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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 1,603 records · Page 89
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DOE OSTI2014

Photocapacitance study of type-II GaSb/GaAs quantum ring solar cells

In this study, the density of states associated with the localization of holes in GaSb/GaAs quantum rings are determined by the energy selective charging of the quantum ring distribution. The authors show, using conventional photocapacitance measurements, that the excess charge accumulated within the type-II nanostructures increases with increasing excitation energies for photon energies above 0.9 eV. Optical excitation between the localized hole states and the conduction band is therefore not limited to the Γ(k = 0) point, with pseudo-monochromatic light charging all states lying within the photon energy selected. The energy distribution of the quantum ring states could consequently be accurately related from the excitation dependence of the integrated photocapacitance. The resulting band of localized hole states is shown to be well described by a narrow distribution centered 407 meV above the GaAs valence band maximum.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Computational study on electrical properties of transition metal dichalcogenide field-effect transistors with strained channel

The performance limits of monolayer transition metal dichalcogenide (TMDC) field-effect transistors (FETs) with isotropic biaxial strain were examined with the “top-of-the-barrier” ballistic MOSFET model. Using a first-principle theory, we calculated the band structures and density of states of strained monolayer MoS{sub 2} and WS{sub 2}, and used the results in model calculations. Introducing strain moves the positions of the conduction band minimum and valence band maximum in k-space with resultant variation in the effective mass and population of carriers. Introducing 2% tensile strain into n-type MoS{sub 2} FETs decreases the electron effective mass and, at the same time, increases energy separation between the lower and the higher valleys in the conduction band, resulting in 26% improvement of the ON current up to 1260 A/m. Whereas compressive strain results in complicated effects, −2% strain also improves the ON current by 15%. These results suggest that introducing artificial strain is promising to improve TMDC FET performance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

First principles calculations, neutron, and x-ray diffraction investigation of Y{sub 3}Ni{sub 13}B{sub 2}, Y{sub 3}Co{sub 13}B{sub 2}, and Y{sub 3}Ni{sub 10}Co{sub 3}B{sub 2}

Fully relativistic calculations within the local spin density approximation and the generalized gradient approximation were performed to determine the local spin and orbital magnetic moments, as well as the magnetocrystalline anisotropy energy of Y{sub 3}Ni{sub 13}B{sub 2}, Y{sub 3}Co{sub 13}B{sub 2}, and Y{sub 3}Ni{sub 10}Co{sub 3}B{sub 2} compounds. A weak in-plane magnetic anisotropy is determined for Y{sub 3}Ni{sub 13}B{sub 2}, under the assumption of a crystallographic-like magnetic unit cell and collinear magnetic moments. The calculations predict considerable c-axis anisotropy for Y{sub 3}Co{sub 13}B{sub 2} and Y{sub 3}Ni{sub 10}Co{sub 3}B{sub 2}, but smaller than that of YCo{sub 5}. The values of the magnetocrystalline anisotropy energy correlate well with both the magnitude of the orbital magnetic moment and the orbital magnetic moment anisotropy. The mixing between Co or Ni 3d states and B 2p states, observable at the bottom of the valence band of the 3d metal having a boron atom nearest neighbor, decreases the 3d spin and especially, the 3d orbital magnetic moments. Y{sub 3}Ni{sub 13}B{sub 2} and Y{sub 3}Ni{sub 10}Co{sub 3}B{sub 2} were also investigated by powder neutron diffraction experiments, at temperatures between 1.8 and 249 K. The Co and Ni site averaged magnetic moments calculated in the mixed compound are in fair agreement with the values obtained by the refinement of the magnetic contribution to the diffraction pattern.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Theoretical studies of optical gain tuning by hydrostatic pressure in GaInNAs/GaAs quantum wells

In order to describe theoretically the tuning of the optical gain by hydrostatic pressure in GaInNAs/GaAs quantum wells (QWs), the optical gain calculations within kp approach were developed and applied for N-containing and N-free QWs. The electronic band structure and the optical gain for GaInNAs/GaAs QW were calculated within the 10-band kp model which takes into account the interaction of electron levels in the QW with the nitrogen resonant level in GaInNAs. It has been shown that this interaction increases with the hydrostatic pressure and as a result the optical gain for GaInNAs/GaAs QW decreases by about 40% and 80% for transverse electric and transverse magnetic modes, respectively, for the hydrostatic pressure change from 0 to 40 kilobars. Such an effect is not observed for N-free QWs where the dispersion of electron and hole energies remains unchanged with the hydrostatic pressure. This is due to the fact that the conduction and valence band potentials in GaInAs/GaAs QW scale linearly with the hydrostatic pressure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Ultrafast reduction of the total magnetization in iron

Surprisingly, if a ferromagnet is exposed to an ultrafast laser pulse, its apparent magnetization is reduced within less than a picosecond. Up to now, the total magnetization, i.e., the average spin polarization of the whole valence band, was not detectable on a sub-picosecond time scale. Here, we present experimental data, confirming the ultrafast reduction of the total magnetization. Soft x-ray pulses from the free electron laser in Hamburg (FLASH) extract polarized cascade photoelectrons from an iron layer excited by a femtosecond laser pulse. The spin polarization of the emitted electrons is detected by a Mott spin polarimeter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

High-pressure x-ray diffraction study of YBO{sub 3}/Eu{sup 3+}, GdBO{sub 3}, and EuBO{sub 3}: Pressure-induced amorphization in GdBO{sub 3}

Angle-dispersive synchrotron X-ray diffraction measurements were performed on vaterite-type YBO{sub 3}/Eu{sup 3+}, GdBO{sub 3}, and EuBO{sub 3}, respectively, up to 41 GPa at room temperature using a diamond-anvil cell. Pressure-induced amorphization was observed in hexagonal GdBO{sub 3} with a significant compression along the c-axis. Compared to the ions of the distorted GdBO{sub 3} phase, its anions may lose their long-range order prior to the cations at high pressures. Based on the experimental pressure-volume data, the obtained bulk moduli of YBO{sub 3}/Eu{sup 3+} and GdBO{sub 3} are 329 and 321 GPa, respectively, which are more than 90% larger than that of EuBO{sub 3} (167 GPa) and are presumably attributed to Gd{sup 3+} and Y{sup 3+} with a high density of d valence electrons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Fine structure of the red luminescence band in undoped GaN

Many point defects in GaN responsible for broad photoluminescence (PL) bands remain unidentified. Their presence in thick GaN layers grown by hydride vapor phase epitaxy (HVPE) detrimentally affects the material quality and may hinder the use of GaN in high-power electronic devices. One of the main PL bands in HVPE-grown GaN is the red luminescence (RL) band with a maximum at 1.8 eV. We observed the fine structure of this band with a zero-phonon line (ZPL) at 2.36 eV, which may help to identify the related defect. The shift of the ZPL with excitation intensity and the temperature-related transformation of the RL band fine structure indicate that the RL band is caused by transitions from a shallow donor (at low temperature) or from the conduction band (above 50 K) to an unknown deep acceptor having an energy level 1.130 eV above the valence band.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electronic and elemental properties of the Cu{sub 2}ZnSn(S,Se){sub 4} surface and grain boundaries

X-ray and femtosecond UV photoelectron spectroscopy, secondary ion mass spectrometry and photoluminescence imaging were used to investigate the electronic and elemental properties of the CZTS,Se surface and its oxides. Oxide removal reveals a very Cu poor and Zn rich surface relative to bulk composition. O and Na are observed at the surface and throughout the bulk. Upward bending of the valence bands indicates the presence of negative charge in the surface region and the Fermi level is found near the band gap center. The presence of point defects and the impact of these findings on grain boundary properties will be described.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

1.3 μm photoluminescence of Ge/GaAs multi-quantum-well structure

In this paper, we report on photoluminescence studies of a multiple quantum well Ge/GaAs heterostructure grown by laser-assisted sputtering. A broad luminescence peak is found at about 1.3 μm at room temperature. We attribute this peak to the direct band gap transitions between Γ-valley electrons in the GaAs matrix and valence band heavy holes in Ge quantum wells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effect of substitution of In for Co on magnetostructural coupling and magnetocaloric effect in MnCo{sub 1-x}In{sub x}Ge compounds

Effect of replacement of Co by In with larger atomic radius but fewer valence numbers on magnetostructural coupling and magnetocaloric effect is studied in MnCo{sub 1-x}In{sub x}Ge compounds. The substitution of Co by a small amount of In (1.5%–2%) can shift martensitic transformation T{sub stru} to lower temperature and make it overlap with Curie temperature T{sub C}. As a result, magnetostructural coupling is created and large entropy change (ΔS) takes place. Further increasing In content to x = 0.03 leads to decoupling, but the martensitic transition (T{sub stru} ∼ 249 K) is still close to the magnetic transition (T{sub c}{sup A} ∼ 269 K). As a result, two close ΔS peaks appear. Mechanism related to different large entropy change in the coupled and decoupled samples are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Band-gap engineering in fluorographene nanoribbons under uniaxial strain

Based on extensive first-principles calculations, we report the structural and electronic properties of fluorinated graphene, i.e., fluorographene nanoribbons (FGNRs) under uniaxial strain. Our results indicate that the FGNRs are semiconductors with wide direct band gaps regardless of their edge structures. Moreover, the band gap of FGNR can be effectively modulated nonlinearly with the applied uniaxial elastic strain, where the band gap value increases first and then reduces when the applied strain changes from −10.0% to 10.0%. This abnormal behavior mainly originates from the electronic structures of valence and conduction band edges, which is quite different from previously reported linear behavior on graphene nanoribbon. Our results imply the great potential applications of FGNRs in the optical electronics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electric current induced flow of liquid metals: Mechanism and substrate-surface effects

Long range, continuous flow of liquid metals occurs upon application of an electric current. Here, we report experimental results elucidating the mechanism of current-induced liquid metal flow, and its dependence on substrate surface condition. It is shown that the observed flow is diffusion-controlled, with the flow-rate depending linearly on applied current density, indicating that it is driven by electromigration. The effective charge number for liquid electromigration, Z*, of several pure metals, such as Al, Bi, Ga, Sn, and Pb, were deduced from the experimental results and were found to be close to the elemental valency. With the exception of liquid Pb, Z* for all liquid metals tested in this study were positive, indicating that: (i) electron wind contributes much less to Z* in liquid metals than in solids, and (ii) with a few exceptions, liquid metals generally flow in the direction of the electric current. On smooth substrates which are wetted well by the liquid metal, flow occurs in a thin, continuous stream. On rough surfaces which are poorly wetted, on the other hand, discrete beads of liquid form, with mass transport between adjacent beads occurring by surface diffusion on the substrate. A rationale for the role of substrate roughness in fostering this observed transition in flow mechanism is presented.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Mn L{sub 2,3}-edge X-ray absorption spectroscopic studies on charge-discharge mechanism of Li{sub 2}MnO{sub 3}

The redox reaction of Mn in Li{sub 2}MnO{sub 3} was studied by X-ray absorption spectroscopy and ab initio multiplet calculation. Associated with the de-intercalation of Li-ion, small but clear spectral changes were observed in Mn-L{sub 2,3} X-ray absorption near edge structure (XANES). The systematic ab initio multiplet calculations of Mn-L{sub 2,3} XANES revealed that the spectral changes in the experiment could not simply be ascribed to the change of the valency from Mn{sup 4+} to Mn{sup 5+} but can be explained well by the changes of local atomic structures around Mn{sup 4+} due to the Li de-intercalation. Our results suggest that the electronic state of oxygen should change during charging in Li{sub 2}MnO{sub 3}.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The origin of 2.7 eV luminescence and 5.2 eV excitation band in hafnium oxide

The origin of a blue luminescence band at 2.7 eV and a luminescence excitation band at 5.2 eV of hafnia has been studied in stoichiometric and non-stoichiometric hafnium oxide films. Experimental and calculated results from the first principles valence band spectra showed that the stoichiometry violation leads to the formation of the peak density of states in the band gap caused by oxygen vacancies. Cathodoluminescence in the non-stoichiometric film exhibits a band at 2.65 eV that is excited at the energy of 5.2 eV. The optical absorption spectrum calculated for the cubic phase of HfO{sub 2} with oxygen vacancies shows a peak at 5.3 eV. Thus, it could be concluded that the blue luminescence band at 2.7 eV and HfO{sub x} excitation peak at 5.2 eV are due to oxygen vacancies. The thermal trap energy in hafnia was estimated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Hard x-ray photoelectron spectroscopy study of Ge{sub 2}Sb{sub 2}Te{sub 5}; as-deposited amorphous, crystalline, and laser-reamorphized

We have investigated the electronic structure of as-deposited, crystalline, and laser-reamorphized Ge{sub 2}Sb{sub 2}Te{sub 5} using high resolution, hard x-ray photoemission spectroscopy. A shift in the Fermi level as well as a broadening of the spectral features in the valence band and the Ge 3d level between the amorphous and crystalline state is observed. Upon amorphization, Ge 3d and Sb 4d spectra show a surprisingly small breaking of resonant bonds and changes in the bonding character as evidenced by the very similar density of states in all cases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Atomistic tight-binding study of electronic structure and interband optical transitions in GaBi{sub x}As{sub 1−x}/GaAs quantum wells

Large-supercell tight-binding calculations are presented for GaBi{sub x}As{sub 1−x}/GaAs single quantum wells (QWs) with Bi fractions x of 3.125% and 12.5%. Our results highlight significant distortion of the valence band states due to the alloy disorder. A large full-width-half-maximum (FWHM) is estimated in the ground state interband transition energy (≈33 meV) at 3.125% Bi, consistent with recent photovoltage measurements for similar Bi compositions. Additionally, the alloy disorder effects are predicted to become more pronounced as the QW width is increased. However, they are less strong at the higher Bi composition (12.5%) required for the design of temperature-stable lasers, with a calculated FWHM of ≈23.5 meV at x = 12.5%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Structural, electronic, vibrational, and dielectric properties of LaBGeO{sub 5} from first principles

Structural, electronic, vibrational, and dielectric properties of LaBGeO{sub 5} with the stillwellite structure are determined based on ab initio density functional theory. The theoretically relaxed structure is found to agree well with the existing experimental data with a deviation of less than 0.2%. Both the density of states and the electronic band structure are calculated, showing five distinct groups of valence bands. Furthermore, the Born effective charge, the dielectric permittivity tensors, and the vibrational frequencies at the center of the Brillouin zone are all obtained. Compared to existing model calculations, the vibrational frequencies are found in much better agreement with the published experimental infrared and Raman data, with absolute and relative rms values of 6.04 cm{sup −1}, and 1.81%, respectively. Consequently, numerical values for both the parallel and perpendicular components of the permittivity tensor are established as 3.55 and 3.71 (10.34 and 12.28), respectively, for the high-(low-)frequency limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Detection of minority carrier traps in p-type 4H-SiC

Contrarily to the case of n-type 4H-SiC, very little is known about the presence of minority carrier traps in p-type epilayers. In this study, we performed the electrical characterization of as-grown, electron irradiated, and thermally oxidized p-type 4H-SiC, by using minority carrier transient spectroscopy. Four minority carrier traps are reported in 1.6–2.3 eV energy range above the valence band edge (E{sub V}). Particular emphasis is given to the mid-gap minority carrier trap (EH{sub 6∕7}) and to its correlation to an energetically close mid-gap majority carrier trap (HK4)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗