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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electron Energy-Loss Spectroscopy and Differential Phase Contrast Imaging with Active Decision in Multimodal Electron Microscopy: Isotopic detection at the atomic scale

Isotopic engineering provides a powerful route to control phonon behavior in crystalline solids, enabling fundamental studies of lattice dynamics and heat transport at the atomic scale. Here, we directly visualize isotope-dependent phonon propagation in epitaxial Cr 2 O 3 using aberration-corrected scanning transmission electron microscopy (STEM) combined with monochromated, high-energy-resolution electron energy-loss spectroscopy (EELS). Guided by ab initio phonon calculations, we demonstrate that optical phonon modes above 70 meV are predominantly oxygen-derived and exhibit measurable redshifts upon substitution of natural 16 O by enriched 18 O. Spatially resolved vibrational spectrum imaging reveals isotope-enriched tracer layers within Cr 2 O 3 thin films, correlating isotope concentration with phonon intensity variations and vibrational energy shifts. At the nanometer and atomic scales, vibrational EELS mapping uncovers coherent phonon propagation across isotopic interfaces, consistent with theoretical phonon density of states and dispersion relations. These results establish vibrational EELS as a quantitative probe for isotope-dependent phonon transport in materials, opening new possibilities for studying energy dissipation and lattice dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Emergent Above-Gap Photoluminescence in Molecularly Engineered Hybrid Bilayer Crystals

Bilayer crystals, built by stacking two-dimensional (2D) covalent monolayers, give rise to coupled excitonic states whose properties are constrained by fixed lattice symmetry and orientation. Replacing one covalent monolayer with a 2D molecular crystal––held together by non-covalent forces––overcomes this limitation, as molecular functional groups afford tunable in-plane lattice geometry, intermolecular spacing, and interlayer coupling, providing a powerful knob for exciton engineering. Here, in this study, we report four-atom-thick hybrid bilayer crystals (HBCs) synthesized by directly growing single-crystalline PDI molecular crystal atop WS 2 monolayers, which exhibit a robust photoluminescence (PL) peak 120 meV above the WS 2 optical band gap alongside a belowgap emission. Both peaks display strong polarization anisotropy—nearing unity for the above-gap emission—and maintain a perfectly linear power-law dependence up to an excitation density of ~10 7 mW/cm 2 , indicative of coexisting localized and delocalized excitonic states. Substituting PDI with a PTCDA monolayer on WS 2 fully quenches PL, demonstrating molecular control over excitonic emission. Lattice scale ab initio GW and GW-BSE calculations reveal a significantly hybridized bilayer band structure in PDI/WS 2 that supports interlayer excitonic species both above and below the WS 2 gap with strong polarization anisotropy, in excellent agreement with experiment. Our work introduces a molecule-based bilayer platform for the bottom-up design and control of excitonic phenomena in atomically thin optoelectronic and quantum materials.

2D materials↗
DOE OSTI2024

The Radical Atom: Mechanosynthetic 3D Printing of an Atomically Precise SPM Tip

This research effort sought to overcome current limitations in scanning probe-based atomic manipulation to enable atomically precise manufacturing (APM). Previous theoretical and experimental works on atom by atom and molecule by molecule fabrication of precise structures are limited to essentially to two-dimensions. APM will enable a paradigm shift in 21st century manufacturing practices in which every single atom in a electronic chip, device or machine can be placed in an exact and predefined position in three-dimensions. By providing a general method for generating reproducible SPM tip structure, this project will drive forward the entire field of atomically precise scanning probe microscopy, opening the door to positional control of nearly arbitrary covalent chemistry. Such control could, for example, be used in applications such as novel 2.5 or 3D microchip fabrication. The creation of a unique manufacturing method through APM has the potential to impact technologies at the theoretical limits of performance, weight, and utility including: solid-state quantum and spintronic computing systems, high efficiency optical antenna, solar power systems, defect engineered materials and extremely efficient catalysts. Although this experiment focused on pick-and-place non-scalable APM, the better understanding of the chemistry is crucial to the eventual goal of scalable APM. To place individual atoms into a specified location is a seminal aspiration of researchers and engineers in the many fields and may have early premium applications in medical devices and microelectronics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

3D track reconstruction of low-energy electrons in the MIGDAL low pressure optical time projection chamber

Here, we demonstrate three-dimensional track reconstruction of electrons in a low pressure (50 Torr) optical TPC consisting of two glass GEMs with an ITO strip readout in CF 4 and CF 4 /Ar mixtures. The reconstructed tracks show a variety of event topologies, including short tracks from photoelectrons induced by 55 Fe 5.9 keV X-rays and long tracks from gamma ray interactions and beta decays. Algorithms for event identification and track ridge detection are discussed as well as multiple methods for integrating information from the camera image and ITO waveforms with the goal of full 3D reconstruction of the track.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Quantum nanophotonic interface for tin-vacancy centers in thin-film diamond

The negatively charged tin-vacancy center in diamond (SnV − ) is an excellent solid state qubit with optically-addressable transitions and a long electron spin coherence time at elevated (∼1.7 K). However, implementing scalable quantum nodes with high-fidelity optical readout of the electron spin state requires efficient photon emission and collection from the system. Here, in this manuscript, we report a quantum photonic interface for SnV−centers based on one-dimensional photonic crystal cavities fabricated in diamond thin films. Furthermore, we provide a rigorous description of the spontaneous emission dynamics of our system, taking into account individual contributions from both the C and D transitions of the emitter. This allows for determination of Purcell factors per transition and, by extension, the C/D branching ratio SnV− zero phonon line. We observe quality factors up to ~6000 across this sample, and measure up to a 12-fold lifetime reduction, which translates into a Purcell factor of 𝐹 𝐶 =26.2±1.5 for a targeted C transition. By considering the cavity mode polarization alignment with the C and D transition dipole moments, we validate the C/D branching ratio to be 𝜂 BR =0.75±0.01, in line with previous theoretical and experimental findings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Watching Excited State Dynamics with Optical and X-ray Probes: The Excited State Dynamics of Aquocobalamin and Hydroxocobalamin

Femtosecond time-resolved X-ray absorption (XANES) at the Co K-edge, X-ray emission (XES) in the Co Kβ and valence-to-core regions, and broadband UV–vis transient absorption are combined to probe the femtosecond to picosecond sequential atomic and electronic dynamics following photoexcitation of two vitamin B12 compounds, hydroxocobalamin and aquocobalamin. Polarized XANES difference spectra allow identification of sequential structural evolution involving first the equatorial and then the axial ligands, with the latter showing rapid coherent bond elongation to the outer turning point of the excited state potential followed by recoil to a relaxed excited state structure. Time-resolved XES, especially in the valence-to-core region, along with polarized optical transient absorption suggests that the recoil results in the formation of a metal-centered excited state with a lifetime of 2–5 ps. In conclusion, this combination of methods provides a uniquely powerful tool to probe the electronic and structural dynamics of photoactive transition-metal complexes and will be applicable to a wide variety of systems.

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

Defect-induced states, defect-induced phase transition, and excitonic states in bent tungsten disulfide (WS 2 ) nanoribbons: Density functional vs. many body theory

Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons exhibit interesting properties due to reduced dimensionality, quantum confinement, and edge states, which make them suitable for various electronic and optoelectronic applications. In a previous work conducted by our group, we demonstrated that the edge bands evolved with bending can tune the optical properties for various widths of TMD nanoribbons. Defects are commonly present in 2D TMD materials, and can dramatically change the material properties. Here, in this following work, we investigate the interaction between the edge and the defect states in tungsten disulfide (WS 2 ) nanoribbons with lines of W- or S-atom vacancies defects under different bending conditions, using density functional theory (DFT). To gain understanding about the limits of density functional approximations, we compare results on band gaps and energies of defect states with quasiparticle GW. We reveal interesting semiconductor-metal phase transitions, suggesting potential applications in nanoelectronics or molecular electronics. We also calculate the optical absorption of the bent and defective nanoribbons with the many-body GW-BSE (Bethe-Salpeter equation) approach, revealing a tunable optical spectrum and diverse exciton states in the defective WS 2 nanoribbons.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The use of a digital micromirror array as a temporal gate and spatial-filtering device for laser-induced breakdown spectroscopy and laser ablation molecular isotopic spectrometry

A digital micromirror array (DMMA) is used in a simple and inexpensive approach for spatially resolved temporal gating of atomic emission detection in laser-induced breakdown spectroscopy (LIBS). Selected mirrors in the array are actuated at a time delayed from the primary laser pulse, permitting optical gating with a response time of 160 ns while using a conventional CCD detector. Detector gating is shown to decrease noise from short-lived spectroscopic background (both continuum and N II from air), improving signal-to-background ratios by 22-times for selected samples and emission lines. The utility of rapid temporal gating is also demonstrated for the optical detection of isotopes using the laser-ablation molecular isotope spectrometry (LAMIS) experiment. Additionally, optical temporal gating and spatial filtering are used to isolate regions of the laser-induced plasma, enhancing signal from molecular emission. The potential of the simple technique for use in field-portable LIBS and LAMIS experiments is explored.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Metal Halide Scaffolded Assemblies of Organic Molecules with Enhanced Emission and Room Temperature Phosphorescence

Ionically bonded organic metal halide hybrids have emerged as versatile multicomponent material systems exhibiting unique and useful properties. The unlimited combinations of organic cations and metal halides lead to the tremendous structural diversity of this class of materials, which could unlock many undiscovered properties of both organic cations and metal halides. Here we report the synthesis and characterization of a series benzoquinolinium (BZQ) metal halides with a general formula (BZQ)Pb 2 X 5 (X = Cl, Br), in which metal halides form a unique two-dimensional (2D) structure. These BZQ metal halides are found to exhibit enhanced photoluminescence and stability as compared to the pristine BZQ halides, due to the scaffolding effects of 2D metal halides. Optical characterizations and theoretical calculations reveal that BZQ + cations are responsible for the emissions in these hybrid materials. Changing the halide from Cl to Br introduces heavy atom effects, resulting in yellow room temperature phosphorescence (RTP) from BZQ + cations.

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

Dynamical criticality of spin-shear coupling in van der Waals antiferromagnets

Abstract The interplay between a multitude of electronic, spin, and lattice degrees of freedom underlies the complex phase diagrams of quantum materials. Layer stacking in van der Waals (vdW) heterostructures is responsible for exotic electronic and magnetic properties, which inspires stacking control of two-dimensional magnetism. Beyond the interplay between stacking order and interlayer magnetism, we discover a spin-shear coupling mechanism in which a subtle shear of the atomic layers can have a profound effect on the intralayer magnetic order in a family of vdW antiferromagnets. Using time-resolved X-ray diffraction and optical linear dichroism measurements, interlayer shear is identified as the primary structural degree of freedom that couples with magnetic order. The recovery times of both shear and magnetic order upon optical excitation diverge at the magnetic ordering temperature with the same critical exponent. The time-dependent Ginzburg-Landau theory shows that this concurrent critical slowing down arises from a linear coupling of the interlayer shear to the magnetic order, which is dictated by the broken mirror symmetry intrinsic to the monoclinic stacking. Our results highlight the importance of interlayer shear in ultrafast control of magnetic order via spin-mechanical coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2024

GPAW: An open Python package for electronic structure calculations

We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density functional theory (DFT) equations using three different wave-function representations, namely real-space grids, plane waves, and numerical atomic orbitals. The three representations are complementary and mutually independent and can be connected by transformations via the real-space grid. This multi-basis feature renders GPAW highly versatile and unique among similar codes. By virtue of its modular structure, the GPAW code constitutes an ideal platform for the implementation of new features and methodologies. Moreover, it is well integrated with the Atomic Simulation Environment (ASE), providing a flexible and dynamic user interface. In addition to ground-state DFT calculations, GPAW supports many-body GW band structures, optical excitations from the Bethe–Salpeter Equation, variational calculations of excited states in molecules and solids via direct optimization, and real-time propagation of the Kohn–Sham equations within time-dependent DFT. A range of more advanced methods to describe magnetic excitations and non-collinear magnetism in solids are also now available. In addition, GPAW can calculate non-linear optical tensors of solids, charged crystal point defects, and much more. Recently, support for graphics processing unit (GPU) acceleration has been achieved with minor modifications to the GPAW code thanks to the CuPy library. We end the review with an outlook, describing some future plans for GPAW.

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

Nano-infrared imaging of epitaxial graphene on SiC revealing doping and thickness inhomogeneities

Here, we report on a nano-infrared (IR) imaging and spectroscopy study of epitaxial graphene on silicon carbide (SiC) by using scattering-type scanning near-field optical microscopy (s-SNOM). With nano-IR imaging, we reveal in real space microscopic domains with distinct IR contrasts. By analyzing the nano-IR, atomic force microscopy, and scanning tunneling microscopy imaging data, we conclude that the imaged domains correspond to single-layer graphene, bilayer graphene (BLG), and higher-doped BLG. With nano-IR spectroscopy, we find that graphene can screen the SiC phonon resonance, and the screening is stronger at more conductive sample regions. Our work offers insights into the rich surface properties of epitaxial graphene and demonstrates s-SNOM as an efficient and effective tool in characterizing graphene and possibly other two-dimensional materials.

2D materials↗
DOE OSTI2020

Laser-Produced Coherent X-ray Sources. Final report

This is the final report for the DOE-AMO DE-FG02-05ER15663 grant. Using a high-peak-power laser system at the Extreme Light Laboratory of the University of Nebraska-Lincoln, we develop novel femtosecond radiation sources and use them to investigate ultrafast photo-induced processes. Pulses of high energy electrons and x-rays are generated when an optical pulse is focused to ultra-high intensity. The radiation is used to probe the evolution of matter under highly non-equilibrium conditions with atomic-scale temporal and spatial resolution. Moreover, the facility is small enough to fit in a university laboratory and is operated by graduate students and postdocs.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Post irradiation examination of a uranium-zirconium hydride TRIGA fuel element

Low-enriched (LEU) U-ZrH fuel, with a 235 U content less than 20% of the total uranium, is being evaluated for possible use in different types of reactors, including space nuclear systems, light water reactors (LWRs) and micro-reactors. As a result, it is beneficial to better understand the macrostructural and microstructural changes that occur in this fuel during irradiation. This paper reports the results of the post irradiation examination of an LEU U-ZrH fuel element (30 wt.% U, <20% 235 U) using neutron radiography, precision gamma scanning, chemical analysis, optical metallography and scanning electron microscopy combined with energy dispersive spectroscopy and wavelength dispersive spectroscopy, where the fuel element was irradiated in a Training, Research, Isotope, General Atomics (TRIGA) reactor. Results of microstructural characterization indicated some dehydriding and cracking of the U-ZrH fuel occurred during irradiation; an axial and radial burnup gradient existed in the fuel during irradiation, as measured by gamma scanning and chemical analysis; negligible microstructural changes transpired during irradiation, based on comparison of irradiated and as-fabricated U-ZrH fuel microstructures; and, negligible, fission product-rich, phases could be resolved in a U-ZrH fuel that was irradiated to a calculated 20% depletion of 235 U.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

On the Stark Effect of the O I 777-nm Triplet in Plasma and Laser Fields

The O I 777-nm triplet transition is often used for plasma density diagnostics. It is also employed in nonlinear optics setups for producing quasi-comb structures when pumped by a near-resonant laser field. Here, we apply computer simulations to situations of the radiating atom subjected to the plasma microfields, laser fields, and both perturbations together. Our results, in particular, resolve a controversy related to the spectral line anomalously broadened in some laser-produced plasmas. The importance of using time-dependent density matrix is discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Dipole condensates in tilted Bose-Hubbard chains

Here we study the quantum phase diagram of a Bose-Hubbard chain whose dynamics conserves both a boson number and boson dipole moment, a situation which can arise in strongly tilted optical lattices. The conservation of the dipole moment has a dramatic effect on the phase diagram, which we analyze by combining a field theory analysis with DMRG simulations. In the thermodynamic limit, the phase diagram is dominated by various types of incompressible dipolar condensates. In finite-sized systems, however, it may be possible to stabilize a Bose-Einstein insulator: an exotic compressible phase which is insulating, despite the absence of a charge gap. We suggest several ways by which these exotic phases can be identified in near-term cold-atom experiments.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗