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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS1995

The X-ray telescope on board ASCA

The Advanced Satellite for Cosmology and Astrophysics (ASCA) instrument uses identical conical foil X-ray mirrors for its four telescopes. One of the major advantages of ASCA's telescopes is the first time ever use of X-ray imaging over a broad energy band and high throughput for conducting astronomical spectroscopy. Nested thin foil reflectors make possible a large effective area up to 10 keV, even under the tight weight restriction of the ASCA spacecraft. The expected characteristics of the ASCA mirrors are summarized based on ray tracings and pre-flight calibrations. The total effective area of four telescopes at 1 and 7 keV are approximately 1200 and 600 sq cm, respectively. The image size (half power diameter: HPD) is about 3 min. The field of view is 24 min and 16 min full width at half maximum for 1 and 7 keV, respectively. Observations of several X-ray sources from space during the performance verification phase have confirmed those performances as well as the alignment of the optical systems.

Serlemitsos, Peter J.↗
DOE OSTI2023

Magnetic breakdown and spin-zero effect in quantum oscillations in kagome metal CsV3Sb5

Abstract In the recently discovered kagome metal CsV 3 Sb 5 , an intriguing proposal invoking a doped Chern insulator state suggests the presence of small Chern Fermi pockets hosting spontaneous orbital-currents and large orbital magnetic moments. While the net thermodynamic magnetization is nearly insensitive to these moments, due to their antiferromagnetic alignment, their presence can be revealed by the Zeeman effect, which shifts electron energies in magnetic fields with a proportionality given by the effective g −factor. Here, we determine the g -factor using the spin-zero effect in magnetic quantum oscillations. A large g -factor enhancement is visible only in magnetic breakdown orbits between conventional and concentrated Berry curvature Fermi pockets that host large orbital moments. Such Berry-curvature-generated large orbital moments are almost always concealed by other effects. In this system, however, magnetic breakdown orbits due to the proximity to a conventional Fermi-surface section allow them to be visibly manifested in magnetic quantum oscillations. Our results provide a remarkable example of the interplay between electronic correlations and more conventional electronic bands in quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High Thermoelectric Performance and Defect Energetics of Multipocketed Full Heusler Compounds

We report a first-principles density-functional study of electron-phonon interactions in and thermoelectric transport properties of the full Heusler compounds Sr 2 BiAu and Sr 2 SbAu. Our results show that ultrahigh intrinsic bulk thermoelectric performance across a wide range of temperatures is physically possible and point to the presence of multiply degenerate and highly dispersive carrier pockets as the key factor for achieving this. Sr 2 BiAu, which features ten energy-aligned low-effective-mass pockets (six along Γ-X and four at L), is predicted to deliver n-type zT=0.4-4.9 at T=100-700 K. Comparison with the previously investigated compound Ba 2 BiAu shows that the additional L pockets in Sr 2 BiAu significantly increase its low-temperature power factor to a maximum value of 12 mW m -1 K -2 near T=300 K. However, at high temperatures the power factor of Sr 2 BiAu drops below that of Ba 2 BiAu because the L states are heavier and subject to strong scattering by phonon deformation, as opposed to the lighter Γ-X states, which are limited by polar-optical scattering. Sr2SbAu is predicted to deliver a lower n-type zT=3.4 at T=750 K due to appreciable misalignment between the L and Γ-X carrier pockets, generally heavier scattering, and a slightly higher lattice thermal conductivity. Soft acoustic modes, which are responsible for the low lattice thermal conductivity, also increase the vibrational entropy and high-temperature stability of these Heusler compounds, suggesting that their experimental synthesis may be feasible. The dominant intrinsic defects are found to be Au vacancies, which drive the Fermi level towards the conduction band and work in favor of n-doping.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Range-separated hybrid functionals for mixed dimensional heterojunctions: Application to phthalocyanines/MoS 2

We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS 2 employing density functional theory (DFT) calculations. We develop a procedure for multi-objective optimal tuning of parameters of range-separated hybrid functionals in these mixed-dimensional systems. Using this procedure, which leads to the asymptotically-correct exchange-correlation potential between molecule and two-dimensional material, we obtain electronic structures consistent with experimental photoemission results for both energy level alignment and electronic bandgaps, representing a significant advance compared to standard DFT methods. We elucidate the MoS 2 valence resonance with the transition-metal phthalocyanine non-frontier 3d orbitals and its dependence on the transition metal atomic number. Based on our calculations, we derive parameter-free, model self-energy corrections that quantitatively accounts for the effects of the heterogeneous dielectric environment on the electronic structure of these mixed-dimensional heterojunctions.

2D materials↗
DOE OSTI2022

Mapping hidden space-charge distributions across crystalline metal oxide/group IV semiconductor interfaces

The electronic structures of semiconducting heterojunctions are critically dependent on composition including the presence and concentrations of dopants, both intended and unintended. Dopant profiles in the interfacial region can have major effects on band energies which in turn drive transport properties. Here, in this study, we use core-level photoelectron line shapes excited with hard x rays to extract information about electric fields resulting from internal charge transfer in epitaxial La 0.03 Sr 0.97 Zr x Ti 1–x O 3 /Ge(001) (0.1≤x≤0.7) heterostructures. Experiments were carried out for heterojunctions involving both n- and p-type Ge substrates. These heterojunctions were not amenable to electronic characterization of all regions by transport measurements because the doped substrates act as electrical shunts, precluding probing the more resistive films and masking interface conductivity. However, the core-level line shapes were found to be a rich source of information on built-in potentials that exist throughout the heterostructure, and yielded valuable insight into the impact of band bending on band alignment at the buried interfaces. The electronic effects expected for Ge with uniform n- and p-type doping are eclipsed by those of unintended oxygen dopants in the Ge near the interface. This study illustrates the power of hard x-ray photoemission spectroscopy and related modeling to determine electronic structure in material systems for which insight from traditional transport measurements is limited.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deterministic fabrication of 3D/2D perovskite bilayer stacks for durable and efficient solar cells

Realizing solution-processed heterostructures is a long-enduring challenge in halide perovskites because of solvent incompatibilities that disrupt the underlying layer. By leveraging the solvent dielectric constant and Gutmann donor number, we could grow phase-pure two-dimensional (2D) halide perovskite stacks of the desired composition, thickness, and bandgap onto 3D perovskites without dissolving the underlying substrate. Characterization reveals a 3D–2D transition region of 20 nanometers mainly determined by the roughness of the bottom 3D layer. Thickness dependence of the 2D perovskite layer reveals the anticipated trends for n-i-p and p-i-n architectures, which is consistent with band alignment and carrier transport limits for 2D perovskites. Here we measured a photovoltaic efficiency of 24.5%, with exceptional stability of T 99 (time required to preserve 99% of initial photovoltaic efficiency) of >2000 hours, implying that the 3D/2D bilayer inherits the intrinsic durability of 2D perovskite without compromising efficiency.

14 SOLAR ENERGY↗
DOE OSTI2025

Tunable n- and p-Type Behavior of Ruddlesden–Popper and Dion–Jacobson 2D Perovskites

Interfacial band alignment in two-dimensional (2D)/three-dimensional (3D) perovskite heterostructures is important for maximizing separation, extraction, and collection of charge carriers, which, in turn, stabilize the perovskite layer during solar cell operation. Despite the wide use of 2D spacer cations for stabilizing perovskite solar cells, spacer cation exchange across the 2D/3D interface induces structural transformation and degradation in performance and stability. We have now examined the electrochemical and photoelectrochemical behavior of 2D Ruddlesden–Popper (RP) and Dion–Jacobson (DJ) perovskites to assess the impact of binding configuration on the interfacial charge separation and their operational stability. In-situ open circuit potential (OCP) responses of 2D perovskites under light illumination, paired with redox couples (ferrocene/ferrocenium), reveal different semiconducting polarizabilities of BA-RP (n-type) and BDA-DJ (p-type). The tunability of the Fermi energy level in 2D perovskites discussed in this study offers insight into the design of 2D/3D interfaces for optimizing charge transfer and enhancing charge neutrality and stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Candidate cosmic filament in the GJ526 field, mapped with the NIKA2 camera

Distinctive large-scale structures have been identified in the spatial distribution of optical galaxies up to redshift z ~ 1. In the more distant universe, the relationship between the dust-obscured population of star-forming galaxies observed at millimetre wavelengths and the network of cosmic filaments of dark matter apparent in all cosmological hydrodynamical simulations is still under study. Using the NIKA2 dual-band millimetre camera, we mapped a field of ~90 arcmin 2 in the direction of the star GJ526 simultaneously in its 1.15-mm and 2.0-mm continuum wavebands to investigate the nature of the quasi-alignment of five sources found ten years earlier with the MAMBO camera at 1.2 mm. We find that these sources are not clumps of a circumstellar debris disc around this star as initially hypothesized. Rather, they must be dust-obscured star-forming galaxies, or sub-millimetre galaxies (SMGs), in the distant background. The new NIKA2 map at 1.15 mm reveals a total of seven SMGs distributed in projection on the sky along a filament-like structure crossing the whole observed field. Furthermore, we show that the NIKA2 and supplemental Herschel photometric data are compatible with a model of the spectral energy distributions (SEDs) of these sources when a common redshift of 2.5 and typical values of the dust parameters for SMGs are adopted. Hence, we speculate that these SMGs might be located in a filament of the distant ‘cosmic web’. The length of this candidate cosmic filament crossing the whole map is at least 4 cMpc (comoving), and the separations between sources are between 0.25 cMpc and 1.25 cMpc at this redshift, in line with expectations from cosmological simulations. Nonetheless, further observations to determine the precise spectroscopic redshifts of these sources are required to definitively support this hypothesis of SMGs embedded in a cosmic filament of dark matter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

A Ringed Pole-on Outflow from DO Tauri Revealed by ALMA

We present new Atacama Large Millimeter/submillimeter Array (ALMA) Band 6 observations including the CO(2−1) line and 1.3 mm continuum emission from the surroundings of the young stellar object DO Tauri. The ALMA CO molecular data show three different series of rings at different radial velocities. These rings have radii around 220 and 800 au. We make individual fits to the rings and note that their centers are aligned with DO Tauri and its optical high-velocity jet. In addition, we notice that the velocity of these structures increases with the separation from the young star. We discuss the data under the hypothesis that the rings represent velocity cuts through three outflowing shells that are possibly driven by a wide-angle wind, dragging the environment material along a direction close to the line of sight (i = 19°). We estimate the dynamical ages, the mass, the momentum, and the energy of each individual outflow shell and those of the whole outflow. The results are in agreement with those found in outflows from Class II sources. We make a rough estimate for the size of the jet/wind launching region, which needs to be of ≲15 au. We report the physical characteristics of DO Tauri’s disk continuum emission (almost face-on and with a projected major axis in the north–south direction) and its velocity gradient orientation (north–south), indicative of disk rotation for a 1–2 M {sub ⊙} central star. Finally, we show a Hubble Space Telescope [S ii] image of the optical jet and report a measurement of its orientation in the plane of the sky.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Electrical Potential Investigation of Reversible Metastability and Irreversible Degradation of CdTe Solar Cells

In this paper, we report on the stability of CdTe devices with a structure of TCO/MZO/CdSeTe/CdTe/back-contact. The device showed reversible transitions between the light-soak state (LSS) with the best device efficiency and the dark-soak state (DSS) with an inferior efficiency. However, it showed an irreversible degradation state (DgS) driven by long-hour light soaking at an elevated temperature. We have investigated transitions between these three states from the perspective of the electric field by nm-resolution potential imaging across the devices using Kelvin probe force microscopy (KPFM). The results exhibit different anomalous electric field profiles. At the LSS, the electric field exhibits a main peak inside the CdSeTe layer instead of the MZO/CdSeTe heterointerface, illustrating a buried homojunction (BHJ) of the device. At the DSS, a large electric field peak at the MZO/CdSeTe interface was measured, which probably resulted in the inferior fill factor at the DSS. At the DgS, the electric field peak at the MZO/CdSeTe interface increased further and a third electric field was measured at the back contact of the device. Device modeling using COMSOL software, in alignment with both the electric field and device current-voltage curves, elucidates that a low n-doped CdSeTe in the region near the MZO/CdSeTe interface caused the BHJ in the LSS and a loss of MZO doping and/or increase of the conduction band offset spike due to long-term stress caused the increased electric field near the MZO/CdSeTe interface at the DgS.

CdTe solar cell↗
DOE OSTI2021

Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen

The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based transportation. Water photoelectrolysis has been proposed as a viable approach for generating hydrogen, provided that stable and inexpensive photocatalysts with conversion efficiencies over 10% can be discovered, synthesized at scale, and successfully deployed. While a number of first-principles studies have focused on the data-driven discovery of photocatalysts, in the absence of systematic experimental validation, the success rate of these predictions may be limited. We address this problem by developing a screening procedure with co-validation between experiment and theory to expedite the synthesis, characterization, and testing of the computationally predicted, most desirable materials. Here, starting with 70 150 compounds in the Materials Project database, the proposed protocol yielded 71 candidate photocatalysts, 11 of which were synthesized as single-phase materials. Experiments confirmed hydrogen generation and favorable band alignment for 6 of the 11 compounds, with the most promising ones belonging to the families of alkali and alkaline-earth indates and orthoplumbates. This study shows the accuracy of a nonempirical, Hubbard-corrected density-functional theory method to predict band gaps and band offsets at a fraction of the computational cost of hybrid functionals, and outlines an effective strategy to identify photocatalysts for solar hydrogen generation.

08 HYDROGEN↗
DOE OSTI2025

Reconfigurable Magnetotransport in MnBi 2 Te 4 via Gate and Magnetic Field Tuning

The intrinsic magnetic topological insulator MnBi 2 Te 4 is a promising platform for exploring quantum phases with nontrivial band topology and for enabling electrical control over coupled magnetic and electronic phase transitions. In-plane magnetic fields, in particular, offer a distinct means of tuning these properties by strengthening quantized Hall effects, enhancing surface energy gaps, and driving spin reorientation transitions. However, a systematic understanding of how such fields affect magnetotransport is limited. Here, the magnetotransport behavior of few-layer MnBi 2 Te 4 as a function of gate voltage, temperature, and magnetic field angle, with a primary focus on in-plane field effects, are investigated. A gate-tunable crossover in magnetoresistance is observed from positive to negative values under in-plane magnetic fields as the gate voltage is swept below the charge neutrality point at temperatures below the Néel temperature. The in-plane field drives a transition from the antiferromagnetic ground state to a ferromagnetic configuration with spins aligned in-plane, while simultaneously altering the electronic structure, as revealed by gate-dependent transport features. The angle-dependent measurements reveal strongly gate-tunable magnetotransport anisotropy. These results establish in-plane magnetic fields as an effective tuning parameter for modulating spin and charge transport in MnBi 2 Te 4 , advancing prospects for reconfigurable spintronic and topological devices.

MnBi 2 Te 4↗
DOE OSTI2022

Energy transfer in a type-I van der Waals heterostructure of WSe 2 /PtSe 2

Abstract Energy transfer of a van der Waals heterostructure formed by monolayers of WSe 2 and PtSe 2 is studied by steady-state photoluminescence (PL) and time-resolved transient absorption spectroscopy. The heterostructure sample is fabricated by transferring a mechanically exfoliated WSe 2 monolayer onto a PtSe 2 monolayer film obtained by chemical vapor deposition. The sample is thermally annealed to improve the interface quality. PL of the heterostructure is quenched by four times compared to the individual WSe 2 monolayer, indicating excitation transfer from WSe 2 to PtSe 2 . Femtosecond transient absorption measurements with two configurations show that both the electrons and the holes can transfer from WSe 2 to PtSe 2 on a sub-picosecond time scale, while neither can transfer from PtSe 2 to WSe 2 . These results indicate that WSe 2 and PtSe 2 monolayers form a type-I band alignment with both the conduction band minimum and the valence band maximum in the PtSe 2 layer.

Materials Science↗
DOE OSTI2025

Topological and magnetic properties of a noncollinear spin state on a honeycomb lattice in a magnetic field

Here, this paper studies the topological and magnetic properties of a noncollinear spin state on a honeycomb lattice that evolves from coplanar to ferromagnetic with a magnetic field applied along the z axis. The coplanar state is stabilized by nearest-neighbor ferromagnetic interactions, single-ion anisotropy along z, and DzyaloshinskiiMoriya interactions between next-nearest-neighbor sites. Below the critical field H$_c$ that aligns the spins, the magnetic unit cell contains six sites and the spin dynamics contains six magnon modes. Although the classical energy is degenerate with respect to the twist angle φ between nearest-neighbor spins, the dependence of the free energy on φ at low temperatures is dominated by the magnon zero-point energy, which contains extremum at φ = πl/3 for integer l. The only unique ground states GS(φ) have l = 0 or 1. For H < H$'_c$, the zero-point energy has minima at even l and the ground state is GS(0); for H$'_c$ < H < H$'_c$, the zero-point energy has minima at odd l and the ground state is GS(π/3). In GS(0), the magnon density of states exhibits five distinct topological phases with increasing field associated with the opening and closing of energy gaps between two or three magnonic bands. While the Berry curvature vanishes for the coplanar φ = 0 phase in zero field, the Berry curvature and Chern numbers exhibit signatures of the five topological phases below H$'_c$. Whereas the Berry curvature and Chern number are sensitive to changes in the magnon density of states within GS(π/3), the inelastic spectrum S(k,ω) is sensitive to changes in the intensity of the magnon modes in the different magnetic phases GS(0) and GS(π/3) rather than the five topological phases within GS(π/3).

Fishman, Randy S. [Oak Ridge National Laboratory (↗
DOE OSTI2025

High-Spectral Resolution Lidar (HSRL) Instrument Handbook

High-spectral-resolution lidar (HSRL) systems provide vertical profiles of optical depth, backscatter cross-section, depolarization, and backscatter phase function. All HSRL measurements are calibrated by reference to molecular scattering, which is measured at each point in the lidar profile. Like the Raman lidar (RL), but unlike simple backscatter lidars such as the micropulse lidar (MPL), this enables the HSRL to measure backscatter cross-sections and optical depths without prior assumptions about the scattering properties of the atmosphere. The depolarization observations allow robust discrimination between ice and water clouds. Rigorous error estimates can be computed for all measurements. A very narrow angular field of view reduces multiple scattering contributions. The small field of view, coupled with a narrow optical bandwidth, nearly eliminates noise due to scattered sunlight. The laser transmitter is a diode-pumped, frequency-doubled Nd:YAG laser. Narrow-band, single-frequency operation is provided by injection seeding with a single-frequency, cw-diode-pumped diode laser. The main laser cavity is maintained in resonance with the seed laser by adjusting the cavity length to minimize the time between the Q-switch trigger and the emission of the laser pulse. The emission wavelength is tuned via temperature control of the seed laser crystal and is locked to line #1109 of the iodine absorption spectra. Locking is accomplished by minimizing the transmission through a 2-cm-long iodine absorption cell. Use of a high-repetition-rate laser and expansion of the transmitted beam through a 400-mm telescope reduces the transmitted energy density to eye-safe levels. It is possible to look directly into the output beam without hazard. The receiver and transmitter use the same afocal telescope, simplifying the maintenance of stable alignment of the transmitter and receiver although the angular FOV is only 100 μrad. The small FOV and the 4-kHz repetition rate also limit the near-field signal strength, making it possible to record continuous profiles that start at an altitude of ~100 m and extend to 30 km using photon counting detectors. The small FOV also suppresses multiple scattering contributions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Operational stability of mixed Sn–Pb perovskite solar cells: Mechanisms, mitigation strategies, and perspectives

Mixed Sn–Pb perovskites provide the 1.2–1.3 eV narrow-bandgap absorber needed for high efficiency of all perovskite tandems, but their deployment is limited by operational instability under light. This review synthesizes mechanistic origins and recent mitigation strategies for mixed Sn–Pb perovskite solar cells. The oxidation of Sn 2+ to Sn 4+ , often driven by iodine formation under light and bias, is the primary failure pathway; it creates Sn vacancies, self-doping, and nonradiative loss. Surface/grain-boundary defects, halide migration, reactive oxygen species, and interfacial redox at charge-transport layers, along with hole accumulation from poor band alignment, further accelerate Sn–Pb perovskite degradation. Here we survey recent stability advances across additive chemistry, surface and grain-boundary passivation, buried-interface redesign with modified or alternative hole transport layers, and solvent systems that preserve Sn 2+ and correct Sn–Pb speciation for scalable coating. Together, these recent advances have enabled devices to retain 80%–90% output for hundreds to over a thousand hours. Lastly, we provide our perspectives on further improving the operational stability of Sn–Pb perovskite and solar cells.

14 SOLAR ENERGY↗
DOE OSTI2024

Structural anisotropy in Sb thin films

Sb thin films have attracted wide interest due to their tunable band structure, topological phases, high electron mobility, and thermoelectric properties. We successfully grow epitaxial Sb thin films on a closely lattice-matched GaSb(001) surface by molecular beam epitaxy. We find a novel anisotropic directional dependence on their structural, morphological, and electronic properties. The origin of the anisotropic features is elucidated using first-principles density functional theory (DFT) calculations. The growth regime of crystalline and amorphous Sb thin films was determined by mapping the surface reconstruction phase diagram of the GaSb(001) surface under Sb 2 flux, with confirmation of structural characterizations. Crystalline Sb thin films show a rhombohedral crystal structure along the rhombohedral (211) surface orientation parallel to the cubic (001) surface orientation of the GaSb substrate. At this coherent interface, Sb atoms are aligned with the GaSb lattice along the [1̄10] crystallographic direction but are not aligned well along the [110] crystallographic direction, which results in anisotropic features in reflection of high-energy electron diffraction patterns, misfit dislocation formation, surface morphology, and transport properties. Our DFT calculations show that the preferential orientation of the rhombohedral Sb (211) plane may originate from the GaSb surface, where Sb atoms align with the Ga and Sb atoms on the reconstructed surface. The formation energy calculations confirm the stability of the experimentally observed structures. Our results provide optimal film growth conditions for further studies of novel properties of Bi 1-x Sb x thin films with similar lattice parameters and an identical crystal structure, as well as functional heterostructures of them with III–V semiconductor layers along the (001) surface orientation, supported by a theoretical understanding of the anisotropic film orientation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Understanding the Effect of Lead Iodide Excess on the Performance of Methylammonium Lead Iodide Perovskite Solar Cells

The presence of unreacted lead iodide in organic-inorganic lead halide perovskite solar cells is widely correlated with an increase in power conversion efficiency. We investigate the mechanism for this increase by identifying the role of surfaces and interfaces present between methylammonium lead iodide perovskite films and excess lead iodide. We show how type I and II band alignments arising under different conditions result in either passivation of surface defects or hole injection. Through first-principles simulations of solid-solid interfaces, we find that lead iodide captures holes from methylammonium lead iodide and modulates the formation of defects in the perovskite, affecting recombination. Using surface-sensitive optical spectroscopy techniques, such as transient reflectance and time-resolved photoluminescence, we show how excess lead iodide affects the diffusion and surface recombination velocity of charge carriers in methylammonium lead iodide films. Our coupled experimental and theoretical results elucidate the role of excess lead iodide in perovskite solar cells.

14 SOLAR ENERGY↗