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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Substrate effect on the electronic structures of CuPc/graphene interfaces

The interfacial electronic structures of copper phthalocyanine (CuPc) deposited on a single-layer graphene (SLG) film prepared on Cu and SiO{sub 2} substrates (SLG/Cu and SLG/SiO{sub 2}) were investigated using ultraviolet photoelectron spectroscopy. The ionization energy of CuPc on SLG/Cu and SLG/SiO{sub 2} substrate is, respectively, 5.62 eV and 4.97 eV. The energy level alignments at the two interfaces were estimated. The results revealed that the height of the electron (hole) injection barriers are 1.20 (1.10) and 1.38 (0.92) eV at CuPc/SLG/Cu and CuPc/SLG/SiO{sub 2} interfaces, respectively.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Nanocrystalline-Si-dot multi-layers fabrication by chemical vapor deposition with H-plasma surface treatment and evaluation of structure and quantum confinement effects

100-nm-thick nanocrystalline silicon (nano-Si)-dot multi-layers on a Si substrate were fabricated by the sequential repetition of H-plasma surface treatment, chemical vapor deposition, and surface oxidation, for over 120 times. The diameter of the nano-Si dots was 5–6 nm, as confirmed by both the transmission electron microscopy and X-ray diffraction analysis. The annealing process was important to improve the crystallinity of the nano-Si dot. We investigated quantum confinement effects by Raman spectroscopy and photoluminescence (PL) measurements. Based on the experimental results, we simulated the Raman spectrum using a phenomenological model. Consequently, the strain induced in the nano-Si dots was estimated by comparing the experimental and simulated results. Taking the estimated strain value into consideration, the band gap modulation was measured, and the diameter of the nano-Si dots was calculated to be 5.6 nm by using PL. The relaxation of the q ∼ 0 selection rule model for the nano-Si dots is believed to be important to explain both the phenomena of peak broadening on the low-wavenumber side observed in Raman spectra and the blue shift observed in PL measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Post magnetic field annealing effect on magnetic and structural properties of Co{sub 80}Pt{sub 20} nanowires and nanotubes fabricated by electrochemical method

Highly ordered Co{sub 80}Pt{sub 20} nanowires (NWs) and nanotubes (NTs) have been synthesized by low cost DC electrochemical deposition method with constant stirring during the fabrication process in anodic aluminum oxide nano-templates with average pore diameter of about 200 nm. The structural and magnetic properties of nanostructures have been investigated before and after simple and magnetic field annealing. Magnetic field of 1 T has been applied during annealing process in the direction perpendicular to NWs and NTs axis. X-Ray Diffraction analysis shows face centered cubic (fcc) as the dominant phase for Co{sub 80}Pt{sub 20} NWs and post annealing led to better crystallinity with retained fcc phase. Furthermore, magnetic properties, including saturation magnetization (M{sub s}), squareness ratio (M{sub r}/M{sub s}), and coercivity (H{sub c}), have been investigated as a function of annealing temperature by Vibrating Sample Magnetometer.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Effect of sintering on structural and dielectric properties of PLZT ferroelectrics

Here we report synthesis of (Pb{sub 0.93}La{sub 0.07}Zr{sub 0.6}Ti{sub 0.4}O{sub 3}) PLZT by chemical co-precipitation route. The precipitate obtained was subjected to different processing methods namely furnace sintering and hot press sintering. The product obtained was characterized using X-ray diffraction and dielectric measurements techniques. The dielectric properties obtained are correlated with the structural properties of PLZT.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Effect of the band structure of InGaN/GaN quantum well on the surface plasmon enhanced light-emitting diodes

The spontaneous emission (SE) of InGaN/GaN quantum well (QW) structure with silver(Ag) coated on the n-GaN layer has been investigated by using six-by-six K-P method taking into account the electron-hole band structures, the photon density of states of surface plasmon polariton (SPP), and the evanescent fields of SPP. The SE into SPP mode can be remarkably enhanced due to the increase of electron-hole pairs near the Ag by modulating the InGaN/GaN QW structure or increasing the carrier injection. However, the ratio between the total SE rates into SPP mode and free space will approach to saturation or slightly decrease for the optimized structures with various distances between Ag film and QW layer at a high injection carrier density. Furthermore, the Ga-face QW structure has a higher SE rate than the N-face QW structure due to the overlap region of electron-hole pairs nearer to the Ag film.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of annealing on structural and optical properties of sol-gel prepared Cd doped ZnO thin films

Zn{sub 1-x}Cd{sub x}O thin films have been prepared by sol-gel spin coating method. Structural analysis shows that the Cd substitution into the wutrzite ZnO lattice is achieved up to about 20 mol %. The optical band gap is found to decrease with the increase in Cd content. Increase in the annealing temperature up to a certain critical temperature leads to band gap narrowing because of the proper substitution of Zn by Cd and thereafter the band gap increases due to Cd re-evaporation from the lattice sites. This critical temperature lowers down with the increase in Cd doping concentration. The resistivity decreases with the increase in Cd content and increases with the increase in annealing temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effects of the local structure dependence of evaporation fields on field evaporation behavior

Accurate three dimensional reconstructions of atomic positions and full quantification of the information contained in atom probe microscopy data rely on understanding the physical processes taking place during field evaporation of atoms from needle-shaped specimens. However, the modeling framework for atom probe microscopy has only limited quantitative justification. Building on the continuum field models previously developed, we introduce a more physical approach with the selection of evaporation events based on density functional theory calculations. This model reproduces key features observed experimentally in terms of sequence of evaporation, evaporation maps, and depth resolution, and provides insights into the physical limit for spatial resolution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Effect of water on structure and dynamics of [BMIM][PF{sub 6}] ionic liquid: An all-atom molecular dynamics simulation investigation

Composition dependent structural and dynamical properties of aqueous hydrophobic 1-butyl-3-methylimidazolium hexafluorophosphate ([BMIM][PF{sub 6}]) ionic liquid (IL) have been investigated by using all-atom molecular dynamics simulation. We observe that addition of water does not increase significant number of dissociated ions in the solution over the pure state. As a consequence, self-diffusion coefficient of the cation and anion is comparable to each other at all water concentration similar to that is observed for the pure state. Voronoi polyhedra analysis exhibits strong dependence on the local environment of IL concentration. Void and neck distributions in Voronoi tessellation are approximately Gaussian for pure IL but upon subsequent addition of water, we observe deviation from the Gaussian behaviour with an asymmetric broadening with long tail of exponential decay at large void radius, particularly at higher water concentrations. The increase in void space and neck size at higher water concentration facilitates ionic motion, thus, decreasing dynamical heterogeneity and IL reorientation time and increases self-diffusion coefficient significantly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

GASEOUS STRUCTURES IN BARRED GALAXIES: EFFECTS OF THE BAR STRENGTH

Using hydrodynamic simulations, we investigate the physical properties of gaseous substructures in barred galaxies and their relationships with the bar strength. The gaseous medium is assumed to be isothermal and unmagnetized. The bar potential is modeled as a Ferrers prolate with index n. To explore situations with differing bar strength, we vary the bar mass f{sub bar} relative to the spheroidal component as well as its aspect ratio R. We derive expressions as functions of f{sub bar} and R for the bar strength Q{sub b} and the radius r(Q{sub b} ) where the maximum bar torque occurs. When applied to observations, these expressions suggest that bars in real galaxies are most likely to have f{sub bar} {approx} 0.25-0.50 and n {approx}< 1. Dust lanes approximately follow one of the x{sub 1}-orbits and tend to be straighter under a stronger and more elongated bar, but are insensitive to the presence of self-gravity. A nuclear ring of a conventional x{sub 2} type forms only when the bar is not so massive or elongated. The radius of an x{sub 2}-type ring is generally smaller than the inner Lindblad resonance, decreases systematically with increasing Q{sub b} , and is slightly larger when self-gravity is included. This is evidence that the ring position is not determined by the resonance, but instead by the amount of angular momentum loss at dust-lane shocks. Nuclear spirals exist only when the ring is of the x{sub 2} type and is sufficiently large in size. Unlike the other features, nuclear spirals are transient in that they start out being tightly wound and weak, and then, due to the nonlinear effect, unwind and become stronger until they turn into shocks, with an unwinding rate that is higher for larger Q{sub b} . The mass inflow rate to the galaxy center is found to be less than 0.01 M{sub Sun} yr{sup -1} for models with Q{sub b} {approx}< 0.2, while becoming larger than 0.1 M{sub Sun} yr{sup -1} when Q{sub b} {approx}> 0.2 and self-gravity is included.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Impurity effects on local electronic structure of twisted bilayer cuprates

It has been recently proposed that a fully gapped d-wave superconducting phase emerges in twisted bilayer cuprates when twist angle is in the vicinity of 45°. By considering a twisted bilayer model with a moiré cell, we study the local electronic structure around a single-site impurity and impurity dimer in both topologically trivial and nontrivial superconducting states. Here we find that the topological nontrivial superconducting phase is robust against single scalar-potential impurity scattering but is very sensitive to the interlayer impurity dimer scattering, which avoids and enforces the creation of the subgap quasiparticle state. This behavior is intrinsic to the bilayer structure and topological nature, in contrast to the other types of impurities that inevitably bring subgap quasiparticle states. We expect that our results can contribute to the understanding of electronic properties of twisted bilayer cuprates systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magnetic order effects on the electronic structure of K M MnS 2 ( M = Cu , Li ) with the ThCr 2 Si 2 -type structure

We study the relationship between antiferromagnetic order and the electronic properties of KCuMnS 2 with the ThCr 2 Si 2 -type structure. We propose two magnetic structures for KCuMnS 2 with the ThCr 2 Si 2 -type structure. Powder samples of KCuMnS 2 and KLiMnS 2 were prepared for structural studies and magnetization measurements. In both compounds, the Mn 2+ site is alloyed by either Cu + or Li + . We also prepared single crystals of KCuMnS 2 for x-ray and neutron-diffraction studies and resistivity measurements. We relate these properties to the electronic structure calculated with density functional theory. Neutron-diffraction studies reveal that KCuMnS 2 exhibits long-range magnetic ordering with a Néel temperature near 160 K and a moment of 0.92(2) μ B /Mn 2+ at 6 K. In contrast, KLiMnS 2 never exhibits long-range magnetic ordering down to 3.5 K. Here, both sulfides never display a crystallographic phase transition from our temperature-dependent x-ray and neutron-diffraction studies. We discuss the magnetic phases in detail and how they relate to isostructural phases such as iron-based superconductors and related chalcogenides. Electrical resistance measurements indicate that while KCuMnS 2 is semiconducting, there is an anomaly around the Néel temperature, which indicates that long-range magnetism influences its electronic structure.

36 MATERIALS SCIENCE↗