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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 1,135 records · Page 63
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dislocation‐Induced Structural and Luminescence Degradation in InAs Quantum Dot Emitters on Silicon

This study probes the extent to which dislocations reduce carrier lifetimes and alter growth morphology and luminescence in InAs quantum dots (QD) grown on silicon. These heterostructures are key ingredients to achieving a highly reliable monolithically integrated light source on silicon necessary for photonic-integrated circuits. Around 20%–30% shorter carrier lifetimes are found at spatially resolved individual dislocations at room temperature using time-resolved cathodoluminescence spectroscopy, highlighting the strong nonradiative impact of dislocations even against the three-dimensional confinement of QDs. Beyond these direct effects of increased nonradiative recombination, it is found that misfit dislocations in the defect filter layers employed during III–V/Si growth alter the QD growth environment to induce a crosshatch-like variation in QD emission color and intensity when the filter layer is positioned sufficiently close to the QD emitter layer. Sessile threading dislocations generate even more egregious hillock defects that also reduce emission intensities by altering layer thicknesses, as measured by transmission electron microscopy and atom probe tomography. This work presents a more complete picture of the impacts of dislocations relevant to the development of light sources for scalable silicon photonic integrated circuits.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Reflectometry with Polarized Neutrons on In Situ Grown Thin Films

Originating from the demand for obtaining depth-resolved magnetization profiles from thin films and heterostructures, polarized neutron reflectometry (PNR) has developed into a unique research tool, which also finds application in the analysis of superconducting or soft matter thin films. While certain in situ sample environments such as gas-loading or humidity cells were quickly realized after PNR first emerged, preparing and growing thin magnetic films directly in the neutron beam could only be realized in recent years. Herein, a dedicated insight is given on the history and development of in situ thin film growth capabilities for PNR, from early pioneering experiments to the present day. The scientific and technological challenges as well as the advances of neutron sources, neutronics, and data treatment that have led to its realization are highlighted together with the unique research opportunities that it provides and recently obtained experimental results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Orbital Hybridization and Magnetic Coupling at Cuprate–Manganite Interfaces Driven by Manganite Doping

Fundamental understanding of interface mechanisms that generate unexpected physical properties in the cuprate/manganite heterostructures is essential for possible applications as spintronic devices. In this study, CaCuO 2 /La 1–x Sr x MnO 3 (CCO/LSMO) superlattices are investigated, where the infinite-layer cuprate CCO does not have apical oxygen for Cu in the Ca-plane so that the Mn–O–Cu superexchange coupling can be only present at the MnO 2 –(La,Sr)O–CuO 2 interface. Two different doping states for the manganites are studied, namely x = 0.1 and x = 0.3, corresponding to the ferromagnetic insulating and ferromagnetic metallic states, respectively, in the manganite phase diagram. Linear and circular dichroism in X-ray absorption by synchrotron radiation at Cu and Mn L-edges clearly demonstrate that in the absence of apical oxygen in the cuprate block, the magnetic coupling between the LSMO and CCO is weakly ferromagnetic when LSMO is metallic, while it is antiferromagnetic when LSMO is insulating, along with an increased Cu 3d(3z 2 –r 2 ) and Mn 3d(3z 2 –r 2 ) orbital occupation. It is proposed that the Mn 3d valence band upward shift driven by the enhancement of Mn 3+ content in the underdoped sample enhances the orbital hybridization. The stronger hybridization at the interface MnO 2 –(La,Sr)O–CuO 2 gives rise to the antiferromagnetic coupling between cuprate and underdoped manganite.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Photodepositing CdS on the Active Cyano Groups Decorated g‐C 3 N 4 in Z‐Scheme Manner Promotes Visible‐Light‐Driven Hydrogen Evolution

Abstract g‐C 3 N 4 /CdS heterojunctions are potential photocatalysts for hydrogen production but their traditional type‐II configuration generally leads to weak oxidative and reductive activity. How to construct the novel Z‐scheme g‐C 3 N 4 /CdS counterparts to address this issue remains a great challenge in this field. In this work, a new direct Z‐scheme heterojunction of defective g‐C 3 N 4 /CdS is designed by introducing cyano groups (NC‐) as the active bridge sites. Experimental observations in combination with density functional theory (DFT) calculations reveal that the unique electron‐withdrawing feature of cyano groups in the defective g‐C 3 N 4 /CdS heterostructure can endow this photocatalyst with numerous advantageous properties including high light absorption ability, strong redox performance, satisfactory charge separation efficiency, and long lifetime of charge carriers. Consequently, the resultant photocatalytic system exhibits more active performance than CdS and g‐C 3 N 4 under visible light and reaches an excellent hydrogen evolution rate of 1809.07 µmol h −1 g −1 , which is 6.09 times higher than pristine g‐C 3 N 4 . Moreover, the defective g‐C 3 N 4 /CdS photocatalyst maintains good stability after 40 h continuous test. This work provides new insights into design and construction of Z‐scheme heterojunctions for regulating the visible‐light‐induced photocatalytic activity for H 2 evolution.

Wang, Zhipeng↗
DOE OSTI2021

Reconfiguration of Amorphous Complex Oxides: A Route to a Broad Range of Assembly Phenomena, Hybrid Materials, and Novel Functionalities

This work demonstrate that reconfiguration of amorphous oxide layers drives the assembly of oxide-based and freestanding nanomembranes into 3D structures with a radius of a few hundred nanometers. Reconfiguration-driven assembly is a versatile approach to impart large strains and strain gradients in a broad palette of complex oxides. This capability allows for manipulating and enhancing ferroelectricity, flexoelectricity, piezoelectricity, superconductivity, and ferromagnetism in complex oxides. Moreover, by the approach presented in this work, strain-engineered oxides are obtained in the form of 3D structures that can be fabricated in parallel on any substrate, including large-area and single crystalline semiconductor substrates. This approach will create a vast expanse of possibilities to investigate and leverage strain-tunable effects in amorphous, poly-crystalline, and single-crystalline complex oxides. Reconfiguration-driven assembly of NMs also allows combining different materials in a radial geometry and through scalable processes. For example, radial superlattices of Si (or GaAs) and various complex oxides or alternating layers of different complex oxides (e.g., SrTiO 3 and LaAlO 3 ) could be fabricated by release and heating of bilayer NMs. Here, a broad palette of electronic band structures and spin–orbit interactions could then be obtained by tailoring the curvature of the self-assembled NMs and the materials that the heterostructure comprises.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Linear Dichroism of the Optical Properties of SnS and SnSe Van der Waals Crystals

Abstract Tin monochalcogenides SnS and SnSe, belonging to a family of Van der Waals crystals isoelectronic to black phosphorus, are known as environmentally friendly materials promising for thermoelectric conversion applications. However, they exhibit other desired functionalities, such as intrinsic linear dichroism of the optical and electronic properties originating from strongly anisotropic orthorhombic crystal structures. This property makes them perfect candidates for polarization‐sensitive photodetectors working in near‐infrared spectral range. A comprehensive study of the SnS and SnSe crystals is presented, performed by means of optical spectroscopy and photoemission spectroscopy, supported by ab initio calculations. The studies reveal the high sensitivity of the optical response of both materials to the incident light polarization, which is interpreted in terms of the electronic band dispersion and orbital composition of the electronic bands, dictating the selection rules. From the photoemission investigation the ionization potential, electron affinity and work function are determined, which are parameters crucial for the design of devices based on semiconductor heterostructures.

Chemistry↗
DOE OSTI2025

Spatially Enhanced Electrostatic Doping in Graphene Realized via Heterointerfacial Precipitated Metals

Forming heavily-doped regions in 2D materials, like graphene, is a steppingstone to the design of emergent devices and heterostructures. Here, a selective-area approach is presented to tune the work-function and carrier density in monolayer graphene by spatially synthesizing sub-monolayer gallium beneath the 2D-solid. The localized metallic gallium is formed via precipitation from an underlying diamond-like carbon (DLC) film that is spatially implanted with gallium-ions. By controlling the interfacial precipitation process with annealing temperature, spatially precise ambipolar tuning of the graphene work-function is achieved, and the tunning effect preserved upon cooling to ambient conditions. Consequently, charge carrier densities from ≈1.8 × 10 10 cm -2 (hole-doped) to ≈7 × 10 13 cm -2 (electron-doped) are realized, confirmed by in situ and ex situ measurements. The theoretical studies corroborated the role of gallium at the heterointerface on charge transfer and electrostatic doping of the graphene overlayer. Specifically, sub-monolayer gallium facilitates heavy n-doping in graphene. Extending this doping strategy to other implantable elements in DLC provides a new means of exploring the physics and chemistry of highly-doped 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Synthesis‐Related Nanoscale Defects in Mo‐Based Janus Monolayers Revealed by Cross‐Correlated AFM and TERS Imaging

2D Janus transition metal dichalcogenides (TMDs) are promising candidates for various applications including non-linear optics, energy harvesting, and catalysis. These materials are usually synthesized via chemical conversion of pristine TMDs. Nanometer-scale characterization of the obtained Janus materials’ morphology and local composition is crucial for both the synthesis optimization and the future device applications. In this work, we present the results of cross-correlated atomic force microscopy (AFM) and tip-enhanced Raman spectroscopy (TERS) study of Janus monolayers synthesized by the hydrogen plasma-assisted chemical conversion of MoSe 2 and MoS 2 . We demonstrate that the choice of both the growth substrate and the starting TMD influences the residual strain, thereby shaping the nanoscale morphology of the resulting Janus material. Furthermore, by employing TERS imaging, we show the presence of nanoscale islands (≈20 nm across) of MoSe 2 - ${\mathrm{Mo}}_{{\mathrm{Se}}}^{\mathrm{S}}$ (MoS 2 -${\mathrm{Mo}}_{\mathrm{S}}^{{\mathrm{Se}}}$) vertical heterostructures originating from the bilayer nanoislands in the precursor monolayer crystals. The understanding of the origins of nanoscale defects in Janus TMDs revealed in this study can help with further optimization of the Janus conversion process towards uniform and wrinkle-/crack-free Janus materials. Moreover, this work shows that cross-correlated AFM and TERS imaging is a powerful and accessible method for studying nanoscale composition and defects in Janus TMD monolayers.

2D materials↗
DOE OSTI2022

Atomic-Scale Modulation of Synthetic Magnetic Order in Oxide Superlattices

We report atomic-scale precision control of magnetic interactions facilitates a synthetic spin order useful for spintronics, including advanced memory and quantum logic devices. Conventional modulation of synthetic spin order has been limited to metallic heterostructures that exploit Ruderman–Kittel–Kasuya–Yosida interaction through a nonmagnetic metallic spacer; however, they face issues arising from Joule heating and/or electric breakdown. The practical realization and observation of a synthetic spin order across a nonmagnetic insulating spacer will lead to the development of spin-related devices with a completely different concept. Herein, the atomic-scale modulation of the synthetic spiral spin order in oxide superlattices composed of ferromagnetic metal and nonmagnetic insulator layers is reported. The atomically controlled superlattice exhibits an oscillatory magnetic behavior, representing the existence of a spiral spin structure. Depth-sensitive polarized neutron reflectometry evidences modulated spiral spin structures as a function of the nonmagnetic insulator layer thickness. Atomic-scale customization of the spin state can move the field one step further to actual spintronic applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

A New Platform for Twistronics: Perovskite Moiré Superlattices Beyond van der Waals

Moiré superlattices have reshaped condensed‐matter physics by enabling twist‐angle engineering of electronic and excitonic states, traditionally in van der Waals (vdW) systems. This Perspective focuses on perovskites as a transformative non‐van der Waals (non‐vdW) platform for twistronics. These materials are distinguished by ionic‐covalent bonding and soft octahedral lattices that support deep moiré potentials (≈100–200 meV), which in turn yield bright, room‐temperature excitons and tunable quantum phenomena. We organize recent advances into two core classes: (i) moiré superlattices constructed from 2D Ruddlesden‐Popper (RP) perovskites via spontaneous or guided twisted stacking; and (ii) moiré architectures in 3D perovskite lamellae, achieved through topotactic 2D RP‐to‐3D conversion and ligand‐induced self‐assembly. Key experimental observations in these systems include twist‐tunable moiré periods, suppressed exciton–exciton annihilation, flat band‐like transport, and ferroelectric vortex lattices in their oxide perovskite counterparts. Here, we outline key bottlenecks, including defects arising during phase conversion, stringent lattice‐matching requirements, and the absence of in situ twist metrology, and highlight opportunities in lattice‐mismatched heterostructures and multifunctional quantum‐optoelectronic devices. Collectively, these advances establish perovskite moiré systems as a critical bridge between fundamental moiré physics and room‐temperature technological applications.

2D Ruddlesden–Popper perovskites↗
DOE OSTI2021

In-situ quantification of the surface roughness for facile fabrications of atomically smooth thin films

Here in this work we present an in-situ technique to quantify the layer-by-layer roughness of thin films and heterostructures by measuring the spectral profile of the reflection high-energy electron diffraction (RHEED). The characteristic features of the diffraction spot, including the vertical to lateral size ratio c/b and the asymmetrical ratio c 1 /c 2 along the vertical direction, are found to be quantitatively dependent on the surface roughness. The quantitative relationships between them are established and discussed for different incident angles of high-energy electrons. As an example, the surface roughnesses of LaCoO 3 films grown at different temperatures are obtained using such an in-situ technique, which are confirmed by the ex-situ atomic force microscopy. Moreover, the in-situ measured layer-by-layer roughness oscillations of two LaCoO 3 films are demonstrated, revealing drastically different information from the intensity oscillations. The experiments assisted with the in-situ technique demonstrate an outstanding high resolution down to similar to ~0.1 Å. Therefore, the new quantitative RHEED technique with real-time feedbacks significantly escalates the thin film synthesis efficiency, especially for achieving atomically smooth surfaces and interfaces. It opens up new prospects for future generations of thin film growth, such as the artificial intelligence-assisted thin film growth.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Exploring the Spatial Control of Topotactic Phase Transitions Using Vertically Oriented Epitaxial Interfaces

Engineering oxygen vacancy formation and distribution is a powerful route for controlling the oxygen sublattice evolution that affects diverse functional behavior. The controlling of the oxygen vacancy formation process is particularly important for inducing topotactic phase transitions that occur by transformation of the oxygen sublattice. Here we demonstrate an epitaxial nanocomposite approach for exploring the spatial control of topotactic phase transition from a pristine perovskite phase to an oxygen vacancy-ordered brownmillerite (BM) phase in a model oxide La 0.7 Sr 0.3 MnO 3 (LSMO). Incorporating a minority phase NiO in LSMO films creates ultrahigh density of vertically aligned epitaxial interfaces that strongly influence the oxygen vacancy formation and distribution in LSMO. Combined structural characterizations reveal strong interactions between NiO and LSMO across the epitaxial interfaces leading to a topotactic phase transition in LSMO accompanied by significant morphology evolution in NiO. Using the NiO nominal ratio as a single control parameter, we obtain intermediate topotactic nanostructures with distinct distribution of the transformed LSMO-BM phase, which enables systematic tuning of magnetic and electrical transport properties. The use of self-assembled heterostructure interfaces by the epitaxial nanocomposite platform enables more versatile design of topotactic phase structures and correlated functionalities that are sensitive to oxygen vacancies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strong and ductile FeNiCoAl-based high-entropy alloys for cryogenic to elevated temperature multifunctional applications

The highly tunable properties of multi-principal element alloys, commonly known as high-entropy alloys (HEAs), provide a remarkable potential for the development of superior materials for critical structural applications that involve extreme conditions. However, the optimization of the properties of HEAs has been primarily limited to behavior at either low or high temperatures. We report on a non-equiatomic, heterostructured, high-entropy alloy FeNiCoAlTaB which possesses remarkable combinations of mechanical properties across a wide range of temperatures from 77 K to 1073 K. The current metastable alloy presents good ductility and superior engineering tensile strengths of 2.2 GPa, 1.4 GPa, 800 MPa, and 500 MPa at 77 K, 298 K, 873 K, and 1073 K, respectively. This behavior is achieved by a synergic sequence of individual mechanisms that are activated at different temperatures. The alloy even displays pseudoelasticity at 77 K with an applied load up to 2 GPa. This work provides a methodology for tailoring structural heterogeneity and metastability in the design and fabrication of multifunctional HEAs that will outperform known metals and alloys over a wide range of temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Superconductivity in dilute SrTiO 3 : A review

Doped SrTiO 3 , one of the most dilute bulk systems to display superconductivity, is perhaps the first example of an unconventional superconductor, as it does not fit into the standard BCS paradigm. More than five decades of research has revealed a rich temperature-carrier concentration phase diagram that showcases a superconducting dome, proximity to a putative quantum critical point, Lifshitz transitions, a multi-gap pairing state and unusual normal-state transport properties. Research has also extended beyond bulk SrTiO 3 , ushering the new field of SrTiO 3 -based heterostructures. Because many of these themes are also featured in other quantum materials of contemporary interest, recent years have seen renewed interest in SrTiO 3 . Here, we review the challenges and recent progress in elucidating the superconducting state of this model system. At the same time that its extreme dilution requires to revisit several of the approximations that constitute the successful Migdal–Eliashberg description of electron–phonon superconductivity, including the suppression of the Coulomb repulsion via the Tolmachev–Anderson–Morel mechanism, it opens interesting routes for alternative pairing mechanisms whose applicability remains under debate. For instance, pairing mechanisms involving longitudinal optical phonons have to overcome the hurdles created by the anti-adiabatic nature of the pairing interaction, whereas mechanisms that rely on the soft transverse optical phonons associated with incipient ferroelectricity face challenges related to the nature of the electron–phonon coupling. Proposals in which pairing is mediated by plasmons or promoted locally by defects are also discussed. In conclusion, we finish by surveying the existing evidence for multi-band superconductivity and outlining promising directions that can potentially shed new light on the rich problem of superconductivity in SrTiO 3 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Breaking the passivation barrier via d-p orbital optimization for stable hydrogen production and sulfion upgrading

The development of energy-efficient hydrogen production technologies represents a critical pathway toward achieving global carbon neutrality objectives. This work provides fundamental insights into overcoming catalyst passivation challenges in sulfide oxidation reaction (SOR)-coupled hydrogen evolution reaction (HER) systems through precise orbital hybridization engineering. Our theoretical simulations reveal that sulfur-passivated ruthenium surfaces can effectively modulate d-p orbital hybridization, significantly reduce d-electron activity while stabilizing long-chain S 8 species and decreasing intermediate adsorption energies. Furthermore, metal carbides/ruthenium heterostructure (MC/Ru, M = V, Mo, W) was designed to achieve simultaneous optimization of both HER (∆G H* = −0.11 eV) and SOR (∆G RDS = 1.51 eV) via work-function-mediated interfacial electron transfer, which effectively tailors surface electronic states. Guided by theoretical predictions, we successfully synthesized a series of metal carbides/ruthenium/nitrogen-doped carbon catalysts based on a solid-phase reaction and designated as MC/Ru@NC (M = V, Mo, W). The optimized VC/Ru@NC catalyst exhibits exceptional performance in a membrane-free two-electrode system, achieving an ultralow cell voltage of 0.76 V at 200 mA cm −2 with outstanding stability over 1600 h, while maintaining 97.5 % Faradaic efficiency for hydrogen production and 73.8 % sulfur recovery efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

In-situ transmission electron microscopy investigation on surface oxides thermal stability of niobium

Niobium is commonly used for superconducting quantum systems as readout resonators, capacitors, and interconnects. Structural defects at the Nb/Si and air/Nb interface may be a major source of two-level systems (TLS), which are detrimental to the device's coherence time. Thus, identifying and understanding the microscopic origin of possible TLS in Nb-based devices and their relationship to processing is key to superconducting qubit performance improvement. Here this work studied the structure and thermal stability of surface oxide on physical vapor deposited Nb films on Si wafers, using aberration-corrected (scanning) transmission electron microscopy and spectroscopy. Here, all Nb films exhibit columnar growth with strong [110] textures. After in-situ heating of the heterostructure at 360 °C inside the microscope, the initial amorphous niobium surface oxides decompose into face-centered cubic Nb nanograins in the amorphous Nb-O matrix, which may reduce microwave dissipation. Despite changes in the microstructure and chemistry of the niobium oxide surface layer due to heat treatment, the interface between the Nb and the surface oxide layer remains almost unchanged. Our comprehensive study of the Nb surface oxide decomposition mechanism may guide future superconducting qubit device optimization through interfacial scattering center and TLS minimization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Tuning bandgap and energy stability of Organic-Inorganic halide perovskites through surface engineering

Organohalide perovskite with a variety of surface structures and morphologies have shown promising potential owing to the choice of the type of heterostructure dependent stability. We systematically investigate and discuss the impact of 2-dimensional molybdenum-disulphide (MoS 2 ), molybdenum-diselenide (MoSe 2 ), tungsten-disulphide (WS 2 ), tungsten-diselenide (WSe 2 ), boron-nitiride (BN) and graphene monolayers on bandgap and energy stability of organic–inorganic halide perovskites. We found that MAPbI 3 deposited on BN-ML shows room temperature stability (-25 meV ~ 300 K) with an optimal bandgap of ~ 1.68 eV. The calculated absorption coefficient also lies in the visible-light range with a maximum of 4.9 × 10 4 cm –1 achieved at 2.8 eV photon energy. Furthermore, on the basis of our calculations, we suggest that the encapsulation of an organic–inorganic halide perovskite monolayers by semiconducting monolayers potentially provides greater flexibility for tuning the energy stability and the bandgap.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Polyanion-type iron-based sulfate cathode materials: From fundamental research to industrialization

Sodium-ion batteries (SIBs) with the merits of abundant sodium resources and low cost are considered significant supplements to lithium-ion batteries in large-scale energy storage systems. Among the discovered cathode materials for SIBs, iron-based sulfate materials have attracted widespread attention due to their high operating voltage, superior structural stability, and high safety. Here, in this review, we summarize the research achievements of iron-based sulfate cathode materials in fundamental research, as well as provide a comprehensive overview of its industrialization progress for the first time. Meanwhile, effective modification strategies (including morphology design, hybridization with carbon materials, and construction of heterostructure) and further research directions to boost the sodium storage performance of iron-based sulfate cathode materials are also proposed. This review can provide valuable guidance for developing high-performance iron-based sulfate cathode materials for practical application.

cathode materials↗