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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 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

A comprehensive study of the magnetic, structural, and transport properties of the III-V ferromagnetic semiconductor InMnP

The manganese induced magnetic, electrical, and structural modification in InMnP epilayers, prepared by Mn ion implantation and pulsed laser annealing, are investigated in the following work. All samples exhibit clear hysteresis loops and strong spin polarization at the Fermi level. The degree of magnetization, the Curie temperature, and the spin polarization depend on the Mn concentration. The bright-field transmission electron micrographs show that InP samples become almost amorphous after Mn implantation but recrystallize after pulsed laser annealing. We did not observe an insulator-metal transition in InMnP up to a Mn concentration of 5 at. %. Instead all InMnP samples show insulating characteristics up to the lowest measured temperature. Magnetoresistance results obtained at low temperatures support the hopping conduction mechanism in InMnP. We find that the Mn impurity band remains detached from the valence band in InMnP up to 5 at. % Mn doping. Our findings indicate that the local environment of Mn ions in InP is similar to GaMnAs, GaMnP, and InMnAs; however, the electrical properties of these Mn implanted III-V compounds are different. This is one of the consequences of the different Mn binding energy in these compounds.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

The photodissociation dynamics of alkyl radicals

The photodisscociation dynamics of the alkyl radicals i-propyl (CH(CH{sub 3}){sub 2}) and t-butyl (C(CH{sub 3}){sub 3}) are investigated by H-atom photofragment imaging. While i-propyl is excited at 250 nm, the photodynamics of t-butyl are explored over a large energy range using excitation wavelengths between 347 nm and 233 nm. The results are compared to those obtained previously for ethyl, CH{sub 3}CH{sub 2}, and to those reported for t-butyl using 248 nm excitation. The translational energy (E{sub T}) distribution of the H-atom photofragments is bimodal and appears rather similar for all three radicals. The low E{sub T} part of the distribution shows an isotropic photofragment angular distribution, while the high E{sub T} part is associated with a considerable anisotropy. Thus, for t-butyl, two H-atom loss channels of roughly equal importance have been identified in addition to the CH{sub 3}-loss channel reported previously. A mechanism for the photodissociation of alkyl radicals is suggested that is based on interactions between Rydberg- and valence states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Dealing with chemical reaction pathways and electronic excitations in molecular systems via renormalized and active-space coupled-cluster methods

Coupled-cluster (CC) theory has become the de facto standard for high-accuracy molecular calculations, but the widely used CC and equation-of-motion (EOM) CC approaches, such as CCSD(T) and EOMCCSD, have difficulties with capturing stronger electron correlations that characterize multi-reference molecular problems. This presentation demonstrates that many of these difficulties can be addressed by exploiting the completely renormalized (CR) CC and EOMCC approaches, such as CR-CC(2,3), CR-EOMCCSD(T), and CR-EOMCC(2,3), and their local correlation counterparts applicable to systems with hundreds of atoms, and the active-space CC/EOMCC approaches, such as CCSDt and EOMCCSDt, and their extensions to valence systems via the electron-attached and ionized formalisms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

The electronic structure of homogeneous ferromagnetic (Ga, Mn)N epitaxial films

X-ray Absorption Fine Structure (XAFS) techniques, namely, X-ray Near Edge Structure (XANES), Extended XAFS (EXAFS), and Anomalous X-ray Diffraction (AXRD) were used to investigate the local atomic and electronic structure of (Ga, Mn)N magnetic layers with Mn concentrations of up to 10% grown by Molecular Beam Epitaxy. The XANES and AXRD analysis prove the Mn incorporation on substitutional GaN lattice sites. EXAFS results indicate the good quality of the structure under examination, although 0.5 nitride atom vacancies were found. The Wien2k code was applied to interpret the XANES spectra quantitatively, i.e., to determine the electronic structure of the Mn atoms. It was shown that accounting for the core-hole effect is necessary to reconstruct effectively the XANES spectra. Conducted charge density analysis based on DFT calculations identified the valency of Mn atom to be of 2.4+.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Perturbations in vibrational diatomic spectra: Factorization of the molecular wave function

The coupling between two electronic states of a diatomic molecule may lead to an erratic behaviour of the associated vibrational energies. An example is the homogeneous coupling between the valence b′ state and the Rydberg c′ state of the N{sub 2} molecule, both of symmetry {sup 1}Σ{sub u}{sup +}. The standard treatment of such a situation is to write the wave function as a sum of two Born-Oppenheimer products. It has recently been argued [L. S. Cederbaum, J. Chem. Phys. 138, 224110 (2013); N. I. Gidopoulos and E. K. U. Gross, Philos. Trans. R. Soc., A 372, 20130059 (2014)] that even in such a case the wave function should be representable as a single product, with an electronic factor depending parametrically on nuclear positions and a nuclear factor. We setup such a representation in the case of the perturbations in the N{sub 2} molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

On the AlGaInP-bulk and AlGaInP/GaAs-superlattice confinement effects for heterostructure-emitter bipolar transistors

The confinement effect and electrical characteristics of heterostructure-emitter bipolar transistors with an AlGaInP bulk-confinement layer and an AlGaInP/GaAs superlattice-confinement layer are first demonstrated and compared by experimentally results. In the two devices, the relatively large valence band discontinuity at AlGaInP/GaAs heterojunction provides excellent confinement effect for holes to enhance current gain. As to the AlGaInP/GaAs superlattice-confinement device, part of thermionic-emission electrons will be trapped in the GaAs quantum wells of the superlattice. This will result in lower collector current and current gain as compared with the bulk-confinement device. Nevertheless, the superlattice-confinement device exhibits a larger current-gain cutoff frequency, which can be attributed that the tunneling behavior is included in the carrier transportation and transporting time across the emitter region could be substantially reduced.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Observation of structural relaxation during exciton self-trapping via excited-state resonant impulsive stimulated Raman spectroscopy

We detect the change in vibrational frequency associated with the transition from a delocalized to a localized electronic state using femtosecond vibrational wavepacket techniques. The experiments are carried out in the mixed-valence linear chain material [Pt(en){sub 2}][Pt(en){sub 2}Cl{sub 2}]⋅(ClO{sub 4}){sub 4} (en = ethylenediamine, C{sub 2}H{sub 8}N{sub 2}), a quasi-one-dimensional system with strong electron-phonon coupling. Vibrational spectroscopy of the equilibrated self-trapped exciton is carried out using a multiple pulse excitation technique: an initial pump pulse creates a population of delocalized excitons that self-trap and equilibrate, and a time-delayed second pump pulse tuned to the red-shifted absorption band of the self-trapped exciton impulsively excites vibrational wavepacket oscillations at the characteristic vibrational frequencies of the equilibrated self-trapped exciton state by the resonant impulsive stimulated Raman mechanism, acting on the excited state. The measurements yield oscillations at a frequency of 160 cm{sup −1} corresponding to a Raman-active mode of the equilibrated self-trapped exciton with Pt-Cl stretching character. The 160 cm{sup −1} frequency is shifted from the previously observed wavepacket frequency of 185 cm{sup −1} associated with the initially generated exciton and from the 312 cm{sup −1} Raman-active symmetric stretching mode of the ground electronic state. We relate the frequency shifts to the changes in charge distribution and local structure that create the potential that stabilizes the self-trapped state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Electron beam induced current profiling of the p-ZnO:N/n-GaN heterojunction

The high quality p-n structures studied consist of nitrogen doped ZnO:N films grown by plasma assisted molecular beam epitaxy on n-type GaN templates. The nitrogen concentration, determined by secondary ion mass spectroscopy, is about 1 × 10{sup 20} cm{sup −3}. Temperature dependent photoluminescence studies confirm the presence of acceptor centers with an energy level lying approximately 130 meV above the valence band. The maximum forward-to-reverse current ratio I{sub F}/I{sub R} in the obtained p-n diodes is about 10{sup 7} at ±5 V, which is 2–5 orders of magnitude higher than previously reported for this type of heterojunctions. Electron-beam-induced current measurements confirm the presence of a p–n junction, located at the p-ZnO/n-GaN interface. The calculated diffusion length and activation energy of minority carriers are presented. The heterostructures exhibit strong absorption in the UV range with a four orders of magnitude high bright-to-dark current ratio.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Electronic structure of a graphene superlattice with massive Dirac fermions

We study the electronic and transport properties of a graphene-based superlattice theoretically by using an effective Dirac equation. The superlattice consists of a periodic potential applied on a single-layer graphene deposited on a substrate that opens an energy gap of 2Δ in its electronic structure. We find that extra Dirac points appear in the electronic band structure under certain conditions, so it is possible to close the gap between the conduction and valence minibands. We show that the energy gap E{sub g} can be tuned in the range 0 ≤ E{sub g} ≤ 2Δ by changing the periodic potential. We analyze the low energy electronic structure around the contact points and find that the effective Fermi velocity in very anisotropic and depends on the energy gap. We show that the extra Dirac points obtained here behave differently compared to previously studied systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Theoretical study of molecular vibrations in electron momentum spectroscopy experiments on furan: An analytical versus a molecular dynamical approach

The influence of thermally induced nuclear dynamics (molecular vibrations) in the initial electronic ground state on the valence orbital momentum profiles of furan has been theoretically investigated using two different approaches. The first of these approaches employs the principles of Born-Oppenheimer molecular dynamics, whereas the so-called harmonic analytical quantum mechanical approach resorts to an analytical decomposition of contributions arising from quantized harmonic vibrational eigenstates. In spite of their intrinsic differences, the two approaches enable consistent insights into the electron momentum distributions inferred from new measurements employing electron momentum spectroscopy and an electron impact energy of 1.2 keV. Both approaches point out in particular an appreciable influence of a few specific molecular vibrations of A{sub 1} symmetry on the 9a{sub 1} momentum profile, which can be unravelled from considerations on the symmetry characteristics of orbitals and their energy spacing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Effect of interfacial coupling on photocatalytic performance of large scale MoS{sub 2}/TiO{sub 2} hetero-thin films

Interface electronic behavior of two-dimensional large scale MoS{sub 2}/TiO{sub 2} hetero-thin films has been studied using photoemission spectroscopy. We show a clear experimental evidence for type II band alignment and upward band bending (∼0.55 eV) at the interface of this system. The valence band offset at monolayer MoS{sub 2}/TiO{sub 2} interface was measured to be 2.15 eV, while the conduction band offset was 1.00 eV. The unique interface band positions introduce a strong build-in electric field for efficient electron-hole separation. In addition, thermal treatment results in better interfacial coupling and charge separation efficiency thus enhanced visible light photoactivity. Our results explicate the mechanism and emphasize its huge potential in visible light photocatalysis.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Effect of electron-electron interaction on cyclotron resonance in high-mobility InAs/AlSb quantum wells

We report observation of electron-electron (e-e) interaction effect on cyclotron resonance (CR) in InAs/AlSb quantum well heterostructures. High mobility values allow us to observe strongly pronounced triple splitting of CR line at noninteger filling factors of Landau levels ν. At magnetic fields, corresponding to ν > 4, experimental values of CR energies are in good agreement with single-electron calculations on the basis of eight-band k ⋅ p Hamiltonian. In the range of filling factors 3 < ν < 4 pronounced, splitting of CR line, exceeding significantly the difference in single-electron CR energies, is discovered. The strength of the splitting increases when occupation of the partially filled Landau level tends to a half, being in qualitative agreement with previous prediction by MacDonald and Kallin [Phys. Rev. B 40, 5795 (1989)]. We demonstrate that such behaviour of CR modes can be quantitatively described if one takes into account both electron correlations and the mixing between conduction and valence bands in the calculations of matrix elements of e-e interaction.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Impact of implementing the Meyer-Neldel behavior of carrier emission pre-factors in solar cell and optical detector modeling

The Meyer-Neldel behavior reported for the emission probabilities of electrons and holes was included in our code, replacing the gap state capture cross sections of the Shockley-Read-Hall formalisms with capture cross sections containing an exponential function of the trap energy depth. The Meyer-Neldel energies for electrons and holes are the slopes of these exponentials. Our results indicate that emission probabilities of neutral states no deeper than approximately 0.45 eV and 0.37 eV from the conduction and valence band edges, respectively, can show a Meyer-Neldel behavior only, while on the other hand, its implementation in deeper gap states makes the replication of experimental J-V curves of p-i-n solar cells and detectors impossible. The Meyer-Neldel behavior can be included in all neutral capture cross sections of acceptor-like tail states without affecting the J-V characteristics, while it cannot be included in all capture cross sections of neutral donor-like tail states and/or defect states without predicting device performances below the experimental figures, that become even lower when it is also included in charged capture cross sections. The implementation of the anti Meyer-Neldel behavior at tail states gives rise to slightly better and reasonable device performances.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2015

Semi-insulating Sn-Zr-O: Tunable resistance buffer layers

Highly resistive and transparent (HRT) buffer layers are critical components of solar cells and other opto-electronic devices. HRT layers are often undoped transparent conducting oxides. However, these oxides can be too conductive to form an optimal HRT. Here, we present a method to produce HRT layers with tunable electrical resistivity, despite the presence of high concentrations of unintentionally or intentionally added dopants in the film. This method relies on alloying wide-bandgap, high-k dielectric materials (e.g., ZrO{sub 2}) into the host oxide to tune the resistivity. We demonstrate Sn{sub x}Zr{sub 1−x}O{sub 2}:F films with tunable resistivities varying from 0.001 to 10 Ω cm, which are controlled by the Zr mole fraction in the films. Increasing Zr suppresses carriers by expanding the bandgap almost entirely by shifting the valence-band position, which allows the HRT layers to maintain good conduction-band alignment for a low-resistance front contact.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Barrierless proton transfer across weak CH⋯O hydrogen bonds in dimethyl ether dimer

We present a combined computational and threshold photoelectron photoion coincidence study of two isotopologues of dimethyl ether, (DME − h{sub 6}){sub n} and (DME − d{sub 6}){sub n}n = 1 and 2, in the 9–14 eV photon energy range. Multiple isomers of neutral dimethyl ether dimer were considered, all of which may be present, and exhibited varying C–H⋯O interactions. Results from electronic structure calculations predict that all of them undergo barrierless proton transfer upon photoionization to the ground electronic state of the cation. In fact, all neutral isomers were found to relax to the same radical cation structure. The lowest energy dissociative photoionization channel of the dimer leads to CH{sub 3}OHCH{sub 3}{sup +} by the loss of CH{sub 2}OCH{sub 3} with a 0 K appearance energy of 9.71 ± 0.03 eV and 9.73 ± 0.03 eV for (DME − h{sub 6}){sub 2} and deuterated (DME − d{sub 6}){sub 2}, respectively. The ground state threshold photoelectron spectrum band of the dimethyl ether dimer is broad and exhibits no vibrational structure. Dimerization results in a 350 meV decrease of the valence band appearance energy, a 140 meV decrease of the band maximum, thus an almost twofold increase in the ground state band width, compared with DME − d{sub 6} monomer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Gate controlled electronic transport in monolayer MoS{sub 2} field effect transistor

The electronic spin and valley transport properties of a monolayer MoS{sub 2} are investigated using the non-equilibrium Green's function formalism combined with density functional theory. Due to the presence of strong Rashba spin orbit interaction (RSOI), the electronic valence bands of monolayer MoS{sub 2} are split into spin up and spin down Zeeman-like texture near the two inequivalent vertices K and K′ of the first Brillouin zone. When the gate voltage is applied in the scattering region, an additional strong RSOI is induced which generates an effective magnetic field. As a result, electron spin precession occurs along the effective magnetic field, which is controlled by the gate voltage. This, in turn, causes the oscillation of conductance as a function of the magnitude of the gate voltage and the length of the gate region. This current modulation due to the spin precession shows the essential feature of the long sought Datta-Das field effect transistor (FET). From our results, the oscillation periods for the gate voltage and gate length are found to be approximately 2.2 V and 20.03a{sub B} (a{sub B} is Bohr radius), respectively. These observations can be understood by a simple spin precessing model and indicate that the electron behaviors in monolayer MoS{sub 2} FET are both spin and valley related and can easily be controlled by the gate.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Determination of the Schottky barrier height of ferromagnetic contacts to few-layer phosphorene

Phosphorene, the 2D analogue of black phosphorus, is a promising material for studying spin transport due to its low spin-orbit coupling and its ½ nuclear spin, which could allow the study of hyperfine effects. In this work, the properties of permalloy (Py) and cobalt (Co) contacts to few-layer phosphorene are presented. The Schottky barrier height was extracted and determined as a function of gate bias. Flat-band barrier heights, relative to the valence band edge, of 110 meV and 200 meV were determined for Py and Co, respectively. These results are important for future studies of spin transport in phosphorene.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Spectroscopic and electrical calculation of band alignment between atomic layer deposited SiO{sub 2} and β-Ga{sub 2}O{sub 3} (2{sup ¯}01)

The energy band alignment between atomic layer deposited (ALD) SiO{sub 2} and β-Ga{sub 2}O{sub 3} (2{sup ¯}01) is calculated using x-ray photoelectron spectroscopy and electrical measurement of metal-oxide semiconductor capacitor structures. The valence band offset between SiO{sub 2} and Ga{sub 2}O{sub 3} is found to be 0.43 eV. The bandgap of ALD SiO{sub 2} was determined to be 8.6 eV, which gives a large conduction band offset of 3.63 eV between SiO{sub 2} and Ga{sub 2}O{sub 3}. The large conduction band offset makes SiO{sub 2} an attractive gate dielectric for power devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗