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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 937 records · Page 52
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Electronic structure of Li{sub 1+x}[Mn{sub 0.5}Ni{sub 0.5}]{sub 1−x}O{sub 2} studied by photoemission and x-ray absorption spectroscopy

We have studied the electronic structure of Li{sub 1+x}[Mn{sub 0.5}Ni{sub 0.5}]{sub 1−x}O{sub 2} (x = 0.00 and 0.05), one of the promising cathode materials for Li ion battery, by means of x-ray photoemission and absorption spectroscopy. The results show that the valences of Mn and Ni are basically 4+ and 2+, respectively. However, the Mn{sup 3+} component in the x = 0.00 sample gradually increases with the bulk sensitivity of the experiment, indicating that the Jahn-Teller active Mn{sup 3+} ions are introduced in the bulk due to the site exchange between Li and Ni. The Mn{sup 3+} component gets negligibly small in the x = 0.05 sample, which indicates that the excess Li suppresses the site exchange and removes the Jahn-Teller active Mn{sup 3+}.

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

Electronic structure of Fe- vs. Ru-based dye molecules

In order to explore whether Ru can be replaced by inexpensive Fe in dye molecules for solar cells, the differences in the electronic structure of Fe- and Ru-based dyes are investigated by X-ray absorption spectroscopy and first-principles calculations. Molecules with the metal in a sixfold, octahedral N cage, such as tris(bipyridines) and tris(phenanthrolines), exhibit a systematic downward shift of the N 1s-to-{pi}* transition when Ru is replaced by Fe. This shift is explained by an extra transfer of negative charge from the metal to the N ligands in the case of Fe, which reduces the binding energy of the N 1s core level. The C 1s-to-{pi}* transitions show the opposite trend, with an increase in the transition energy when replacing Ru by Fe. Molecules with the metal in a fourfold, planar N cage (porphyrins) exhibit a more complex behavior due to a subtle competition between the crystal field, axial ligands, and the 2+ vs. 3+ oxidation states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Phase Formation and Electronic Structure Peculiarities in the Al{sub 1–} {sub x}Si{sub x} Film Composites under the Conditions of Magnetron and Ion-Beam Sputtering

The peculiarities of the phase composition and electronic structure of aluminum–silicon composite films near the Al{sub 0.75}Si{sub 0.25} composition obtained by the magnetron and ion-beam sputtering methods on a Si(100) silicon substrate are studied using the X-ray diffraction techniques and ultrasoft X-ray emission spectroscopy. In addition to silicon nanocrystals of about 25 nm in size, an ordered solid solution corresponding to the previously unknown Al{sub 3}Si phase is formed in magnetron sputtering on a polycrystalline Al matrix. Films obtained by ion-beam sputtering of the composite target are found to be monophasic and contained only one phase of an ordered solid solution of aluminum silicide Al{sub 3}Si of the Pm3m cubic system with the primitive cell parameter a = 4.085 Å. However, subsequent pulsed photon annealing of the composite with different radiation doses from 145 to 216 J/cm{sup 2} gives rise to the partial decomposition of the Al{sub 3}Si phase with the formation of free metallic aluminum and silicon nanocrystals with sizes in the range from 50 to 100 nm, depending on the pulsed photon radiation dose.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Disentangling the surface and bulk electronic structures of LaOFeAs

We performed a comprehensive angle-resolved photoemission spectroscopy study of the electronic band structure of LaOFeAs single crystals. We found that samples cleaved at low temperature show an unstable and very complicated band structure, whereas samples cleaved at high temperature exhibit a stable and clearer electronic structure. Using in situ surface doping with K and supported by first-principles calculations, we identify both surface and bulk bands. Our assignments are confirmed by the difference in the temperature dependence of the bulk and surface states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

On the variations of optical property and electronic structure in heavily Al-doped ZnO films during double-step growth process

We have investigated the variations of optical property and electronic structure in heavily Al-doped ZnO (AZO) films during the growth process, which were formed by first creating Zn vacancies in O{sub 2}-rich atmosphere and second filling the vacancies with Zn atoms in Zn-vapor atmosphere. After the first step, the high-resistance AZO films have the same optical bandgap with nominally undoped ZnO, indicating that negligible variations in the fundamental bandgap happened to the AZO films although Al atom was incorporated into the ZnO lattice. After the second step, once free electrons were brought into the lattice by Zn-filling, the optical transition energy blueshifts due to the band-filling effect. X-ray absorption fine structure measurements suggest that Zn-filling process decreased the unoccupied states of the conduction band, but not raised the conduction band minimum.

36 MATERIALS SCIENCE↗
DOE OSTI2015

FP-LAPW based investigation of structural, electronic and mechanical properties of CePb{sub 3} intermetallic compound

A theoretical study of structural, electronic, elastic and mechanical properties of CePb{sub 3} intermetallic compound has been investigated systematically using first principles density functional theory. The calculations are carried out within the three different forms of generalized gradient approximation (GGA) and LSDA for the exchange correlation potential. The ground state properties such as lattice parameter (a{sub 0}), bulk modulus (B) and its pressure derivative (B′) are calculated and obtained lattice parameter of this compound shows well agreement with the experimental results. We have calculated three independent second order elastic constants (C{sub 11}, C{sub 12} and C{sub 44}), which has not been calculated and measured yet. From energy dispersion curves, it is found that the studied compound is metallic in nature. Ductility of this compound is analyzed using Pugh’s criteria and Cauchy's pressure (C{sub 11}-C{sub 12}). The mechanical properties such as Young's modulus, shear modulus, anisotropic ratio, Poison's ratio have been calculated for the first time using the Voigt–Reuss–Hill (VRH) averaging scheme. The average sound velocities (v{sub m}), density (ρ) and Debye temperature (θ{sub D}) of this compound are also estimated from the elastic constants.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Electronic Structure Workshop (ES13) (Final Technical Report)

The 25th Annual Workshop on Recent Developments in Electronic Structure Methods (ES2013) was successfully held at the College of William & Mary in Williamsburg VA on June 11-14, 2013. The workshop website is at http://es13.wm.edu/ , which contains updated information on the workshop and a permanent archive of the scientific contents. DOE's continued support has been instrumental to the success of the workshop.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electronic Structure of ClAlPc/pentacene/ITO Interfaces Studied by Using Soft X-ray Spectroscopy

The interfacial electronic structure of a bilayer of chloroaluminum phthalocyanine (ClAlPc) and pentacene grown on indium tin oxide (ITO) has been studied using synchrotron-radiation-excited photoelectron spectroscopy. The energy difference between the highest occupied molecular orbital (HOMO) level of the pentacene layer and the lowest unoccupied molecular orbital (LUMO) level of the ClAlPc layer (E HOMO D - E LUMO A ) was determined and compared with that of C 60 /pentacene bilayers. The E HOMO D - E LUMO A of a heterojunction with ClAlPc was found to be 1.3 eV while that with C 60 was 0.9 eV. This difference is discussed in terms of the difference in the ionization energy of each acceptor materials. We also obtained the complete energy level diagrams of both ClAlPc/pentacene/ITO and C 60 /pentacene/ITO.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1995

Electronic Structure of HgBa2CaCu2O(6+delta) Epitaxial films measured by x-ray Photoemission

The electronic structure and chemical states of HgBa2CaCu20(sub 6 + delta), epitaxial films have been studied with x-ray photelectron spectroscopy. Signals from the superconducting phase dominate all the core-level spectra, and a clear Fermi edge is observed in the valence-band region. The Ba, Ca, Cu, and O core levels are similar to those of Tl2Ba2CaCu208(+)O(sub 6 + delta), but distinct differences are observed in the valence bands which are consistent with differences in the calculated densities of states.

Vasquez, R. P.↗
DOE OSTI2022

Correlating Electronic Structure and Device Physics with Mixing Region Morphology in High-Efficiency Organic Solar Cells

The donor/acceptor interaction in non-fullerene organic photovoltaics leads to the mixing domain that dictates the morphology and electronic structure of the blended thin film. Initiative effort is paid to understand how these domain properties affect the device performances on high-efficiency PM6:Y6 blends. Different fullerenes acceptors are used to manipulate the feature of mixing domain. It is seen that a tight packing in the mixing region is critical, which could effectively enhance the hole transfer and lead to the enlarged and narrow electron density of state (DOS). As a result, short-circuit current (J SC ) and fill factor (FF) are improved. The distribution of DOS and energy levels strongly influences open-circuit voltage (V OC ). The raised filling state of electron Fermi level is seen to be key in determining device V OC . Energy disorder is found to be a key factor to energy loss, which is highly correlated with the intermolecular distance in the mixing region. A 17.53% efficiency is obtained for optimized ternary devices, which is the highest value for similar systems. The current results indicate that a delicate optimization of the mixing domain property is an effective route to improve the V OC , J SC , and FF simultaneously, which provides new guidelines for morphology control toward high-performance organic solar cells.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Many-body electronic structure of LaScO 3 by real-space quantum Monte Carlo

We present real space quantum Monte Carlo (QMC) calculations of the scandate LaSc0 3 that proved to be challenging for traditional electronic structure approaches due to strong correlation effects resulting in inaccurate band gaps from DFT and GW methods when compared with existing experimental data. Besides calculating an accurate QMC band gap corrected for supercell size biases and in agreement with numerous experiments, we also predict the cohesive energy of the crystal using the standard fixed-node QMC without any empirical or non-variational parameters. We show that promotion (optical) gap and fundamental gap agree with each other illustrating a clear absence of significant excitonic effects in the ideal crystal. We obtained these results in perfect consistency in two independent tracks that employ different basis sets (plane wave vs. localized gaussians), different codes for generating orbitals (QUANTUM ESPRESSO vs. CRYSTAL), different QMC codes (QMCPACK vs. QWALK) and different high-accuracy pseudopotentials (ccECPs vs. Troullier-Martins) presenting the maturity and consistency of QMC methodology and tools for studies of strongly correlated problems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Crystal and Electronic Structure of High-Temperature Superconductive Layered Cuprates in Temperature Interval 100–300 K

For two HTSC materials, Y{sub 1−x}Ca{sub x}Ba{sub 2}Cu{sub 3}O{sub 6.7} and Tl{sub 0.8}Hg{sub 0.2}Ba{sub 2}Ca{sub 2}Cu{sub 3}O{sub 8.15}, their crystal structure has been studied earlier in the temperature interval 100–300 K. It is shown that for both compounds, the height of CuO{sub 5} pyramids has a minimum in temperature interval from ∼ 150 to ∼ 250 K. The electronic structure is calculated using first principles based on the obtained data of crystal structure. It is revealed that a decrease in the CuO{sub 5} pyramid height leads to the appearance of the electronic state density peak with an energy of 0.3–0.4 eV under Fermi level. Localized states of barium and apical oxygen make the main contribution to this peak. By reduction the temperature below ∼ 150 K, these localized electronic states disappear, and under continuous cooling, the superconductivity appears.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Molecular, crystal, and electronic structure of the cobalt(II) complex with 10-(2-benzothiazolylazo)-9-phenanthrol

The reaction of 10-(2-benzothiazolylazo)-9-phenanthrol (HL) with cobalt(II) acetate gives the coordination compound [CoL{sub 2}] {center_dot} CHCl{sub 3} (I). The molecular and crystal structure of I is determined by X-ray diffraction. The coordination polyhedron of the Co atom in complex I is an octahedron. The anion L acts as a tridentate chelating ligand and is coordinated to the Co atom through the phenanthrenequinone O1 atom and the benzothiazole N1 atom of the moieties L and the N3 atom of the azo group to form two five-membered metallocycles. The molecular and electronic structures of the compounds HL, L, and CoL{sub 2} are studied at the density functional theory level. The results of the quantum-chemical calculations are in good agreement with the values determined by X-ray diffraction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Atomic and electronic structure of Ni-Nb metallic glasses

Solid state {sup 93}Nb nuclear magnetic resonance spectroscopy has been employed to investigate the atomic and electronic structures in Ni-Nb based metallic glass (MG) model system. {sup 93}Nb nuclear magnetic resonance (NMR) isotropic metallic shift of Ni{sub 60}Nb{sub 35}Sn{sub 5} has been found to be ∼100 ppm lower than that of Ni{sub 60}Nb{sub 35}Zr{sub 5} MG, which is correlated with their intrinsic fracture toughness. The evolution of {sup 93}Nb NMR isotropic metallic shifts upon alloying is clearly an electronic origin, as revealed by both local hyperfine fields analysis and first-principle computations. This preliminary result indicates that, in addition to geometrical considerations, atomic form factors should be taken into a description of atomic structures for better understanding the mechanical behaviors of MGs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Experimental and theoretical electronic structure and symmetry effects in ultrathin NbSe2 films

Layered quasi-two-dimensional transition-metal dichalcogenides (TMDCs), which can be readily made in ultrathin films, offer excellent opportunities for studying how dimensionality affects electronic structure and physical properties. Among all TMDCs, NbSe2 is of special interest; bulk NbSe2 hosts a charge-density-wave phase at low temperatures and has the highest known superconducting transition temperature, and these properties can be substantially modified in the ultrathin film limit. Motivated by these effects, we report herein a study of few-layer NbSe2 films, with a well-defined single-domain orientation, epitaxially grown on GaAs. Angle-resolved photoemission spectroscopy was used to determine the electronic band structure and the Fermi surface as a function of layer thickness; first-principles band-structure calculations were performed for comparison. The results show interesting changes as the film thickness increases from a monolayer (ML) to several layers. The most notable changes occur between a ML and a bilayer, where the inversion symmetry in bulk NbSe2 is preserved in the bilayer but not in the ML. Finally, the results illustrate some basic dimensional effects and provide a basis for further exploring and understanding the properties of NbSe2.

36 MATERIALS SCIENCE↗