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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Solid-State Syntheses, Crystallographic Spatial Disorders, Thermal Behaviors, and Bandgaps of Hybrid Organic-Inorganic Manganese Halides: A2Mn(Cl/Br)4 (A = NH4+, C(NH2)3+, & C3H4N2+)

By systematically optimizing solid-state synthesis via the concerted use of differential scanning calorimetry and in-situ variable-temperature X-ray diffraction, we report the discovery of four new hybrid organic-inorganic manganese halides A2Mn(Cl/Br)4 (A = NH4+, C(NH2)3+, C3H4N2+), with emphasis on how the organic fragment geometry, polarity, and electron-donating properties influence crystallographic spatial disorders, thermal behaviors, and optical band gaps. With a nonpolar tetrahedral cation, as in (NH4)2MnCl4 (P21/c, mP30) or (NH4)2MnBr4 (C2/c, mC180), the direct optical bandgaps (4.36–4.28 eV) are wider than those with an organic nonpolar planar geometry, as in (C(NH2)3)2MnBr4 (P21/c, mP300, 4.07 eV), or an organic polar planar geometry, as in (C3H4N2+)2MnBr4 (I41/a, tI384, 4.05 eV). Furthermore, the organic components affect the spatial arrangement and dimensionality of the resulting inorganic frameworks comprised of Mn(Cl/Br)6 octahedra, with varying distortions, or spatially disordered MnBr4 tetrahedra. These resulting trends, coupled with the systematic investigation into synthesis, and the motivation behind elucidating the nuanced role of the organic cation, altogether expand upon the phase-space of hybrid materials beyond perovskites and demonstrate the potential for a rational design of hybrid materials with tailored optoelectronic functionalities for advanced energy applications.

Lee, Shannon J.↗
DOE OSTI2025

A-Cation-Dependent Structure–Optical Property Relationships of Halide Perovskite Heterostructures with Complex Interfaces

Halide perovskite heterostructures offer promising interfacial interactions for energy conversion, yet challenges in synthesizing structurally well-defined systems limit detailed investigations into structure–property relationships. In this article, we report the synthesis of compositionally controlled 3D/3D and 3D/2D halide perovskite heterostructures using evaporation crystallization-polymer pen lithography (EC-PPL) and a single-particle analysis of their properties. By systematically varying A-site cation combinations and crystal dimensions, we show that heterointerfaces induce local lattice distortions that modulate vibrational dynamics and electron-phonon coupling. These interfacial effects result in significantly extended carrier lifetimes compared to compositionally similar pure phases. Raman spectroscopy, temperature-dependent photoluminescence, and power-dependent emission analysis reveal that localized structural modulations at the interface govern exciton-phonon interactions. These effects are magnified in smaller crystals due to increased interfacial contributions. Our findings highlight the critical role of interface-driven lattice control in tuning the optoelectronic properties of halide perovskites and provide design principles for engineering heterostructures in next-generation optoelectronic devices.

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

Deconstructing Chirality: Probing Local and Nonlocal Effects in Azobenzene Derivatives with X-ray Circular Dichroism

Resolving molecular chirality on the atomic scale remains a critical challenge in chemistry. Conventional Optical Circular Dichroism spectroscopy often overlooks subtle and localized structural features. Here, we computationally investigate site-specific X-ray circular dichroism (XCD) across a series of trans-azobenzene derivatives to deconstruct and interpret chiroptical signals at the atomic level. Our modeling reveals that XCD is capable of distinguishing dichroic contributions arising from both a local chiral center and a global molecular twist, revealing their intricate interplay and potential for constructive or destructive interference. We show that sterically induced global distortions can dominate the XCD signal in some cases, even suppressing the response from the chiral center itself. This insight suggests a new molecular design principle for tuning the chiroptical activity, which we extend by proposing strategies to achieve unidirectional photoisomerization through steric gearing. Altogether, this work establishes a quantitative framework for engineering chiroptical responses, laying the foundation for the design of functional chiral systems utilizing principles of unidirectional molecular motor-like conformational dynamics.

X-ray spectroscopy↗
DOE OSTI2025

Optical Activity of Chiral Excitons

Recent activity in the area of chiroptical phenomena has been focused on the connection between structural asymmetry, electron spin configuration and light/matter interactions in chiral semiconductors. In these systems, spin‐splitting phenomena emerge due to inversion symmetry breaking and the presence of extended electronic states, yet the connection to chiroptical phenomena is lacking. Here, in this study, we develop an analytical effective mass model of chiral excitons, parameterized by density functional theory. The model accounts for parity mixing of the band edge Bloch functions resulting from polar distortions, resulting in allowed magnetic dipole transitions. Through the study of a prototypical chiral 2D hybrid perovskite semiconductor, we show that circular dichroism of the chiral exciton and its interband continuum emerges from spin‐splitting via cross‐coupling of Rashba‐like and chiral/helical spin‐texture components. To demonstrate the generality of our approach, and as a counterpoint, we apply our model to describe chiroptical properties of three‐dimensionally confined excitons in perovskite nanocrystals that occur without chiral lattice distortions.

14 SOLAR ENERGY↗
DOE OSTI2024

Vibration Studies for the CLARA Interferometer

The purpose of the CLARA experiment is to study the nature of undulator radiation emitted by single electrons circulating in the IOTA storage ring. The classical and quantum properties of the radiation are investigated by measuring its coherence length, intensity fluctuations and time correlations. The experiment took data in IOTA Run 4 (2022-2023). The key component of the apparatus is a Mach-Zehnder interferometer (MZI), in which the optical length of one of the arms can be precisely controlled. For some measurements, the fine regulation of the arm length must be smaller than the radiation wavelength. For this reason, the apparatus is particularly sensitive to mechanical vibrations. In this note, we model and measure the effect of vibrations on the performance of the MZI under various conditions. Several improvements of the setup were implemented to minimize systematic distortions of the observed interference patterns. In this report, we present a mathematical model of the effect of mechanical vibrations on observed detector and coincidence rates. We also describe the measurements that were made to estimate the magnitude and spectra of rate fluctuations and their sources in the CLARA MZI under various conditions. Finally, we estimate the magnitude of arm length fluctuations and we deduce the sensitivity to coincidence-rate variations in our apparatus.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Analysis of hydrogen and lithium isotopes using Laser-Induced Breakdown Spectroscopy

The detection and quantification of hydrogen (1,2,3H) and lithium (6,7Li) isotopes are critical to several energy and defense application areas, including hydrogen storage, nuclear forensics, and safeguards/non-proliferation. In this context, laser-induced breakdown spectroscopy (LIBS) is very promising and it comes with certain advantages such as rapid detection, and standoff capability. Although LIBS provides experimental simplicity and is capable of detecting all elements in the periodic table in any phase (solid, liquid, or gas), there exist certain challenges for isotopic analyses of H and Li due to spectral broadening, the presence of closely spaced fine and hyperfine structures, and line distortion effects (e.g., self-absorption and self-reversal) present in laser-produced plasmas. This article reports recent developments in H and Li isotopic analysis using LIBS, and existing challenges.

(020.3260) Isotope shifts, (140.3440) Laser-induce↗
DOE OSTI2025

Anisotropic structure and optical engineering of strontium titanate and zirconia responding to sequential hydrogen and helium irradiation

Unraveling the correlation between strain engineering with anisotropic optical properties via nanoscale defects gradually evolved into a strategy for fundamental studies and technological applications, yet it remains understudied in functional complex oxides compared to metals and semiconductors. Here, the methodology of strain engineering for the determination of the lattice parameters, parallel/normal to the sample surface, in the individual layers of single-crystalline superlattices is derived, which is based on analysis of high-angle X-ray diffraction measurements in combination with diffraction reciprocal space mapping. With modeling that takes into account the effect of elastic properties, two elastically anisotropic materials, SrTiO 3 and ZrO 2 , have been compared in terms of defect-induced elastic strain caused by individual and sequential H + and He 2+ irradiation. The anisotropic lattice swelling with corresponding refractive index, and obstructive behavior of elastic strain recovery are demonstrated in SrTiO 3 , while approaching strain behaviors accompanied by isotropic refractive index distribution in both orientations are confirmed in ZrO 2 . Under sequential He 2+ /H + irradiation, pre-existing He-vacancy complexes acted as vacancy traps, preferentially capturing H + clusters to induce lattice distortion and enhance absorption. Nanohardness increments (ΔH) calculated by the DBH model matched nanoindentation results, confirming that sequential irradiation generated higher indentation yield stress than individual irradiations.

Anisotropic expansion↗
DOE OSTI2025

Unequal {110} Facets: The Potential Role of Intraparticle Heterogeneity and Facet Termination in Photoelectrochemical Activity of Single BiVO 4 Particles

BiVO 4 photoanodes are promising for solar water splitting, with photogenerated electrons and holes preferentially reacting at top {010} and lateral {110} facets, respectively. However, the mechanisms driving this facet-dependent reactivity remain unclear. Here, in this study, we investigate facet-dependent photocurrent and material heterogeneity using correlative scanning photoelectrochemical microscopy (SPCM), electron beam induced current (EBIC) mapping, and mid-IR scattering scanning near-field optical microscopy (s-SNOM). SPCM measurements of 62 BiVO 4 particles confirmed higher photocurrents at lateral {110} facets compared to top {010} facets, but unexpectedly revealed variations in photocurrent among lateral facets within the same particle. Variations in lateral facet surface termination could explain the intraparticle-level reactivity heterogeneity, consistent with theoretical predictions. Nano-FTIR spectroscopy and Raman microspectroscopy indicated significant materials chemistry heterogeneity within individual particles and facets that could be attributed to variations in lattice vibration distortions that enhance the overlap between Bi 6s and O 2p orbitals. The increased orbital overlap is significant as it potentially increases hole mobility in the valence band and potentially explains the lateral facet-dependent charge separation efficiency observed in photocurrent maps. Facet-dependent electrical and EBIC measurements showed no space charge regions at interfacet junctions or metal-BiVO 4 contacts under vacuum, suggesting that photogenerated holes beneath top {010} facets are unlikely to transport to lateral {110} facets to drive water/sulfite oxidation. These findings indicate the potential influence of distinct bulk properties and surface termination chemistries across different particles and facets, highlighting the importance of carefully controlling defects and surface chemistry during sample growth to optimize photocatalytic performance.

BiVO4↗
DOE OSTI2025

Replication Data for: Deconstructing Chirality: Probing Local and Non-local Effects in Azobenzene Derivatives with X-ray Circular Dichroism

Resolving molecular chirality at the atomic scale remains a critical challenge in chemistry. Conventional Optical Circular Dichroism spectroscopy often overlooks subtle and localized structural features. Here, we computationally investigate site-specific X-ray Circular Dichroism (XCD) across a series of trans-azobenzene derivatives to deconstruct and interpret chiroptical signals at the atomic level. Our modeling reveals that XCD is capable of distinguishing dichroic contributions arising from both a local chiral center and global molecular twist, revealing their intricate interplay and potential for constructive or destructive interference. We show that sterically-induced global distortions can dominate the XCD signal in some cases, even suppressing the response from the chiral center itself. This insight suggests a new molecular design principle for tuning chiroptical activity, which we extend by proposing strategies to achieve unidirectional photoisomerization through steric gearing. Altogether, this work establishes a quantitative framework for engineering chiroptical responses, laying the foundation for the design of functional chiral systems utilizing principles of unidirectional molecular motor-like conformational dynamics.

Chemistry↗
DOE OSTI2025

Polymorphism and Phase Control in Dion–Jacobson 2D 3-(Aminomethyl)piperidinium-Based Metal Iodide Perovskites

Two-dimensional halide perovskites exhibit rich structural diversity and tunable optoelectronic properties, making them promising materials for energy, sensing, and photonic applications. In this work, we report the structural mapping of four distinct polymorphs, γ (P2 1 /c), β (P4/mbm), α (P4/mmm), and δ (Cmcm) in the two-dimensional iodoplumbate, iodostannate, and iodogermanate perovskite so-called Dion-Jacobson series (3AMP)MI4 (M = Sn, Pb, Ge), where 3AMP is 3-(aminomethyl)piperidinium. The phases exhibit systematic evolution in octahedral distortion, lattice symmetry, and metal–halide geometry, enabling structural control over optoelectronic properties. Notably, the α-phase of (3AMP)SnI 4 represents a rare, ambient-stable, high-symmetry structure for Sn-based perovskites, without a phase transition down to 100 K. Variable-temperature single-crystal diffraction, powder x-ray diffraction (PXRD), and calorimetry reveal metal- and temperature-dependent polymorph interconversions, including the emergence of long range supercell reflections in Pb-rich compositions at low temperature. Optical spectroscopy and photoelectron yield spectroscopy confirm band gap tunability and band alignment trends, highlighting symmetry-dependent shifts and anomalous band gap bowing in mixed-metal systems, verified by electronic structure calculations. Calculations additionally indicate that the higher symmetry phases have reduced electron and hole effective masses compared to the lower symmetry phases.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Stacked-mosaic amplifier and diode delivery concept for kJ-class inertial fusion energy laser driver

We report on a laser amplifier architecture designed as a modular element for scaling to multi-megajoule laser facilities intended for inertial fusion energy (IFE) power plants. This kilojoule-class module features a stacked mosaic of gain media integrated with a diode delivery system for efficient optical pumping of the mosaic-structured gain medium, enabling high-repetition-rate operation at high wall plug efficiencies, necessary for an IFE driver. Details of a diode delivery system capable of pumping the mosaic architecture are presented. Comprehensive numerical modeling demonstrates that the stacked-mosaic approach reduces transverse gain by five orders of magnitude compared to a conventional full-aperture Yb:YAG based amplifier, substantially suppressing transverse amplified spontaneous emission (TASE) and enabling enhanced longitudinal energy extraction. Detailed analysis of thermal management and wavefront distortion in a 4 × 4 mosaic array indicates that temperature gradients and thermally induced aberrations are effectively controlled using gas cooling and commercially available phase-plate and deformable mirror technologies. We further discuss the applicability of a stacked-mosaic architecture to direct-drive IFE schemes, where broad spectral bandwidth is critical, and its compatibility with frequency conversion modules for up-conversion to blue wavelengths. Finally, an example point design for a 10 kJ, 10 Hz Yb:YAG module operating at 175 K with wall-plug efficiency exceeding 10 % is presented, underscoring the feasibility of this approach for next-generation high-energy lasers for IFE drivers. The results establish the stacked-mosaic amplifier as a scalable, robust platform not only for IFE but also for a broad range of advanced scientific and industrial laser applications.

Lasers↗
DOE OSTI2024

Incorporation of rare earth elements $\text{Sc}$, $\text{Y}$ and $\text{La}$ into gibbsite

Rare earth elements (REE) are increasingly critical resources in technological applications, but the current understanding of their separation by uptake into minerals remains limited. We examined the adsorption and solubilization of scandium (Sc), yttrium (Y), and lanthanum (La) into aluminum hydroxide (gibbsite, Al(OH) 3 ). Based on spectroscopic investigations such as inductively coupled plasma-optical emission spectroscopy (ICP-OES) and time of flight-secondary ion mass spectrometry (ToF-SIMS), only Sc exhibited favorable incorporation and adsorption (0.66 and 0.06 atom%, respectively). Analysis of solid state 45 Sc magic angle spinning-nuclear magnetic resonance spectroscopy (MAS-NMR) indicated that Sc exhibits an octahedral coordination consistent with isolated substitutions for Al in the gibbsite structure, leading to a increase in lattice constants detectable by X-ray diffraction. Density functional theory (DFT) calculations reinforced this interpretation by reproducing the detected structural distortion as well as demonstrating the relatively favorable energetic basis for Sc incorporation into gibbsite by substitution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Feeling the Strain: Quantifying Ligand Deformation in Photosynthesis

Structural distortion of protein-bound ligands can play a critical role in enzyme function by tuning the electronic and chemical properties of the ligand molecule. However, quantifying these effects is difficult due to the limited resolution of protein structures and the difficulty of generating accurate structural restrains for non-protein ligands. Here, we seek to quantify these effects through a statistical analysis of ligand distortion in Chlorophyll (Chl) proteins (CP), where ring deformation is thought to play a role in energy and electron transfer. To assess the accuracy of ring-deformation estimates from available structural data, we take advantage of the C 2 symmetry of Photosystem II (PSII), comparing ring-deformation estimates for equivalent sites both within and between 113 distinct X-ray and Cryogenic electron microscopy (CryoEM) PSII structures. Significantly, we find that several deformation modes exhibit considerable variability in predictions, even for equivalent monomers, down to 2 Å resolution, to an extent that probably prevents their utilization in optical calculations. We further find that refinement restrains play a critical role in determining deformation values to resolution as low as 2 Å. However, for those modes that are well-resolved in the structural data, ring deformation in PSII is strongly conserved across all species tested, from cyanobacteria to algae. Furthermore, these results highlight both the opportunities and limitations inherent in the structure-based analysis of the bioenergetic and optical properties of CPs and other protein-ligand complexes.

14 SOLAR ENERGY↗
DOE OSTI2026

Carbon doping in GeTe drives differences in local structure and properties

Advances in low-power, energy-efficient information storage and computing require understanding and controlling the atomic and nanoscale structures of functional materials, such as phase-change materials. Phase-change memory technology enables nonvolatile, low-power memory in devices by storing information through reversible changes in a phase-change material's atomic structure (i.e., transformations between amorphous and crystalline phases) that have corresponding changes in properties, including electronic resistivity and optical reflectivity. Here, we apply complementary X-ray absorption spectroscopy and X-ray pair distribution function analyses to experimentally identify the local- and medium-range atomic structure differences of GeTe and C-doped GeTe thin films. Upon controlled heating, composition- and temperature-dependent atomic structure evolution in GeTe and C-doped GeTe films shows differences in bonding behavior and local structure that directly influence crystallization onset temperature. We find that the introduction of C interrupts Ge–Ge bonds in amorphous GeTe, altering the as-deposited structure to be more similar to the distorted rocksalt structure of crystalline α–GeTe. The change alters the response of the amorphous atomic structure to heating and also lowers the crystallization onset temperature, from 230 °C in GeTe to 220 °C in the C-doped film. The combined insights from both X-ray techniques provide understanding of structural transformations that enables the development and optimization of next-generation memory and computing materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Portable Distortion Free Large Solid Angle Coverage Detector

Neutron single crystal diffractometers require large solid angle coverage for optimum performance. This can be achieved by tiling flat detectors in a cylindrical or spherical geometry, but results in large gaps in detector coverage and parallax distortion. The detector edges exhibit degraded resolution, distortion, and gamma rejection. Since the detector edge regions are a significant fraction of the detector active area, they must be removed from the experimental data set, requiring extra beam time to collect enough analysis data. A spherical detector with a continuous surface would effectively address this issue while eliminating most boundary ‘dead’ areas. Here we report on the development of a novel hemispherical shaped neutron detector using seamlessly tiled readout modules to form the desired shape. The heart of the detector is a specially developed curved neutron scintillator coupled to high resolution silicon photomultiplier (SiPM) Anger cameras via custom made fiber optic tapers (FOTs). The detector has been assembled and initial tests have been conducted at the High Flux Isotope Reactor (HFIR) beamlines at Oak Ridge National Laboratory (ORNL). Here, in this work, we describe details of the scintillator design, fabrication and characterization, evaluation of individual detector modules, the details of the detector design implementation, and evaluation of the assembled detector at ORNL beamlines.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Command of three-dimensional solitary waves via photopatterning

Multidimensional solitons are prevalent in numerous research fields. In orientationally ordered soft matter system, three-dimensional director solitons exemplify the localized distortion of molecular orientation. However, their precise manipulation remains challenging due to unpredictable and uncontrolled generation. Here, we utilize preimposed programmable photopatterning in nematics to control the kinetics of director solitons. This enables both unidirectional and bidirectional generation at specific locations and times, confinement within micron-scaled patterns of diverse shapes, and directed propagation along predefined trajectories. A focused dynamical model provides insight into the origins of these solitons and aligns closely with experimental observations, underscoring the pivotal role of anchoring conditions in soliton manipulation. Our findings pave the way for diverse fundamental research avenues and promising applications, including microcargo transportation and optical information processing.

Science & Technology - Other Topics↗
DOE OSTI2024

Deep learning-based temporal deconvolution for photon time-of-flight distribution retrieval

The acquisition of the time of flight (ToF) of photons has found numerous applications in the biomedical field. Over the last decades, a few strategies have been proposed to deconvolve the temporal instrument response function (IRF) that distorts the experimental time-resolved data. However, these methods require burdensome computational strategies and regularization terms to mitigate noise contributions. Herein, we propose a deep learning model specifically to perform the deconvolution task in fluorescence lifetime imaging (FLI). The model is trained and validated with representative simulated FLI data with the goal of retrieving the true photon ToF distribution. Its performance and robustness are validated with well-controlled in vitro experiments using three time-resolved imaging modalities with markedly different temporal IRFs. The model aptitude is further established with in vivo preclinical investigation. Overall, these in vitro and in vivo validations demonstrate the flexibility and accuracy of deep learning model-based deconvolution in time-resolved FLI and diffuse optical imaging.

Pandey, Vikas (ORCID:0000000154771095)↗