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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Bicircular Light Floquet Engineering of Magnetic Symmetry and Topology and Its Application to the Dirac Semimetal Cd 3 As 2

Here, we show that bicircular light (BCL) is a versatile way to control magnetic symmetries and topology in materials. The electric field of BCL, which is a superposition of two circularly polarized light waves with frequencies that are integer multiples of each other, traces out a rose pattern in the polarization plane that can be chosen to break selective symmetries, including spatial inversion. Using a realistic low-energy model, we theoretically demonstrate that the three-dimensional Dirac semimetal Cd 3 As 2 is a promising platform for BCL Floquet engineering. Without strain, BCL irradiation induces a transition to a noncentrosymmetric magnetic Weyl semimetal phase with tunable energy separation between the Weyl nodes. In the presence of strain, we predict the emergence of a magnetic topological crystalline insulator with exotic unpinned surface Dirac states that are protected by a combination of twofold rotation and time reversal (2') and can be controlled by light.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Decorated Honeycomb Lattice and Successive Magnetic Transitions of the Delafossite Derivative K 4 Ni 5 Te 3 O 16

Here, we report the synthesis and characterization of the delafossite derivative K 4 Ni 5 Te 3 O 16 , which hosts a decorated honeycomb Ni 2+ lattice. Single-crystal X-ray diffraction, electron microscopy, and neutron diffraction establish a noncentrosymmetric Pmm2 crystal structure that combines regular honeycomb units with elongated motifs formed by Ni 2+ trimers along extended edges. Magnetic susceptibility reveals strong antiferromagnetic interactions, while heat capacity measurements identify two successive magnetic transitions at 30 and 12 K. Neutron diffraction shows that these transitions correspond to a progression from partial to full long-range magnetic order on distinct Ni sites, reflecting competition among the various exchange interactions. The resulting magnetic point group, mm2.1′, inherits the lattice polarity and permits high-order magnetoelectric coupling. Consistent with this symmetry, a quadratic magnetic-field-induced polarization is experimentally observed below the magnetic ordering temperature, likely arising from exchange-driven magnetostriction coupled to the polar lattice. These results establish K 4 Ni 5 Te 3 O 16 as an interesting platform for engineering B-site ordering in delafossite derivatives to realize complex quantum magnetism and functional responses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

On the Interplay of Electronic and Lattice Screening on Exciton Binding in Two-Dimensional Lead Halide Perovskites

We use path integral Monte Carlo to study the energetics of excitons in layered, hybrid organic–inorganic perovskites in order to elucidate the relative contributions of dielectric confinement and electron–phonon coupling. While the dielectric mismatch between polar perovskite layers and nonpolar ligand layers significantly increases the exciton binding energy relative to their three-dimensional bulk crystal counterparts, formation of exciton polarons attenuates this effect. The contribution from polaron formation is found to be a nonmonotonic function of the lead halide layer thickness, which is clarified by a general variational theory. Accounting for both of these effects provides a description of exciton binding energies in good agreement with experimental measurements. By studying isolated layers and stacked layered crystals of various thicknesses, with ligands of varying polarity, we provide a systematic understanding of the excitonic behavior of this class of materials and how to engineer their photophysics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Strong interaction between interlayer excitons and correlated electrons in WSe2/WS2 moiré superlattice

Heterobilayers of transition metal dichalcogenides (TMDCs) can form a moiré superlattice with flat minibands, which enables strong electron interaction and leads to various fascinating correlated states. These heterobilayers also host interlayer excitons in a type-II band alignment, in which optically excited electrons and holes reside on different layers but remain bound by the Coulomb interaction. Here we explore the unique setting of interlayer excitons interacting with strongly correlated electrons, and we show that the photoluminescence (PL) of interlayer excitons sensitively signals the onset of various correlated insulating states as the band filling is varied. When the system is in one of such states, the PL of interlayer excitons is relatively amplified at increased optical excitation power due to reduced mobility, and the valley polarization of interlayer excitons is enhanced. The moiré superlattice of the TMDC heterobilayer presents an exciting platform to engineer interlayer excitons through the periodic correlated electron states.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Structure of V-defects in long wavelength GaN-based light emitting diodes

The V-defect is a naturally occurring inverted hexagonal pyramid structure that has been studied in GaN and InGaN growth since the 1990s. Strategic use of V-defects in pre-quantum well superlattices or equivalent preparation layers has enabled record breaking efficiencies for green, yellow, and red InGaN light emitting diodes (LEDs) utilizing lateral injection of holes through the semi-polar sidewalls of the V-defects. In this article, we use advanced characterization techniques such as scattering contrast transmission electron microscopy, high angle annular dark field scanning transmission electron microscopy, x-ray fluorescence maps, and atom probe tomography to study the active region compositions, V-defect formation, and V-defect structure in green and red LEDs grown on (0001) patterned sapphire and (111) Si substrates. We identify two distinct types of V-defects. The “large” V-defects are those that form in the pre-well superlattice and promote hole injection, usually nucleating on mixed (Burgers vector b = ±a±c⁠) character threading dislocations. In addition, “small” V-defects often form in the multi-quantum well region and are believed to be deleterious to high-efficiency LEDs by providing non-radiative pathways. The small V-defects are often associated with basal plane stacking faults or stacking fault boxes. Furthermore, we show through scattering contrast transmission electron microscopy that during V-defect filling, the threading dislocation, which runs up the center of the V-defect, will “bend” onto one of the six {10$\overline{1}$1} semi-polar planes. In conclusion, this result is essential to understanding non-radiative recombination in V-defect engineered LEDs.

42 ENGINEERING↗
DOE OSTI2024

Finite-Temperature Quantum Matter with Rydberg or Molecule Synthetic Dimensions

Synthetic-dimension platforms offer unique pathways for engineering quantum matter. We compute the phase diagram of a many-body system of ultracold atoms (or polar molecules) with a set of Rydberg states (or rotational states) as a synthetic dimension, where the particles are arranged in real space in optical microtrap arrays and interact via dipole-dipole exchange interaction. Using mean-field theory, we find three ordered phases—two are localized in the synthetic dimension, predicted as zero-temperature ground states, and one is a delocalized phase. We characterize them by identifying the spontaneously broken discrete symmetries of the Hamiltonian. We also compute the phase diagram as a function of temperature and interaction strength for both signs of the interaction. For system sizes with more than six synthetic sites and attractive interactions, we find that the thermal phase transitions can be first or second order, which leads to a tricritical point on the phase boundary. Furthermore, by examining the dependence of the tricritical point and other special points of the phase boundary on the synthetic dimension size, we shed light on the physics for thermodynamically large synthetic dimension.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Casimir Light in Dispersive Nanophotonics

Time-varying optical media, whose dielectric properties are actively modulated in time, introduce a host of novel effects in the classical propagation of light, and are of intense current interest. In the quantum domain, time-dependent media can be used to convert vacuum fluctuations (virtual photons) into pairs of real photons. Here, we refer to these processes broadly as “dynamical vacuum effects” (DVEs). Despite interest for their potential applications as sources of quantum light, DVEs are generally very weak, presenting many opportunities for enhancement through modern techniques in nanophotonics, such as using media which support excitations such as plasmon and phonon polaritons. Here, we present a theory of weakly modulated DVEs in arbitrary nanostructured, dispersive, and dissipative systems. A key element of our framework is the simultaneous incorporation of time-modulation and “dispersion” through time-translation-breaking linear response theory. As an example, we use our approach to propose a highly efficient scheme for generating entangled surface polaritons based on time-modulation of the optical phonon frequency of a polar insulator.

42 ENGINEERING↗
DOE OSTI2021

Design and Performance Analysis of a Highly Efficient Polychromatic Full Stokes Polarization Modulator for the CRISP Imaging Spectrometer

We present the design and performance of a polychromatic polarization modulator for the CRisp Imaging SpectroPolarimeter (CRISP) Fabry–Perot tunable narrow-band imaging spectropolarimer at the Swedish 1 m Solar Telescope (SST). We discuss the design process in depth, compare two possible modulator designs through a tolerance analysis, and investigate thermal sensitivity of the selected design. The trade-offs and procedures described in this paper are generally applicable in the development of broadband polarization modulators. The modulator was built and has been operational since 2015. Its measured performance is close to optimal between 500 and 900 nm, and differences between the design and as-built modulator are largely understood. We show some example data, and briefly review scientific work that used data from SST/CRISP and this modulator.

42 ENGINEERING↗
DOE OSTI2026

Revealing the Defect‐Driven Ferroelectric Mechanisms of Aluminum Nitride

Wurtzite III-nitride compounds are CMOS-compatible with widespread industrial interest to exercise ferroelectricity, despite their polar structure being highly resistant to polarization reversal. Here, we induce and tune ferroelectric properties in w-AlN via direct-write ion-beam processing, using nanoscale patterned defect engineering as a post-growth alternative to conventional cation substitution. Nanometric piezoresponse spectroscopy of the focused He + beam patterned defect concentrations in ferroelectric Al 0.92 B 0.08 N measures a localized 10x enhancement in effective piezoresponse and 40% reduction in switching barrier. The irradiation-induced point defects convert piezoelectric AlN into a ferroelectric system with site-saturated nucleation and raise the dielectric susceptibility, switched polarization, and effective piezoelectric coefficient. Enhanced defect-lattice interactions in AlN increase carrier conduction and phonon scattering loss but preserve long-range crystallinity. Here, based on atomistic analysis of nudged elastic band density functional theory calculations and reactive force field simulations, both nitrogen vacancies and defect complexes disrupt bond ordering, facilitating a line-by-line low-barrier switching of pristine AlN.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Isotope engineering for spin defects in van der Waals materials

Abstract Spin defects in van der Waals materials offer a promising platform for advancing quantum technologies. Here, we propose and demonstrate a powerful technique based on isotope engineering of host materials to significantly enhance the coherence properties of embedded spin defects. Focusing on the recently-discovered negatively charged boron vacancy center ($${{{{{{{{\rm{V}}}}}}}}}_{{{{{{{{\rm{B}}}}}}}}}^{-}$$ V B − ) in hexagonal boron nitride (hBN), we grow isotopically purified h 10 B 15 N crystals. Compared to$${{{{{{{{\rm{V}}}}}}}}}_{{{{{{{{\rm{B}}}}}}}}}^{-}$$ V B − in hBN with the natural distribution of isotopes, we observe substantially narrower and less crowded$${{{{{{{{\rm{V}}}}}}}}}_{{{{{{{{\rm{B}}}}}}}}}^{-}$$ V B − spin transitions as well as extended coherence timeT 2 and relaxation timeT 1 . For quantum sensing,$${{{{{{{{\rm{V}}}}}}}}}_{{{{{{{{\rm{B}}}}}}}}}^{-}$$ V B − centers in our h 10 B 15 N samples exhibit a factor of 4 (2) enhancement in DC (AC) magnetic field sensitivity. For additional quantum resources, the individual addressability of the$${{{{{{{{\rm{V}}}}}}}}}_{{{{{{{{\rm{B}}}}}}}}}^{-}$$ V B − hyperfine levels enables the dynamical polarization and coherent control of the three nearest-neighbor 15 N nuclear spins. Our results demonstrate the power of isotope engineering for enhancing the properties of quantum spin defects in hBN, and can be readily extended to improving spin qubits in a broad family of van der Waals materials.

Science & Technology - Other Topics↗
DOE OSTI2026

KTaO 3 -Based Supercurrent Diode

The supercurrent diode effect (SDE), characterized by nonreciprocal critical currents, represents a promising building block for future dissipationless electronics and quantum circuits. Realizing SDE requires breaking both time-reversal and inversion symmetry in the device. Here we use conductive atomic force microscope (c-AFM) lithography to pattern reconfigurable superconducting weak links (WLs) at the LaAlO 3 /KTaO 3 (LAO/KTO) interface. By deliberately engineering the WL geometry at the nanoscale, we realize SDE in these devices in the presence of modest out-of-plane magnetic fields. The SDE polarity can be reversed by simply changing the WL position, and the rectification efficiency reaches up to 13% under optimal magnetic field conditions. Time-dependent Ginzburg–Landau simulations reveal that the observed SDE originates from asymmetric vortex motion in the inversion-symmetry-breaking device geometry. This demonstration of SDE in the LAO/KTO system establishes a versatile platform for investigating and engineering vortex dynamics, forming the basis for engineered quantum circuit elements.

C-AFM lithography↗
DOE OSTI2022

Controlling Antiferromagnetic Magnon Polarization by Interfacial Exchange Interaction

We demonstrate highly efficient control of antiferromagnetic (AFM) magnon spins by the interfacial exchange interaction in heterostructures of ferrimagnetic yttrium iron garnet (YIG) and AFM Cr 2 O 3 . At low temperatures, Cr 2 O 3 is antiferromagnetically ordered. The interfacial exchange interaction exerted by YIG lifts the degeneracy between the AFM magnon modes in Cr 2 O 3 , resulting in a net spin polarization and a spin current dominated by left-handed magnons, even at zero magnetic field, which is detected by the spin Seebeck effect with a 5-nm-thick Pt film. In the AFM magnon-dominated region, even if the magnetic field is not sufficiently strong to induce the spin-flop transition in Cr 2 O 3 , the total spin Seebeck signal polarity flips when the YIG magnetization switches. It clearly indicates that the Cr 2 O 3 magnon polarization is controlled by YIG magnetization through the interfacial exchange interaction. The demonstration of the efficient control of AFM magnon polarization opens a pathway to manipulate AFM magnon quantum states using FM-AFM heterostructures.

42 ENGINEERING↗
DOE OSTI2020

Two-dimensional electron systems in perovskite oxide heterostructures: Role of the polarity-induced substitutional defects

The discovery of a two-dimensional electron system (2DES) at the interfaces of perovskite oxides such as LaAlO 3 and SrTiO 3 has motivated enormous efforts in engineering interfacial functionalities with this type of oxide heterostructures. However, the fundamental origins of the 2DES are still not understood, e.g., the microscopic mechanisms of coexisting interface conductivity and magnetism. In this paper, we report a comprehensive spectroscopic investigation on the depth profile of 2DES-relevant Ti 3d interface carriers using depth- and element-specific techniques like standing-wave excited photoemission and resonant inelastic scattering. We found that one type of Ti 3d interface carriers, which give rise to the 2DES are located within three unit cells from the n-type interface in the SrTiO 3 layer. Unexpectedly, another type of interface carriers, which are polarity-induced Ti-on-Al antisite defects, reside in the first three unit cells of the opposing LaAlO3 layer (~10 Å). Our findings provide a microscopic picture of how the localized and mobile Ti 3d interface carriers distribute across the interface and suggest that the 2DES and 2D magnetism at the LaAlO 3 /SrTiO 3 interface have disparate explanations as originating from different types of interface carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Broad Distribution of Local Polar States Generates Large Electrothermal Properties in Pb-Free Relaxor Ferroelectrics

Electrothermal energy conversion provides attractive solutions for global energy management, such as energy harvesting from waste heat using pyroelectric energy conversion (PEC) and efficient cooling of portable electronics or data servers using the electrocaloric effect. Relaxor ferroelectrics are attractive for electrothermal energy conversion because of their large pyroelectric coefficients over a wide temperature range. Although Pb-based relaxors are well-known, toxicity concerns have mandated the intense search for Pb-free alternatives. Here, we engineered (Ba,Ca)TiO 3 -based relaxors based on a multisite doping strategy, which show promising electrothermal performance, viz. a maximum PEC efficiency of 14% and electrocaloric refrigeration capacity of 115 J/kg. Using local-scale structural analysis, we provide an atomistic model for large electrothermal properties in the newly designed Pb-free ferroelectrics, whereby a temperature-independent continuous distribution of cation displacement directions creates easy pathways for microscopic polarization reorientation. This research provides key structural insight for future atomic-scale engineering of environmentally sustainable ferroelectrics in energy applications.

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

Porous transport electrodes for oxygen evolution reaction in proton exchange membrane water electrolysis -cells: Materials, designs, and diagnoses

H 2 production using proton exchange membrane (PEM) water electrolysis (PEMWE) cells has received considerable attention because of the high efficiencies of these cells and no harmful emissions from the related process. In PEMWE cells, porous transport electrodes (PTEs) composed of a catalyst layer (CL) comprising O 2 evolution reaction (OER) catalysts, porous transport layer (PTL), and PEM play key roles in the stack performance and lifetime. Herein, Ir-based and non-precious-metal OER catalysts that are highly active and stable at low pH values and high anodic potentials are reviewed to understand their OER mechanisms. Various strategies are proposed for engineering CLs and PTLs to improve the interfacial properties and mass transfers of reactants and products to and from the active sites. Additionally, diagnoses of PTEs is significantly crucial for interpreting electrochemical processes and addressing their current challenges. Therefore, half-cell analyses, including diffusion electrode (DE), floating electrode (FE), and modified rotating disk electrode (MRDE) techniques, are explored, and membrane electrode assembly (MEA)-based analyses, such as the polarization technique, electrochemical impedance spectroscopy, and magnetic field analysis, are established. In conclusion, this study aims to provide an overview of recent technologies used for the engineering and diagnostic tools of PEMWE cells and insights into the advanced components and systems to be developed in this field.

Diagnosis of PEMWE Cells↗
DOE OSTI2025

Interface magnetism in vanadium-doped MoS 2 /graphene heterostructures

Magnetism in two-dimensional materials is of great importance in discovering new physical phenomena and developing new devices at the nanoscale. In this paper, first-principles simulations are used to calculate the electronic and magnetic properties of heterostructures composed of graphene and MoS 2 considering the influence of point defects and vanadium doping. It is found that the concentration of the dopants and the types of defects can result in induced magnetic moments leading to ferromagnetically polarized systems with sharp interfaces. This provides a framework for interpreting the experimental observations of enhanced ferromagnetism in both MoS 2 /graphene and V-doped MoS 2 /graphene heterostructures. The computed electronic and spin polarizations give a microscopic understanding of the origin of ferromagnetism in these systems and illustrate how doping and defect engineering can lead to targeted property tunability. Our work has demonstrated that through defects engineering, ferromagnetism can be achieved in V-doped MoS2/graphene heterostructures, providing a potential way to induce magnetization in other TMDC/graphene materials and opening new opportunities for their applications in nano-spintronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Manipulating electron redistribution to achieve electronic pyroelectricity in molecular [FeCo] crystals

Pyroelectricity plays a crucial role in modern sensors and energy conversion devices. However, obtaining materials with large and nearly constant pyroelectric coefficients over a wide temperature range for practical uses remains a formidable challenge. Attempting to discover a solution to this obstacle, we combined molecular design of labile electronic structure with the crystal engineering of the molecular orientation in lattice. This combination results in electronic pyroelectricity of purely molecular origin. Here, we report a polar crystal of an [FeCo] dinuclear complex exhibiting a peculiar pyroelectric behavior (a substantial sharp pyroelectric current peak and an unusual continuous pyroelectric current at higher temperatures) which is caused by a combination of Fe spin crossover (SCO) and electron transfer between the high-spin Fe ion and redox-active ligand, namely valence tautomerism (VT). As a result, temperature dependence of the pyroelectric behavior reported here is opposite from conventional ferroelectrics and originates from a transition between three distinct electronic structures. The obtained pyroelectric coefficient is comparable to that of polyvinylidene difluoride at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Engineering Design of D1/D3 Dipole Magnets for the Electron-Ion Collider (EIC)

Here, the Electron-Ion Collider (EIC) at Brookhaven National Laboratory (BNL) is designed to deliver a peak luminosity of 10 34 cm −2 s −1 . An electron storage ring (ESR) will be installed in the existing Relativistic Heavy Ion Collider (RHIC) tunnel and will store polarized electron beams from 5 to 18 GeV. The ESR will have 750 dipole magnets with varying field requirements, including 576 super-bend triplets consisting of two magnets D1/D3 and D2. This paper presents on the engineering design of the D1/D3 dipole magnets within the arcs, with special focus on the coil design that allows the magnet to be configured for variable ampere-turns per energy.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗