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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

How spin relaxes and dephases in bulk halide perovskites

Abstract Spintronics in halide perovskites has drawn significant attention in recent years, due to their highly tunable spin-orbit fields and intriguing interplay with lattice symmetry. Here, we perform first-principles calculations to determine the spin relaxation time ( T 1 ) and ensemble spin dephasing time ( $${T}_{2}^{*}$$ T 2 * ) in a prototype halide perovskite, CsPbBr 3 . To accurately capture spin dephasing in external magnetic fields we determine the Landé g -factor from first principles and take it into account in our calculations. These allow us to predict intrinsic spin lifetimes as an upper bound for experiments, identify the dominant spin relaxation pathways, and evaluate the dependence on temperature, external fields, carrier density, and impurities. We find that the Fröhlich interaction that dominates carrier relaxation contributes negligibly to spin relaxation, consistent with the spin-conserving nature of this interaction. Our theoretical approach may lead to new strategies to optimize spin and carrier transport properties.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Epitaxial columnar growth of strain-free antiferromagnetic Weyl semimetal Mn 3 Sn on wurtzite c -plane GaN/Al 2 O 3 (0001)

Weyl semimetal thin films with excellent crystalline quality are of great interest for antiferromagnetic spintronics. Mn 3 Sn is one Weyl semimetal with great properties and promise for exciting science and applications. It has proven very challenging, however, to grow Mn 3 Sn thin films with smooth surfaces, negligible strain, and excellent crystallinity. In this work, we discuss the successful preparation of epitaxial Mn 3 Sn (0001)-oriented thin films via molecular beam epitaxial growth on c -plane wurtzite GaN which was grown by MBE on Al 2 O 3 (0001). We present the reflection high energy electron diffraction analysis along with x-ray diffraction in order to demonstrate the crystalline quality of the film, and we give atomic models to explain the epitaxial orientation relationships between the crystal lattices of the substrate, GaN layer, and Mn 3 Sn layer. Importantly, we discuss the film lattice parameters as compared to expected values, demonstrating negligible strain both in-plane and out-of-plane . Atomic force microscopy reveals an epitaxial columnar growth mode characterized by flat-top-mesa islands, while scanning tunneling microscopy shows the atomically smooth surfaces of the mesa-top structures. Finally, Rutherford backscattering informs the stoichiometry of the film as well as the layer thicknesses.

Chiral antiferromagnetic material↗
DOE OSTI2020

Spin Rectification and Electrically Controlled Spin Transport in Molecular-Ferroelectrics-Based Spin Valves

We report a spin-rectification effect in a spin-valve structure consisting of ferroelectric croconic acid (C 5 H 2 O 5 ) sandwiched between ferromagnetic electrodes La 0.7 Sr 0.3 MnO 3 and Co, which can be switched between a high-resistance (off ) and a low-resistance (on) state by a poling voltage. In the off state, the magnetoresistance (MR) sign reverses with the measurement voltage with a 0.1-V offset, suggesting a spin-rectification behavior, while in the on state the MR remains negative. These observations can be understood in terms of electrically controlled interfacial energy-band alignment either from the electrostatic effect or from the interfacial redox process. In conclusion, the observed spin-rectification effect suggests thepossibility of diodelike devices for spin-polarized current.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Engineering of flat bands and Dirac bands in two-dimensional covalent organic frameworks (COFs): relationships among molecular orbital symmetry, lattice symmetry, and electronic-structure characteristics

Two-dimensional covalent organic frameworks (2D-COFs), also referred to as 2D polymer networks, display unusual electronic-structure characteristics, which can significantly enrich and broaden the fields of electronics and spintronics. In this Focus article, the objective of this report is to lay the groundwork for the conceptual description of the fundamental relationships among the COF electronic structures, the symmetries of their 2D lattices, and the frontier molecular orbitals (MOs) of their core and linker components. We focus on monolayers of hexagonal COFs and use tight-binding model analyses to highlight the critical role of the frontier-MO symmetry, in addition to lattice symmetry, in determining the nature of the electronic bands near the Fermi level. We rationalize the intriguing feature that, when the core unit has degenerate highest occupied MOs [or lowest unoccupied MOs], the COF highest valence band [or lowest conduction band] is flat but degenerate with a dispersive band at a high-symmetry point of the Brillouin zone; the consequences of having such band characteristics are briefly described. Multi-layer and bulk 2D COFs are found to maintain the salient features of the monolayer electronic structures albeit with a reduced bandgap due to the interlayer coupling. This Focus article is thus meant to provide an effective framework for the engineering of flat and Dirac bands in 2D polymer networks.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomic layer epitaxy of kagome magnet Fe 3 Sn 2 and Sn-modulated heterostructures

Magnetic materials with kagome crystal structure exhibit rich physics, such as frustrated magnetism, skyrmion formation, topological flat bands, and Dirac/Weyl points. Until recently, most studies on kagome magnets have been performed on bulk crystals or polycrystalline films. Here, we report the atomic layer molecular beam epitaxy synthesis of high-quality thin films of topological kagome magnet Fe 3 Sn 2 . The structural and magnetic characterization of Fe 3 Sn 2 on epitaxial Pt(111) identifies highly ordered films with c-plane orientation and an in-plane magnetic easy axis. Studies on the local magnetic structure by anomalous Nernst effect imaging reveal in-plane oriented micrometer size domains. Superlattice structures consisting of Fe 3 Sn 2 and Fe 3 Sn are also synthesized by atomic layer molecular beam epitaxy, demonstrating the ability to modulate the sample structure at the atomic level. The realization of high-quality films by atomic layer molecular beam epitaxy opens the door to explore the rich physics of this system and investigate novel spintronic phenomena by interfacing Fe 3 Sn 2 with other materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Coherent diffractive imaging with twisted X-rays: Principles, applications, and outlook

Recent technological breakthroughs in synchrotron and x-ray free electron laser facilities have revolutionized nanoscale structural and dynamic analyses in condensed matter systems. This review provides a comprehensive overview of the advancements in coherent scattering and diffractive imaging techniques, which are now at the forefront of exploring materials science complexities. These techniques, notably Bragg coherent diffractive imaging and x-ray photon correlation spectroscopy, x-ray magnetic dichroism, and x-ray correlation analysis leverage beam coherence to achieve volumetric three-dimensional imaging at unprecedented sub-nanometer resolutions and explore dynamic phenomena within sub-millisecond timeframes. Such capabilities are critical in understanding and developing advanced materials and technologies. Simultaneously, the emergence of chiral crystals—characterized by their unique absence of standard inversion, mirror, or other roto-inversion symmetries—presents both challenges and opportunities. These materials exhibit distinctive interactions with light, leading to phenomena such as molecular optical activity, chiral photonic waveguides, and valley-specific light emissions, which are pivotal in the burgeoning fields of photonic and spintronic devices. This review elucidates how novel x-ray probes can be leveraged to unravel these properties and their implications for future technological applications. A significant focus of this review is the exploration of new avenues in research, particularly the shift from conventional methods to more innovative approaches in studying these chiral materials. Inspired by structured optical beams, the potential of coherent scattering techniques utilizing twisted x-ray beams is examined. This promising direction not only offers higher spatial resolution but also opens the door to previously unattainable insights in materials science. By contextualizing these advancements within the broader scientific landscape and highlighting their practical applications, this review aims to chart a course for future research in this rapidly evolving field.

Physics↗
DOE OSTI2023

Energy gap of topological surface states in proximity to a magnetic insulator

Abstract Topological surface-states can acquire an energy gap when time-reversal symmetry is broken by interfacing with a magnetic insulator. This gap has yet to be measured. Such topological-magnetic insulator heterostructures can host a quantized anomalous Hall effect and can allow the control of the magnetic state of the insulator in a spintronic device. In this work, we observe the energy gap of topological surface-states in proximity to a magnetic insulator using magnetooptical Landau level spectroscopy. We measure Pb 1-x Sn x Se–EuSe heterostructures grown by molecular beam epitaxy exhibiting a record mobility and low Fermi energy. Through temperature dependent measurements and theoretical calculations, we show this gap is likely due to quantum confinement and conclude that the magnetic proximity effect is weak in this system. This weakness is disadvantageous for the realization of the quantum anomalous Hall effect, but favorable for spintronic devices which require the preservation of spin-momentum locking at the Fermi level.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Controlled n –Doping of Naphthalene Diimide–Based Two–Dimensional Polymers

Two-dimensional polymers (2DPs) are promising as structurally well-defined, permanently porous, organic semiconductors. However, 2DPs are nearly always isolated as closed shell organic species with limited charge carriers, which leads to low bulk conductivities. Here, we enhance the bulk conductivity of two naphthalene diimide (NDI)-containing 2DP semiconductors by controllably n-doping the NDI units using cobaltocene (CoCp 2 ). Optical and transient microwave spectroscopy reveals that both as-prepared NDI-containing 2DPs are semiconducting with sub-2 eV optical bandgaps and photoexcited charge-carrier lifetimes of tens of nanoseconds. Following reduction with CoCp 2 , both 2DPs largely retain their periodic structures and exhibit optical and electron-spin resonance spectroscopic features consistent with the presence of NDI-radical anions. Here, while the native NDI-based 2DPs are electronically insulating, maximum bulk conductivities of >10 –4 S cm –1 are achieved by substoichiometric levels of n-doping. Density functional theory calculations show that the strongest electronic couplings in these 2DPs exist in the out-of-plane (π-stacking) crystallographic directions, which indicates that cross-plane electronic transport through NDI stacks is primarily responsible for the observed electronic conductivity. Taken together, this study underlines that controlled molecular doping is a useful approach to access structurally well-defined, paramagnetic, 2DP n-type semiconductors with measurable bulk electronic conductivities of interest for electronic or spintronic devices.

2D polymers↗
DOE OSTI2022

Strategies for Computer-Aided Discovery of Novel Open-Shell Polymers

Organic π-conjugated polymers with a triplet ground state have been the focus of recent research for their interesting and unique electronic properties, arising from the presence of the two unpaired electrons. These compounds are usually built from alternating electron-donating and electron-accepting monomer pairs which lower the HOMO–LUMO gap and yield a triplet state instead of the typical singlet ground state. In this paper, we use density functional theory calculations to explore the design rules that govern the creation of a ground-state triplet conjugated polymer and find that a small HOMO–LUMO gap in the singlet state is the best predictor for the existence of a triplet ground state, compared to previous use of a pro-quinoidal bonding character. Furthermore, this work can accelerate the discovery of new stable triplet materials by reducing the computational resources needed for electronic-state calculations and the number of potential candidates for synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structure and magnetism in epitaxial Fe 1 + x VSb nanocomposite films

The combination of ferromagnetism and semiconducting behavior offers an avenue for realizing novel spintronics and spin-enhanced thermoelectrics. Here we demonstrate the synthesis of doped and nanocomposite half-Heusler Fe 1+x VSb films by molecular beam epitaxy. For dilute excess Fe (x < 0.1), we observe a decrease in the Hall electron concentration and no secondary phases in x-ray diffraction. Magnetotransport measurements suggest weak ferromagnetism that onsets at a temperature of T c ≈ 5 K. For higher Fe content (x > 0.1), ferromagnetic Fe nanostructures precipitate from the semiconducting FeVSb matrix. The Fe/FeVSb interfaces are epitaxial, as observed by transmission electron microscopy and x-ray diffraction. Further, magnetotransport measurements suggest proximity-induced magnetism in the FeVSb from the Fe/FeVSb interfaces, or superparamagnetically coupled Fe-rich clusters, at an onset temperature of T c ≈ 20 K.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Chemical Tuning Meets 2D Molecular Magnets

Two-dimensional (2D) magnets provoke a surge of interest in large anisotropy in reduced dimensions and are promising for next-generation information technology where dynamic magnetic tuning is essential. Until recently, the crucial metal-organic magnet Cr(pyz) 2 ∙xLiCl∙yTHF with considerable high coercivity and high-temperature magnetic order opens up a new platform to control magnetism in metal-organic materials at room temperature. Here we report an in-situ chemical tuning route to realize the controllable transformation of low-temperature magnetic order into room-temperature hard magnetism in Cr(pyz) 2 ∙xLiCl∙yTHF. The chemical tuning via electrochemical lithiation and solvation/desolvation exhibits continuously variable magnetic features from cryogenic magnetism to the room-temperature optimum performance of coercivity (H c ) of 8500 Oe and energy product of 0.6 MGOe. Such chemically flexible tunability of room-temperature magnetism is ascribed to the different degrees of lithiation and solvation that modify the stoichiometry and Cr-pyrazine coordination framework. Furthermore, the additively manufactured hybrid magnets show air stability and electromagnetic induction, providing potential applications. Our findings here suggest chemical tuning as a universal approach to control the anisotropy and magnetism of 2D hybrid magnets at room temperature, promising for data storage, magnetic refrigeration, and spintronics.

36 MATERIALS SCIENCE↗
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 OSTI2024

Functionalization of Monolayer MoS 2 with Layered Multimolecular Architectures

Two dimensional van der Waals materials have attracted attention due to their unique properties that arise in the monolayer versus bulk limits. Monolayer MoS 2 has been at the forefront of 2D materials due to its broad applicability in catalysis, photovoltaics, and spintronics. To realize the capabilities of MoS 2 enabled technology, it is necessary to engineer interfaces where charge carriers can be funneled toward or away from the surface. Molecular systems are a versatile strategy to enable this. Ion-linked molecular architectures have been used previously to circumvent difficult and taxing synthetic methods. Here, we demonstrate the growth of metal ion-linked bilayers (ILBs) on monolayer MoS 2 consisting of a first layer spacer (4-mercaptobenzoic acid, MBA) with a Zn(II) ion linked to a fluorophore (BODIPY). Using a combination of Atomic Force Microscopy and Raman spectroscopy, we resolved intrinsic S-vacancies in the MoS 2 lattice via S–H bond breaking of MBA. X-ray Photoelectron Spectroscopy confirmed that Zn(II) acetate can coordinate to carboxylate groups on MBA. Furthermore, with photoluminescence microscopy, we determined that BODIPY emission is observable only in the presence of a metal ion, confirming the growth of a multimolecular ion-linked supramolecular assembly on MoS 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2025

Single-Layer Magnet Phase in Intrinsic Magnetic Topological Insulators, [MnTe][Bi 2 Te 3 ] n , Far beyond the Thermodynamic Limit

The intrinsic magnetic topological insulator (IMTI) family [MnTe][Bi 2 Te 3 ]n has demonstrated magneto-topological properties dependent on n, making it a promising platform for advanced electronics and spintronics. However, due to technical barriers in sample synthesis, their properties in the large n limit remain unknown. To overcome this, we utilized the atomic layer-by-layer molecular beam epitaxy (ALL-MBE) technique and achieved IMTIs with n as large as 15, far beyond that previously reported in bulk crystals or thin films. Then, we discover that the “single-layer magnet (SLM)” phase, primarily determined by intralayer ferromagnetic coupling, emerges for n > ∼4 and remains little affected up to n = 15. Nonetheless, still, nonzero, interlayer ferromagnetic coupling is necessary to stabilize the SLM phase, suggesting that the SLM phase eventually disappears in the n → ∞ limit. This study uncovers the secrets of IMTIs beyond the thermodynamic limit and opens a door to diverse magneto-topological applications.

2D ferromagnets↗
DOE OSTI2025

Near-half-metallic state in the half-Heusler PtMnSb film on a III-V substrate

The interplay between half-metallic ferromagnetism and spin-orbit coupling within the inversion-symmetry-broken structure of half Heuslers provides an ideal platform for various spintronics functionalities. Taking advantage of good lattice matching, it is highly desired to epitaxially integrate promising Heuslers into III-V semiconductor-based devices. PtMnSb is one of the first half Heuslers predicted to be an above-room-temperature half-metal with large spin orbit coupling, however, its half-metallicity and potential as a spintronics material has remained elusive due to lack of high quality samples. Here, in this study, we demonstrate epitaxial growth of single crystal PtMnSb(001) film on GaSb(001) substrates using molecular beam epitaxy. Direct observation of the band structure via angle-resolved photoemission spectroscopy and many-body perturbation theory within the quasi-particle self-consistent GW approximation (QPGW) reveal that PtMnSb hosts rather a near-half-metallic state with both spin bands crossing the Fermi level and with high spin polarization over 90%. Temperature dependence of magnetization also shows an anomalous enhancement below 60 K, which can be associated with the development of such a near-half-metallic state at low temperatures. Epitaxial growth of high crystalline PtMnSb on a III-V paves the way for systematic clarification of its spin transport properties with fine-tuning of strain in heterostructure devices.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Hybrid MBE Route to Adsorption-Controlled Growth of BaTiO 3 Membranes with Robust Polarization Switching

Freestanding ferroelectric membranes are promising for flexible electronics, nonvolatile memory, photonics, and spintronics, but their synthesis is challenged by the need for reproducibility with precise stoichiometric control. Here, we demonstrate the adsorption-controlled growth of single-crystalline, epitaxial BaTiO 3 films by hybrid molecular beam epitaxy (MBE) on a binary oxide sacrificial layer. Using a simple water-droplet lift-off method, we obtained submillimeter- to millimeter-sized membranes that retained crystallinity, as confirmed by high-resolution X-ray diffraction, and exhibited robust tetragonal symmetry, as verified by Raman spectroscopy. Impedance spectroscopy confirmed a high dielectric constant of ∼1340, reflecting the robust dielectric response of the membranes. Ferroelectric functionality was revealed by piezoresponse force microscopy (PFM) and further verified by polarization-electric field (P-E) loop measurements with Positive-Up-Negative-Down (PUND). The P-E loops exhibited a remnant polarization of ∼5 μC cm –2 and a coercive field of ∼63 kV cm –1 . Furthermore, these results were interpreted in relation to c- and a-domain configurations.

Raman spectroscopy↗
DOE OSTI2025

Unusual Ferromagnetic Band Evolution and High Curie Temperature in Monolayer 1T‐CrTe2 on Bilayer Graphene

2D van der Waals ferromagnets hold immense promise for spintronic applications due to their controllability and versatility. Despite their significance, the realization and in-depth characterization of ferromagnetic materials in atomically thin single layers, close to the true 2D limit, has been scarce. Here, a successful synthesis of monolayer (ML) 1T-CrTe2 is reported on a bilayer graphene (BLG) substrate via molecular beam epitaxy. Using angle-resolved photoemission spectroscopy and magneto-optical Kerr effect measurements, that the ferromagnetic transition is observed at the Curie temperature (TC) of 150 K in ML 1T-CrTe2 on BLG, accompanied by unconventional temperature-dependent band evolutions. The spectroscopic analysis and first-principle calculations reveal that the ferromagnetism may arise from Goodenough-Kanamori super-exchange and double-exchange interactions, enhanced by the lattice distortion and the electron doping from the BLG substrate. These findings provide pivotal insight into the fundamental understanding of mechanisms governing 2D ferromagnetism and offer a pathway for engineering higher TC in 2D materials for future spintronic devices.

Park, Kyoungree↗
DOE OSTI2020

Visualizing Tailored Spin Phenomena in a Reduced‐Dimensional Topological Superlattice

Abstract Emergent topological insulators (TIs) and their design are in high demand for manipulating and transmitting spin information toward ultralow‐power‐consumption spintronic applications. Here, distinct topological states with tailored spin properties can be achieved in a single reduced‐dimensional TI‐superlattice, (Bi 2 /Bi 2 Se 3 )‐(Bi 2 /Bi 2 Se 3 ) N or (□/Bi 2 Se 3 )‐(Bi 2 /Bi 2 Se 3 ) N ( N is the repeating unit, □ represents an empty layer) by controlling the termination via molecular beam epitaxy. The Bi 2 ‐terminated superlattice exhibits a single Dirac cone with a spin momentum splitting ≈0.5 Å −1 , producing a pronounced inverse Edelstein effect with a coherence length up to 1.26 nm. In contrast, the Bi 2 Se 3 ‐terminated superlattice is identified as a dual TI protected by coexisting time reversal and mirror symmetries, showing an unexpectedly long spin lifetime up to 1 ns. The work elucidates the key role of dimensionality and dual topological phases in selecting desired spin properties, suggesting a promise route for engineering topological superlattices for high‐performance TI‐spintronic devices.

Sun, Rui↗