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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Simultaneous Observation of Carrier-Specific Redistribution and Coherent Lattice Dynamics in 2H-MoTe 2 with Femtosecond Core-Level Spectroscopy

In this study, we employ few-femtosecond extreme ultraviolet (XUV) transient absorption spectroscopy to reveal simultaneously the intra- and interband carrier relaxation and the light-induced structural dynamics in nanoscale thin films of layered 2H-MoTe 2 semiconductor. By interrogating the valence electronic structure via localized Te 4 d (39-46 eV) and Mo 4 p (35-38 eV) core levels, the relaxation of the photoexcited hole distribution is directly observed in real time. We obtain hole thermalization and cooling times of 15 ± 5 fs and 380 ± 90 fs, respectively, and an electron-hole recombination time of 1.5 ± 0.1 ps. Furthermore, excitations of coherent out-of-plane A 1g (5.1 THz) and in-plane E 1g (3.7 THz) lattice vibrations are visualized through oscillations in the XUV absorption spectra. By comparison to Bethe-Salpeter equation simulations, the spectral changes are mapped to real-space excited-state displacements of the lattice along the dominant A 1g coordinate. By directly and simultaneously probing the excited carrier distribution dynamics and accompanying femtosecond lattice displacement in 2H-MoTe 2 within a single experiment, our work provides a benchmark for understanding the interplay between electronic and structural dynamics in photoexcited nanomaterials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Synthesis of Type I PbSe/CdSe Dot-on-Plate Heterostructures with Near-Infrared Emission

Zero-dimensional PbSe quantum dots are heterogeneously nucleated and grown onto two-dimensional zincblende CdSe nanoplatelets. Electron microscopy shows ad-grown dots predominantly decorate edges and corners of the nanoplatelets. Spectroscopic characterizations relate type I electronic alignment as demonstrated via photoluminescence excitation spectroscopy enhancement of near-infrared emission. Transient photoluminescence and absorption convey ultrafast transfer of excitons to the lower energy semiconductor dots. Furthermore these structures combine benefits of large absorption cross sections of nanoplatelets and efficient near-infrared emission of PbSe with quantum confinement tuning of energy gap.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Topological surface currents accessed through reversible hydrogenation of the three-dimensional bulk

Hydrogen, the smallest and most abundant element in nature, can be efficiently incorporated within a solid and drastically modify its electronic and structural state. In most semiconductors interstitial hydrogen binds to defects and is known to be amphoteric, namely it can act either as a donor (H + ) or an acceptor (H - ) of charge, nearly always counteracting the prevailing conductivity type. Here we demonstrate that hydrogenation resolves an outstanding challenge in chalcogenide classes of three-dimensional (3D) topological insulators and magnets — the control of intrinsic bulk conduction that denies access to quantum surface transport, imposing severe thickness limits on the bulk. With electrons donated by a reversible binding of H + ions to Te(Se) chalcogens, carrier densities are reduced by over 10 20 cm -3 , allowing tuning the Fermi level into the bulk bandgap to enter surface/edge current channels without altering carrier mobility or the bandstructure. The hydrogen-tuned topological nanostructures are stable at room temperature and tunable disregarding bulk size, opening a breadth of device platforms for harnessing emergent topological states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Eco-friendly, solution-processable and efficient low-energy lighting phosphors: copper halide based hybrid semiconductors Cu 4 X 6 (L) 2 (X = Br, I) composed of covalent, ionic and coordinate bonds

A series of copper halide based inorganic–organic hybrid semiconductors have been synthesized. Structural analysis confirms that all compounds are composed of one-dimensional Cu 4 X 6 2- anionic chains that coordinate to cationic ligands via Cu–N dative bonds. Different coordination affinities of the ligands lead to two types of ligand arrangements with various structural distortions. All compounds are highly resistant to heat and moisture as a result of the combination of coordinate and ionic bonds. Low energy emission with high efficiency is achieved for these compounds and the emission energy (~552–615 nm) and color (yellow-orange) can be tuned by varying the ligand and halogen element. The electronic structure and luminescence mechanism are examined by both experimental and theoretical methods. More importantly, all compounds demonstrate good solubility in polar aprotic solvents, a desired property that is absent in all other CuX hybrid families of extended structures, which is attributed primarily to the ionic nature of this material class. Furthermore, the good solution-processability, and cost effective and easily scalable synthesis coupled with high quantum efficiencies and framework stability make these hybrid materials promising phosphors for general lighting applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Selective adsorption of atomic hydrogen on a h-BN thin film

The adsorption of atomic hydrogen on hexagonal boron nitride (h-BN) is studied using two element-specific spectroscopies, i.e., near-edge x-ray absorption fine structure (NEXAFS) spectroscopy and x-ray photoelectron spectroscopy (XPS). B K-edge NEXAFS spectra show a clear change in the energy region of the {pi}{sup *} band before and after reaction with atomic deuterium. On the other hand, N K-edge NEXAFS spectra show only a little change. B 1s XPS spectra show a distinct component at the low binding energy side of a main component, while N 1s XPS spectra show peak broadening at the high binding energy side. These experimental results are analyzed by the discrete variational X{alpha} method with a core-hole effect and are explained by a model in which hydrogen atoms are preferentially adsorbed on the B sites of h-BN. Based on the experimental and theoretical results, we propose a site-selective property of BN material on adsorption of atomic hydrogen.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Mismatch relaxation by stacking fault formation of AlN islands in AlGaN/GaN structures on m-plane GaN substrates

We study the mismatch relaxation of 2-5 nm thin elongated AlN islands formed during growth of AlGaN on bulk m-plane GaN by molecular beam epitaxy. The relaxation of these m-plane AlN layers is anisotropic and occurs through the introduction of stacking faults in [0001] planes during island coalescence, while no relaxation is observed along the perpendicular [1120] direction. This anisotropy in the mismatch relaxation and the formation of stacking faults in the AlN islands are explained by the growth mode of the AlN platelets and their coalescence along the [0001] direction.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Polarity-dependent photoemission spectra of wurtzite-type zinc oxide

The polar surfaces of wurtzite-type zinc oxide (ZnO) were characterized by x-ray photoemission spectroscopy to identify the origin of the polarity dependence of the valence band spectra. A characteristic sub-peak always appeared in the valence band spectra of the (0001) face regardless of the surface preparation conditions. It also appeared in the valence band spectra of the (1012) face, but only when the photoelectron take-off angle was parallel to the c-axis of ZnO. Our analysis demonstrates that this take-off angle dependency originates not from the surface state, photoelectron diffraction, or the presence of surfactants but from the crystal polarity.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structural properties of InN films grown on O-face ZnO(0001) by plasma-assisted molecular beam epitaxy

We study the impact of substrate temperature and layer thickness on the morphological and structural properties of InN films directly grown on O-face ZnO(0001) substrates by plasma-assisted molecular beam epitaxy. With increasing substrate temperature, an interfacial reaction between InN and ZnO takes place that eventually results in the formation of cubic In{sub 2}O{sub 3} and voids. The properties of the InN films, however, are found to be unaffected by this reaction for substrate temperatures less than 550 deg. C. In fact, both the morphological and the structural quality of InN improve with increasing substrate temperature in the range from 350 to 500 deg. C. High quality films with low threading dislocation densities are demonstrated.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Enhanced charge transfer by phenyl groups at a rubrene/C{sub 60} interface

Exciton dynamics at an interface between an electron donor, rubrene, and a C{sub 60} acceptor is studied by nonadiabatic quantum molecular dynamics simulation. Simulation results reveal an essential role of the phenyl groups in rubrene in increasing the charge-transfer rate by an order-of-magnitude. The atomistic mechanism of the enhanced charge transfer is found to be the amplification of aromatic breathing modes by the phenyl groups, which causes large fluctuations of electronic excitation energies. These findings provide insight into molecular structure design for efficient solar cells, while explaining recent experimental observations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Analysis of the AlGaN/GaN vertical bulk current on Si, sapphire, and free-standing GaN substrates

The vertical bulk (drain-bulk) current (I{sub db}) properties of analogous AlGaN/GaN hetero-structures molecular beam epitaxially grown on silicon, sapphire, and free-standing GaN (FS-GaN) have been evaluated in this paper. The experimental I{sub db} (25-300 Degree-Sign C) have been well reproduced with physical models based on a combination of Poole-Frenkel (trap assisted) and hopping (resistive) conduction mechanisms. The thermal activation energies (E{sub a}), the (soft or destructive) vertical breakdown voltage (V{sub B}), and the effect of inverting the drain-bulk polarity have also been comparatively investigated. GaN-on-FS-GaN appears to adhere to the resistive mechanism (E{sub a} = 0.35 eV at T = 25-300 Degree-Sign C; V{sub B} = 840 V), GaN-on-sapphire follows the trap assisted mechanism (E{sub a} = 2.5 eV at T > 265 Degree-Sign C; V{sub B} > 1100 V), and the GaN-on-Si is well reproduced with a combination of the two mechanisms (E{sub a} = 0.35 eV at T > 150 Degree-Sign C; V{sub B} = 420 V). Finally, the relationship between the vertical bulk current and the lateral AlGaN/GaN transistor leakage current is explored.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

The particle-gamma coincidence method: A brief introduction

Excitation energy information from particle detectors can significantly improve the analysis process of {gamma}-ray spectra and result in more detailed nuclear structure information. Therefore, a new setup at the HORUS {gamma}-ray spectrometer at the University of Cologne has been installed, housing silicon particle detectors at up to eight positions.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2013

The electronic structure of an S-pair in barrier-less metal/silicon junctions

With S atoms doping into a bulk Si, it is revealed through first principles calculations that the highly S concentrated bulk Si is metallic. S atoms can be highly doped in the bulk Si because an S-pair located face to face in adjacent Si lattice sites gains a large energy and forms sp{sup 2} + p{sub z} electronic configurations and extra donor electrons. Schottky junction will be thus barrier-less by the Si metallization, well agreeing with experimental analyses.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G{sub 0}W{sub 0} and G{sub 0}W{sub 0}+BSE approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G{sub 0}W{sub 0}+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G{sub 0}W{sub 0} quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Interface composition between Fe{sub 3}O{sub 4} nanoparticles and GaAs for spintronic applications

Recent interest in spintronic applications has necessitated the study of magnetic materials in contact with semiconductor substrates; importantly, the structure and composition of these interfaces can influence both device functionality and the magnetic properties. Nanoscale ferromagnet/semiconductor structures are of particular interest. In this study, the interface structure between a monolayer of ferromagnetic magnetite (Fe{sub 3}O{sub 4}) nanoparticles and a GaAs substrate was studied using cross-sectional transmission electron microscopy techniques. It was found that a continuous amorphous oxide interface layer separates the nanoparticles from the GaAs substrate, and that iron diffused into the interface layer forming a compositional gradient. Electron energy-loss near-edge fine structures of the O K absorption edge revealed that the amorphous oxide is composed of γ-Fe{sub 2}O{sub 3} directly underneath the Fe{sub 3}O{sub 4} nanoparticles, followed by a solid solution of Ga{sub 2}O{sub 3} and FeO and mostly Ga{sub 2}O{sub 3} when approaching the buckled oxide/substrate interface. Real-space density functional theory calculations of the dynamical form factor confirmed the experimental observations. The implication of the findings on the optimization of these structures for spin injection is discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Designing π-stacked molecular structures to control heat transport through molecular junctions

We propose and analyze a way of using π stacking to design molecular junctions that either enhance or suppress a phononic heat current, but at the same time remain conductors for an electric current. Such functionality is highly desirable in thermoelectric energy converters, as well as in other electronic components where heat dissipation should be minimized or maximized. We suggest a molecular design consisting of two masses coupled to each other with one mass coupled to each lead. By having a small coupling (spring constant) between the masses, it is possible to either reduce or perhaps more surprisingly enhance the phonon conductance. We investigate a simple model system to identify optimal parameter regimes and then use first principle calculations to extract model parameters for a number of specific molecular realizations, confirming that our proposal can indeed be realized using standard molecular building blocks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Defect characterization of proton irradiated GaAs pn-junction diodes with layers of InAs quantum dots

In order to expand the technology of III-V semiconductor devices with quantum structures to both terrestrial and space use, radiation induced defects as well as native defects generated in the quantum structures should be clarified. Electrically active defects in GaAs p{sup +}n diodes with embedded ten layers of InAs quantum dots (QDs) are investigated using Deep Level Transient Fourier Spectroscopy. Both majority carrier (electron) and minority carrier (hole) traps are characterized. In the devices of this study, GaP layers are embedded in between the QD layers to offset the compressive stress introduced during growth of InAs QDs. Devices are irradiated with high energy protons for three different fluences at room temperature in order to characterize radiation induced defects. Seven majority electron traps and one minority hole trap are found after proton irradiation. It is shown that four electron traps induced by proton irradiation increase in proportion to the fluence, whereas the EL2 trap, which appears before irradiation, is not affected by irradiation. These defects correspond to electron traps previously identified in GaAs. In addition, a 0.53 eV electron trap and a 0.14 eV hole trap are found in the QD layers before proton irradiation. It is shown that these native traps are also unaffected by irradiation. The nature of the 0.14 eV hole trap is thought to be Ga-vacancies in the GaP strain balancing layers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Overview of multi-element monolithic germanium detectors for XAFS experiments at diamond light source

An overview of multi-element monolithic germanium detectors being used at the X-ray absorption spectroscopy (XAS) beam lines at Diamond Light Source (DLS) is being reported. The hardware details and a summary of the performance of these detectors have also been provided. Recent updates about various ongoing projects being worked on to improve the performance of these detectors are summarized.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗