development of coated refractory MPEAs exhibiting 20%+ higher operational temperature (direct increase of Carnot efficiency), higher melting temperatures (better phase stability), superior creep strength (better lifetime with creep rate lower by factor of 10), larger (50-100%) thermal conductivity (improved cooling without active cooling), reduced complexity (single-phase alloys), self-healing coating (reliable oxidation-resistance) and cost.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Detecting axion dynamics on the surface of magnetic topological insulators

Axions, initially proposed to solve the strong CP problem, have recently gained attention in condensed matter physics, particularly in topological insulators. However, detecting axion dynamics has proven challenging, with no experimental confirmations to date. In this paper, we identify the surface of magnetic topological insulators as an ideal platform for observing axion dynamics. The vanishing bulk gap at the surface allows for order O(1) variations in the axion field, making the detection of axionlike phenomena more feasible. In contrast, these phenomena are strongly suppressed in the bulk due to the small magnetic exchange gap. We investigate two-photon decay as a signature of axion dynamics and calculate the branching ratio using a perturbative approach. Our findings reveal that the photon flux emitted from the surface is in plane and orders of magnitude larger than that from the bulk, making it detectable with modern microwave technology. We also discuss potential material platforms for detecting axion two-photon decay and strategies to enhance the signal-to-noise ratio.

Gao, Zhi-Qiang↗
DOE OSTI2026

PET waste- and bio-derived imine vitrimers for shape-memory, intrinsic flame-retardant, and recyclable carbon fiber composites

Developing circular multifunctional vitrimers and carbon fiber–reinforced polymers (CFRPs) that are simultaneously recyclable, mechanically robust, and intrinsically flame retardant remains a major challenge. Here, in this study, we report multifunctional vitrimers and their carbon fiber–reinforced vitrimer (CFRV) composites, where the vitrimer design integrates closed-loop recyclability, enhanced interfacial adhesion, and intrinsic flame retardancy within a single materials platform. The vitrimer matrix is synthesized from post-consumer polyethylene terephthalate (PET) waste and a vanillin-derived phosphorus-containing crosslinker, forming an imine-based network. The resulting vitrimer resin exhibits high tensile strength, thermal healability, repeated reprocessability, programmable shape memory, and rapid chemical depolymerization under mild conditions. Amine-functionalized carbon fibers significantly improve fiber–matrix interfacial bonding, yielding CFRVs with tensile strengths up to 789 MPa and complete recovery of structurally intact fibers after chemical recycling. The phosphorus-rich aromatic network further imparts intrinsic flame retardancy, enabling self-extinguishing behavior without external additives. This work advances a materials design paradigm for next-generation multifunctional, sustainable vitrimers and CFRVs, while simultaneously addressing the recycling challenges associated with both plastic and CFRP waste.

Bio-derived crosslinker↗
DOE OSTI2025

Discovery of a layered multiferroic compound Cu 1-x Mn 1+y SiTe 3 with strong magnetoelectric coupling

Multiferroic materials host both ferroelectricity and magnetism, offering potential for magnetic memory and spin transistor applications. Here, we report a multiferroic chalcogenide semiconductor Cu 1-x Mn 1+y SiTe 3 (0.04 ≤ x ≤ 0.26; 0.03 ≤ y ≤ 0.15), which crystallizes in a polar monoclinic structure (Pm space group). It exhibits a canted antiferromagnetic state below 35 kelvin, with magnetic hysteresis and remanent magnetization under 15 kelvin. We demonstrate multiferroicity and strong magnetoelectric coupling through magnetodielectric and magnetocurrent measurements. At 10 kelvin, the magnetically induced electric polarization reaches ~0.8 microcoulombs per square centimeter, comparable to the highest value in oxide multiferroics. We also observe possible room-temperature ferroelectricity. Given that multiferroicity is very rare among transition metal chalcogenides, our finding sets up a unique materials platform for designing multiferroic chalcogenides.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Anisotropic 2D excitons unveiled in organic-inorganic quantum wells

Here we report that two-dimensional (2D) excitons arise from electron-hole confinement along one spatial dimension. Such excitations are often described in terms of Frenkel or Wannier limits according to the degree of exciton spatial localization and the surrounding dielectric environment. In hybrid material systems, such as the 2D perovskites, the complex underlying interactions lead to excitons of an intermediate nature, whose description lies somewhere between the two limits, and a better physical description is needed. Here, we explore the photophysics of a tuneable materials platform where covalently bonded metal-chalcogenide layers are spaced by organic ligands that provide confinement barriers for charge carriers in the inorganic layer. We consider self-assembled, layered bulk silver benzeneselenolate, [AgSePh] ∞ , and use a combination of transient absorption spectroscopy and ab initio GW plus Bethe-Salpeter equation calculations. We demonstrate that in this non-polar dielectric environment, strongly anisotropic excitons dominate the optical transitions of [AgSePh] ∞ . We find that the transient absorption measurements at room temperature can be understood in terms of low-lying excitons confined to the AgSe planes with in-plane anisotropy, featuring anisotropic absorption and emission. Finally, we present a pathway to control the exciton behaviour by changing the chalcogen in the material lattice. Our studies unveil unexpected excitonic anisotropies in an unexplored class of tuneable, yet air-stable, hybrid quantum wells, offering design principles for the engineering of an ordered, yet complex dielectric environment and its effect on the excitonic phenomena in such emerging materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Topology Hierarchy of Transition Metal Dichalcogenides Built from Quantum Spin Hall Layers

The evolution of the physical properties of 2D material from monolayer limit to the bulk reveals unique consequences from dimension confinement and provides a distinct tuning knob for applications. Monolayer 1T'-phase transition metal dichalcogenides (1T'-TMDs) with ubiquitous quantum spin Hall (QSH) states are ideal 2D building blocks of various 3D topological phases. However, the stacking geometry has been previously limited to the bulk 1T'-WTe 2 type. Here, the novel 2M-TMDs consisting of translationally stacked 1T'-monolayers are introduced as promising material platforms with tunable inverted bandgaps and interlayer coupling. By performing advanced polarization-dependent angle-resolved photoemission spectroscopy as well as first-principles calculations on the electronic structure of 2M-TMDs, a topology hierarchy is revealed: 2M-WSe 2 , MoS 2 , and MoSe 2 are weak topological insulators (WTIs), whereas 2M-WS 2 is a strong topological insulator (STI). Further demonstration of topological phase transitions by tunning interlayer distance indicates that band inversion amplitude and interlayer coupling jointly determine different topological states in 2M-TMDs. Finally, it is proposed that 2M-TMDs are parent compounds of various exotic phases including topological superconductors and promise great application potentials in quantum electronics due to their flexibility in patterning with 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Superconductivity in pressurized trilayer La 4 Ni 3 O 10-$δ$ single crystals

In this study, the pursuit of discovering new high-temperature superconductors that diverge from the copper-based model has profound implications for explaining mechanisms behind superconductivity and may also enable new applications. Here our investigation shows that the application of pressure effectively suppresses the spin–charge order in trilayer nickelate La 4 Ni 3 O 10-δ single crystals, leading to the emergence of superconductivity with a maximum critical temperature (T c ) of around 30 K at 69.0 GPa. The d.c. susceptibility measurements confirm a substantial diamagnetic response below T c , indicating the presence of bulk superconductivity with a volume fraction exceeding 80%. In the normal state, we observe a strange metal behaviour, characterized by a linear temperature-dependent resistance extending up to 300 K. Furthermore, the layer-dependent superconductivity observed hints at a unique interlayer coupling mechanism specific to nickelates, setting them apart from cuprates in this regard. Our findings provide crucial insights into the fundamental mechanisms underpinning superconductivity, while also introducing a new material platform to explore the intricate interplay between the spin–charge order, flat band structures, interlayer coupling, strange metal behaviour and high-temperature superconductivity.

36 MATERIALS SCIENCE↗
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 OSTI2024

Nature of charge density wave in kagome metal ScV6Sn6

Abstract Recently, kagome lattice materials have emerged as a new model material platform for discovering and engineering novel quantum phases of matter. In this work, we elucidate the driving mechanism of the $$\sqrt{{{3}}}$$ 3 × $$\sqrt{{{3}}}$$ 3 charge order in a newly discovered kagome metal ScV 6 Sn 6 . Through multimodal investigations combining angle-resolved photoemission spectroscopy, phonon dispersion calculations, and phase diagram study, we identify the central role of unstable planar Sn and Sc phonon modes, while the electronic instability and van Hove singularities originating from the V kagome lattice have a marginal influence. Our results highlight that the $$\sqrt{{{3}}}$$ 3 × $$\sqrt{{{3}}}$$ 3 charge order in ScV 6 Sn 6 is fundamentally distinguished from the electronically driven 2 × 2 charge order in the canonical kagome system AV 3 Sb 5 , uncovering a new mechanism to induce symmetry-breaking phase transition in kagome lattice materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electrical Detection of Spin-Hall-Induced Auto-oscillations in Lithium Aluminate Ferrite Thin Films

Ferrimagnetic insulators with ultralow damping are of great interest for their potential applications in energy-efficient computing devices. Here, we report the direct electrical detection of magnetic auto-oscillations in unpatterned ultralow damping ferrimagnetic insulator epitaxial Li 0.5 Al 0.5 Fe 2 O 4 thin films, driven by a current in a proximal Pt nanowire. Auto-oscillations occur for only one current polarity, consistent with the spin-Hall effect inducing the oscillation state. Micromagnetic modeling shows good agreement with the experimental frequency and field dispersions, showing only one dominant oscillation mode, in contrast to the multiple modes typically observed in transition-metal nanowire-type spin-Hall nanooscillators. This study illustrates a new material system for neuromorphic computing and magnonics, a simple material platform with the direct-current generation of high-frequency (~10 GHz) signals and their electrical detection.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Non-volatile electric control of antiferromagnetic states on nanosecond timescales

Electrical manipulation of antiferromagnetic (AFM) states, a cornerstone of AFM spintronics, is a great challenge, requiring novel material platforms. Here we report the full control over AFM states by voltage pulses in the insulating Co 3 O 4 spinel well below its Néel temperature. We show that the strong linear magnetoelectric effect is fully governed by the orientation of the Néel vector. As a unique feature of Co 3 O 4 , the magnetoelectric energy can easily overcome the weak magnetocrystalline anisotropy, thus, the N´eel vector can be manipulated on demand, either rotated smoothly or reversed suddenly, by combined electric and magnetic fields. We achieve the non-volatile switching within a few tens of nanoseconds between time-reversed AFM states in macroscopic volumes by voltage pulses. These observations render quasi-cubic antiferromagnets, like Co 3 O 4 , an ideal platform for the ultrafast (pico- to nanosecond) manipulation of microscopic AFM domains and may pave the way for the realization of AFM spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Adaptive four-level modeling of laser cooling of solids

Laser cooling of rare-earth doped solids has been demonstrated across a wide range of material platforms, inspiring the development of simple phenomenological models such as the four-level model to elucidate the universal properties of laser cooling under various operating conditions. However, these models usually require the input of full absorption spectra that must be provided experimentally or by additional complicated atomic modeling. In this Letter, we propose that a four-level model, when extended to admit effective energy levels adaptive to the pumping photon energy, can accurately predict the cooling efficiency as a function of temperature and pumping frequency using only few inputs such as the absorption coefficient measured at a single frequency and temperature. Our model exploits the quasi-equilibrium properties of the excitation of rare-earth ions for the determination of the effective four energy levels. The model is validated against published experimental results for a span of materials including ytterbium/thulium-doped glass and crystals. With the verified model, we derive explicit expressions for the optimal frequency and the operating bandwidth of pumping lasers. Our model significantly simplifies the modeling process of laser cooling and is expected to stimulate further development of optical refrigeration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Sol-gel processing of a covalent organic framework for the generation of hierarchically porous monolithic adsorbents

Covalent organic frameworks (COFs) have emerged as a versatile material platform for such applications as chemical separations, chemical reaction engineering, and energy storage. Their inherently low mechanical stability, however, frequently renders existing methods of pelletization ineffective, contributing to pore collapse, pore blockage, or insufficient densification of crystallites. Here, we present a process for the shaping and densifying of COFs into robust centimeter-scale porous monoliths without the need for templates, additives, or binders. This process minimizes mechanical damage from shear-induced plastic deformation and further provides a network of interparticle mesopores that we exploit in accessing analyte capacities above those achievable from the intrinsic COF structure. Using a lattice-gas model, we accurately capture the monolithic structure across the mesoporous range and tie pore architecture to performance in both gas-storage and -separation applications. Collectively, these results represent a substantial step in the practical applicability of COFs and other mechanically weak porous materials.

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

Peptoid-Based Nanosheets Exhibiting Broad Antiviral Activity Against Enveloped RNA Viruses

Enveloped RNA viruses, such as Influenza A (H1N1) and Sindbis virus, pose persistent global health threats due to their high mutation rates, efficient transmission, and frequent drug resistance. By mimicking host cell membrane receptors, multivalent virus inhibitors can block viral attachment, making them promising broad-spectrum antiviral agents. However, most of existing antivirals are often limited by strain specificity, short-lived efficacy, and toxicity. Here, we introduce a broad-spectrum antiviral platform based on highly tunable and biocompatible two-dimensional nanomembranes (2DNMs) self-assembled from amphiphilic peptoids, operating via a non-genomic, mutation-insensitive mechanism. By varying peptoid sequence, we design and synthesize over twenty different 2DNMs with various surface charge and high density of viral-attachment ligands (VALs). The self-assembled architecture of these stable 2DNMs provides cooperative noncovalent multivalent binding to virus particles that result in effective inhibition of viral infection. Screening of variants identified three leads that potently suppressed Influenza A (H1N1) and Sindbis virus infection across median tissue culture infectious dose (TCID50), plaque, RT–qPCR, and immunofluorescence assays, while maintaining >90% cell viability. These nanosheets significantly reduced infectious titers, viral RNA replication, and intracellular viral protein expression, indicating inhibition at early stages of viral entry and propagation. The sequence programmability, chemical robustness, and mutation-insensitive antiviral activity distinguish 2DNMs from traditional antivirals and positions them as a versatile materials platform for antiviral coatings, protective barriers, and prophylactic biomedical applications.

Influenza A virus↗
DOE OSTI2025

Competing polar phases in 2D ferroelectric transition metal thio- and selenophosphates

The aim of this Perspective is to provide an in-depth discussion of a certain class of 2D ferroelectrics that feature a van der Waals gap where more than one polar phase can exist energetically close to the ground state. Polar phases of interest can include different ferroelectric, antiferroelectric, and paraelectric phases, which can be transformed into each other through external stimuli, offering unprecedented control over polar material properties. With this level of control, important size limitations and integration problems can be overcome, and material platforms with tunable polar properties for multi-functional devices and sensors can be developed for the next generation of information and energy technologies. We highlight the co-existence of polar properties that have been found on local scales using advanced local characterization techniques as well as methods to control polar properties in transition metal thio-/selenophosphates. In conclusion, we give an overview of future challenges and opportunities in this emerging field of energetically close polar phases.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Solvent-Mediated Control of Nanocellulose Dispersion: An Integrated Computational and Experimental Investigation

Fibrillated cellulose derived from forestry feedstocks represents a renewable and high-strength materials platform for circular bioeconomies. However, its practical implementation is hindered by the irreversible aggregation of nanocellulose architectures, including cellulose nanofibers (CNFs). Solvent-based dispersion offers a simple and practical route to prevent CNF aggregation. Here, in this work, we integrate classical and enhanced sampling molecular dynamics (MD) simulations with experimental suspension rheology and atomic force microscopy (AFM) to elucidate how solvent environments tune CNF–CNF interactions and dispersion stability. CNF–CNF contact free energies computed from MD simulations reveal reduced aggregation in acetone/water, γ-valerolactone (GVL)/water, and tetrahydrofuran (THF)/water and pure acetone compared with pure water, reflecting stronger CNF-solvent relative to inter-CNF interactions. Correspondingly, CNF-solvent suspensions in these solvent systems exhibit stronger inter-fibril network structures and enhanced recovery compared to water, indicating improved CNF-solvent affinity. Liquid cell AFM imaging in acetone–water mixtures and in pure acetone further confirm the presence of well-dispersed CNFs. By combining multiscale computation with targeted experiments, this study establishes a rational framework for solvent design to achieve stable nanocellulose dispersions for high-strength biobased materials and efficient bioenergy conversion.

cellulose↗