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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 955 records · Page 53
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Spin-resolved Andreev transport through a double quantum-dot system: Role of the Rashba spin-orbit interaction

Using the nonequilibrium Green's function technique, spin-related Andreev tunneling through a double quantum-dot device attached to a ferromagnetic and a superconducting leads in the presence of the Rashba spin-orbit interaction is explored. We derive the general formulas of spin-related currents, which provide an insight into the Andreev reflection. Our study demonstrates that the spin-polarized Andreev reflection can be achieved, even the pure spin injection may be realized via the spin-orbit coupling and the Zeeman field. The currents show the interesting step-like behaviors and the pronounced rectification effect in the Andreev reflection regime, and the magnitude of currents can be enhanced with increasing the spin polarization of the ferromagnetic electrode. The strong Zemann field and the relative temperature are not favor of the spin-related Andreev transport; moreover, the existence of negative differential conductance of the spin-polarized current under certain conditions is observed and analyzed. These results provide the new ways to manipulate the spin-dependent transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Modulation of contact resistance between metal and graphene by controlling the graphene edge, contact area, and point defects: An ab initio study

A systematic first-principles non-equilibrium Green's function study is conducted on the contact resistance between a series of metals (Au, Ag, Pt, Cu, Ni, and Pd) and graphene in the side contact geometry. Different factors such as the termination of the graphene edge, contact area, and point defect in contacted graphene are investigated. Notable differences are observed in structural configurations and electronic transport characteristics of these metal-graphene contacts, depending on the metal species and aforementioned influencing factors. It is found that the enhanced chemical reactivity of the graphene due to dangling bonds from either the unsaturated graphene edge or point defects strengthens the metal-graphene bonding, leading to a considerable contact resistance reduction for weakly interacting metals Au and Ag. For stronger interacting metals Pt and Cu, a slightly reduced contact resistance is found due to such influencing factors. However, the wetting metals Ni and Pd most strongly hybridize with graphene, exhibiting negligible dependence on the above influencing factors. This study provides guidance for the optimization of metal-graphene contacts at an atomic scale.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Spectral properties of waves in superlattices with 2D and 3D inhomogeneities

We investigate the dynamic susceptibility and one-dimensional density of states in an initially sinusoidal superlattice containing simultaneously 2D phase inhomogeneities simulating correlated rough-nesses of superlattice interfaces and 3D amplitude inhomogeneities of the superlattice layer materials. The analytic expression for the averaged Green's function of the sinusoidal superlattice with two phase inhomogeneities is derived in the Bourret approximation. It is shown that the effect of increasing asymmetry in the peak heights of dynamic susceptibility at the Brillouin zone boundary of the superlattice, which was discovered earlier [15] upon an increase in root-mean-square (rms) fluctuations, also takes place upon an increase in the correlation wavenumber of inhomogeneities. However, the peaks in this case also become closer, and the width and depth of the gap in the density of states decrease thereby. It is shown that the enhancement of rms fluctuations of 3D amplitude inhomogeneities in a superlattice containing 2D phase inhomogeneities suppresses the effect of dynamic susceptibility asymmetry and leads to a slight broadening of the gap in the density of states and a decrease in its depth. Targeted experiments aimed at detecting the effects studied here would facilitate the development of radio-spectroscopic and optical methods for identifying the presence of inhomogeneities of various dimensions in multilayer magnetic and optical structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

B-spline algebraic diagrammatic construction: Application to photoionization cross-sections and high-order harmonic generation

We present the first implementation of the ab initio many-body Green's function method, algebraic diagrammatic construction (ADC), in the B-spline single-electron basis. B-spline versions of the first order [ADC(1)] and second order [ADC(2)] schemes for the polarization propagator are developed and applied to the ab initio calculation of static (photoionization cross-sections) and dynamic (high-order harmonic generation spectra) quantities. We show that the cross-section features that pose a challenge for the Gaussian basis calculations, such as Cooper minima and high-energy tails, are found to be reproduced by the B-spline ADC in a very good agreement with the experiment. We also present the first dynamic B-spline ADC results, showing that the effect of the Cooper minimum on the high-order harmonic generation spectrum of Ar is correctly predicted by the time-dependent ADC calculation in the B-spline basis. The present development paves the way for the application of the B-spline ADC to both energy- and time-resolved theoretical studies of many-electron phenomena in atoms, molecules, and clusters.

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

Enhanced spin Seebeck effect in a germanene p-n junction

Spin Seebeck effect in a germanene p-n junction is studied by using the nonequilibrium Green's function method combined with the tight-binding Hamiltonian. We find that the thermal bias ΔT can generate spin thermopower when a local exchange field is applied on one edge of the germanene nano-ribbon. The magnitude of the spin thermopower can be modulated by the potential drop across the two terminals of the p-n junction. When the value of the potential drop is smaller than the spin-orbit interaction strength, the spin thermopower is enhanced by two orders of magnitude larger as compared to the case of zero p-n voltage. Optimal temperature corresponding to maximum spin thermopower is insensitive to the potential drop. In the p-n region, maximum spin thermopower can be obtained at relatively higher temperatures. When the value of the potential drop is larger than that of the spin-orbit interaction, however, the spin Seebeck effect decays rapidly with increasing potential drop or temperature. By optimizing the structure parameters, the magnitude of the spin thermopower can be remarkably enhanced due to the coexistence of the exchange field and the potential drop.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Nernst and Seebeck effects in HgTe/CdTe topological insulator

The Seebeck and Nernst effects in HgTe/CdTe quantum wells are studied using the tight-binding Hamiltonian and the nonequilibrium Green's function method. The Seebeck coefficient, S{sub c}, and the Nernst coefficient, N{sub c}, oscillate as a function of E{sub F}, where E{sub F} is the Fermi energy. The Seebeck coefficient shows peaks when the Fermi energy crosses the discrete transverse channels, and the height of the nth peak of the S{sub c} is [ln2/(1/2 +|n|)] for E{sub F} > 0. For the case E{sub F} < 0, the values of the peaks are negative, but the absolute values of the first five peaks are the same as those for E{sub F} > 0. The 6th peak of S{sub c} reaches the value [ln2/1.35] due to a higher density of states. When a magnetic field is applied, the Nernst coefficient appears. However, the values of the peaks for N{sub c} are all positive. For a weak magnetic field, the temperature suppresses the oscillation of the Seebeck and Nernst coefficients but increases their magnitude. For a large magnetic field, because of the highly degenerate Landau levels, the peaks of the Seebeck coefficient at position E{sub F}=−12, 10, 28meV, and Nernst coefficient at E{sub F}=−7, 10meV are robust against the temperature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Theory of charge transport in molecular junctions: From Coulomb blockade to coherent tunneling

We study charge transport through molecular junctions in the presence of electron-electron interaction using the nonequilibrium Green's function techniques and the renormalized perturbation theory. In the perturbation treatment, the zeroth-order Hamiltonian of the molecular junction is composed of independent single-impurity Anderson's models, which act as the channels where charges come through or occupy, and the interactions between different channels are treated as the perturbation. Using this scheme, the effects of molecule-lead, electron-electron, and hopping interactions are included nonperturbatively, and the charge transport processes can thus be studied in the intermediate parameter range from the Coulomb blockade to the coherent tunneling regimes. The concept of quasi-particles is introduced to describe the kinetic process of charge transport, and then the electric current can be studied and calculated. As a test study, the Hubbard model is used as the molecular Hamiltonian to simulate dimeric and trimeric molecular junctions. Various nonlinear current-voltage characteristics, including Coulomb blockade, negative differential resistance, rectification, and current hysteresis, are shown in the calculations, and the mechanisms are elucidated.

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

Photon-assisted tunneling through a topological superconductor with Majorana bound states

Employing the Keldysh Nonequilibrium Green’s function method, we investigate time-dependent transport through a topological superconductor with Majorana bound states in the presence of a high frequency microwave field. It is found that Majorana bound states driven by photon-assisted tunneling can absorb(emit) photons and the resulting photon-assisted tunneling side band peaks can split the Majorana bound state that then appears at non-zero bias. This splitting breaks from the current opinion that Majorana bound states appear only at zero bias and thus provides a new experimental method for detecting Majorana bound states in the Non-zero-energy mode. We not only demonstrate that the photon-assisted tunneling side band peaks are due to Non-zero-energy Majorana bound states, but also that the height of the photon-assisted tunneling side band peaks is related to the intensity of the microwave field. It is further shown that the time-varying conductance induced by the Majorana bound states shows negative values for a certain period of time, which corresponds to a manifestation of the phase coherent time-varying behavior in mesoscopic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Controllable spin polarization and spin filtering in a zigzag silicene nanoribbon

Using non-equilibrium Green's function, we study the spin-dependent electron transport properties in a zigzag silicene nanoribbon. To produce and control spin polarization, it is assumed that two ferromagnetic strips are deposited on the both edges of the silicene nanoribbon and an electric field is perpendicularly applied to the nanoribbon plane. The spin polarization is studied for both parallel and anti-parallel configurations of exchange magnetic fields induced by the ferromagnetic strips. We find that complete spin polarization can take place in the presence of perpendicular electric field for anti-parallel configuration and the nanoribbon can work as a perfect spin filter. The spin direction of transmitted electrons can be easily changed from up to down and vice versa by reversing the electric field direction. For parallel configuration, perfect spin filtering can occur even in the absence of electric field. In this case, the spin direction can be changed by changing the electron energy. Finally, we investigate the effects of nonmagnetic Anderson disorder on spin dependent conductance and find that the perfect spin filtering properties of nanoribbon are destroyed by strong disorder, but the nanoribbon retains these properties in the presence of weak disorder.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Effects of local field and inherent strain in reflectance anisotropy spectra of A{sup III}B{sup V} semiconductors with naturally oxidized surfaces

Reflectance anisotropy (RA) spectra of naturally oxidized (001) surfaces of GaAs and InAs crystals are measured for photon energies from 1.5 up to 5.5 eV. The differential high-accuracy RA spectra reveal features substantially different from those caused by either a reconstruction of clean surface or a built-in near-surface electric field. Models of atomic structure with anisotropic transition layers of excess arsenic atoms specific for GaAs(001)/oxide and InAs(001)/oxide interfaces are proposed. In conformity with these models, a general theory of reflectance anisotropy is developed for semiconductor/oxide interfaces within the Green's function technique. The theory takes into account the combined effect of local field due to interface dipoles and of intrinsic near-surface strain of the crystal. Measured RA spectra are analyzed in the model of valence-bond dipoles occupying a rectangular lattice in a multilayer medium. Comparing the measured and calculated spectra, we conclude that RA spectra of oxidized GaAs(001) and InAs(001) surfaces are simultaneously influenced by interface and near-surface anisotropies. The former is responsible for the broad-band spectral features which are associated with polarizability of the valence bonds attached to As atoms at the crystal/oxide interface. The near-surface anisotropy is due to inherent uniaxial straining the near-surface region of crystal. The effect of strain on RA spectra is experimentally and theoretically substantiated for GaAs crystal wafers undergone a uniaxial applied stress. Basically, this work results in the following. It establishes the physical nature of different levels of RA spectra observed in a majority of papers, but never analyzed. It demonstrates how the studied features of RA spectra could be applied for optical characterization of strained interfaces and atomic layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Theoretical Study of Superconducting Gap Parameters, Density of States, and Condensation Energy of Two-Band Iron-Based Superconductor BaFe{sub 2}(As{sub 1−x}P{sub x}){sub 2}

This research work focuses on the theoretical study of superconducting gap parameters, density of states, and condensation energy of two-band iron-based superconductor BaFe{sub 2}(As{sub 1−x}P{sub x}){sub 2}. By developing a model Hamiltonian for the given system and by using the double time temperature-dependent Green’s function formalism, we obtained mathematical expressions for superconducting order parameters for the electron intra-band (Δ{sub e}), hole intra-band (Δ{sub h}), inter-band between the two bands (Δ{sub eh}) and superconducting transition temperature (T{sub C}). Furthermore, we obtained the density of states for each intra-band, N(ε) and condensation energy (E{sub c}) for BaFe{sub 2}(As{sub 1−x}P{sub x}){sub 2}. By using the experimental values and by considering some plausible approximations of the parameters in the obtained expressions, phase diagrams of superconducting order parameters for Δ{sub e}, Δ{sub h}, and Δ{sub eh} versus temperature and superconducting transition temperature (T{sub C}) versus the inter-band pairing potential (V{sub eh}) are plotted. We also plotted the density of states for the electron intra-band, N{sub e}(ε) and hole intra-band, N{sub h}(ε) versus excitation energy (ε) at T = 0K, and the variation of density of states with temperature. Similarly, phase diagrams of condensation energy (E{sub c}) versus temperature, inter-band pairing potential, and superconducting transition temperature are plotted for the material. Our results are in agreement with previous findings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

GW and Bethe-Salpeter study of small water clusters

We study within the GW and Bethe-Salpeter many-body perturbation theories the electronic and optical properties of small (H{sub 2}O){sub n} water clusters (n = 1-6). Comparison with high-level CCSD(T) Coupled-Cluster at the Single Double (Triple) levels and ADC(3) Green’s function third order algebraic diagrammatic construction calculations indicates that the standard non-self-consistent G{sub 0}W{sub 0}@PBE or G{sub 0}W{sub 0}@PBE0 approaches significantly underestimate the ionization energy by about 1.1 eV and 0.5 eV, respectively. Consequently, the related Bethe-Salpeter lowest optical excitations are found to be located much too low in energy when building transitions from a non-self-consistent G{sub 0}W{sub 0} description of the quasiparticle spectrum. Simple self-consistent schemes, with update of the eigenvalues only, are shown to provide a weak dependence on the Kohn-Sham starting point and a much better agreement with reference calculations. The present findings rationalize the theory to experiment possible discrepancies observed in previous G{sub 0}W{sub 0} and Bethe-Salpeter studies of bulk water. The increase of the optical gap with increasing cluster size is consistent with the evolution from gas to dense ice or water phases and results from an enhanced screening of the electron-hole interaction.

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

Quantum calculations of the carrier mobility: Methodology, Matthiessen's rule, and comparison with semi-classical approaches

We discuss carrier mobilities in the quantum Non-Equilibrium Green's Functions (NEGF) framework. We introduce a method for the extraction of the mobility that is free from contact resistance contamination and with minimal needs for ensemble averages. We focus on silicon thin films as an illustration, although the method can be applied to various materials such as semiconductor nanowires or carbon nanostructures. We then introduce a new paradigm for the definition of the partial mobility μ{sub M} associated with a given elastic scattering mechanism “M,” taking phonons (PH) as a reference (μ{sub M}{sup −1}=μ{sub PH+M}{sup −1}−μ{sub PH}{sup −1}). We argue that this definition makes better sense in a quantum transport framework as it is free from long range interference effects that can appear in purely ballistic calculations. As a matter of fact, these mobilities satisfy Matthiessen's rule for three mechanisms [e.g., surface roughness (SR), remote Coulomb scattering (RCS) and phonons] much better than the usual, single mechanism calculations. We also discuss the problems raised by the long range spatial correlations in the RCS disorder. Finally, we compare semi-classical Kubo-Greenwood (KG) and quantum NEGF calculations. We show that KG and NEGF are in reasonable agreement for phonon and RCS, yet not for SR. We discuss the reasons for these discrepancies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Quantum confinement in self-assembled two-dimensional nanoporous honeycomb networks at close-packed metal surfaces

Quantum confinement of a two-dimensional electron gas by supramolecular nanoporous networks is investigated using the boundary elements method based on Green’s functions for finite geometries and electron plane wave expansion for periodic systems. The “particle in a box” picture was analyzed for cases with selected symmetries that model previously reported architectures constructed from organic and metal-organic scattering centers confining surface state electrons of Ag(111) and Cu(111). First, by analyzing a series of cases with systematically defined parameters (scattering geometry, potentials, and effective broadening), we demonstrate how the scattering processes affect the properties of the confined electrons. For the features of the local density of states reported by scanning tunneling spectroscopy (STS), we disentangle the contributions of lifetime broadening and splitting of quantum well states due to coupling of neighboring quantum dots. For each system, we analyze the local electron density distribution and relate it to the corresponding band structure as calculated within the plane-wave expansion framework. Then, we address two experimental investigations, where in one case only STS data and in the other case mainly angle-resolved photoemission spectroscopy (ARPES) data were reported. In both cases, the experimental findings can be successfully simulated. Furthermore, the missing information can be complemented because our approach allows to correlate the information obtained by STS with that of ARPES. The combined analysis of several observations suggests that the scattering potentials created by the network originate primarily from the adsorbate-induced changes of the local surface dipole barrier.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Computational modeling and analysis of thermoelectric properties of nanoporous silicon

In this paper, thermoelectric properties of nanoporous silicon are modeled and studied by using a computational approach. The computational approach combines a quantum non-equilibrium Green's function (NEGF) coupled with the Poisson equation for electrical transport analysis, a phonon Boltzmann transport equation (BTE) for phonon thermal transport analysis and the Wiedemann-Franz law for calculating the electronic thermal conductivity. By solving the NEGF/Poisson equations self-consistently using a finite difference method, the electrical conductivity σ and Seebeck coefficient S of the material are numerically computed. The BTE is solved by using a finite volume method to obtain the phonon thermal conductivity k{sub p} and the Wiedemann-Franz law is used to obtain the electronic thermal conductivity k{sub e}. The figure of merit of nanoporous silicon is calculated by ZT=S{sup 2}σT/(k{sub p}+k{sub e}). The effects of doping density, porosity, temperature, and nanopore size on thermoelectric properties of nanoporous silicon are investigated. It is confirmed that nanoporous silicon has significantly higher thermoelectric energy conversion efficiency than its nonporous counterpart. Specifically, this study shows that, with a n-type doping density of 10{sup 20} cm{sup –3}, a porosity of 36% and nanopore size of 3 nm × 3 nm, the figure of merit ZT can reach 0.32 at 600 K. The results also show that the degradation of electrical conductivity of nanoporous Si due to the inclusion of nanopores is compensated by the large reduction in the phonon thermal conductivity and increase of absolute value of the Seebeck coefficient, resulting in a significantly improved ZT.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Atomistic modeling of energy band alignment in CdSeTe surfaces

Atomistic modeling based on Desnity Functional Theory (DFT)- 1/2 method coupled with surface Green’s function has been employed to investigate the energy band alignment results in cadmium selenium telluride (CdSeTe) surfaces. The structural and electronic properties of the bulk ternary alloy were established before cleaving the CdSeTe low index surface facets. The dependency of atomic-scale electronic features on different plane orientations was explored by studying the energy band alignment diagrams in the unreconstructed and reconstructed surfaces. While the low index CdSeTe surface geometry reconstructions replicate the CdTe surface geometries, the energy band alignment features of the unreconstructed and reconstructed CdSeTe surfaces differ from those observed in CdTe low index surfaces. The structurally relaxed reconstructed CdSeTe surface results in purely flat bands as opposed to an internal cusp feature observed in CdTe surfaces. The presence of an internal energy cusp in CdTe(111) surfaces is expected to play a key role in enhancing the hole charge transport towards the back of CdTe-only solar cell device and the absence of such feature in CdSeTe surface may explain one of the reason for the lower performance of CdSeTe-only solar cell seen experimentally.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A linear response framework for quantum simulation of bosonic and fermionic correlation functions

Response functions are a fundamental aspect of physics; they represent the link between experimental observations and the underlying quantum many-body state. However, this link is often under-appreciated, as the Lehmann formalism for obtaining response functions in linear response has no direct link to experiment. Within the context of quantum computing, and via a linear response framework, we restore this link by making the experiment an inextricable part of the quantum simulation. This method can be frequency- and momentum-selective, avoids limitations on operators that can be directly measured, and can be more efficient than competing methods. As prototypical examples of response functions, we demonstrate that both bosonic and fermionic Green’s functions can be obtained, and apply these ideas to the study of a charge-density-wave material on the ibm_auckland superconducting quantum computer. The linear response method provides a robust framework for using quantum computers to study systems in physics and chemistry.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Selective sensing of ethylene and glucose using carbon-nanotube-based sensors: an ab initio investigation

Functionalized carbon nanotubes have great potential for nanoscale sensing applications, yet many aspects of their sensing mechanisms are not understood. Here, two paradigmatic sensor configurations for detection of biologically important molecules are investigated through ab initio calculations: a non-covalently functionalized nanotube for glucose detection and a covalently functionalized nanotube for ethylene detection. Glucose and ethylene control key life processes of humans and plants, respectively, despite of their structural and chemical simplicity. The sensors’ electrical conductance and transmission coefficients are evaluated at the full density-functional theory level via the non-equilibrium Green's function method. We also investigate the effects of the density of the receptors, the band gaps of the nanotubes, the source–drain voltages, and the atomic modification of the receptor on detection sensitivities. A clear atomistic picture emerges about the mechanisms involved in glucose and ethylene sensing. While semiconducting nanotubes exhibit good sensitivities in both cases, the current through metallic nanotubes is only weakly affected by analyte attachment. These quantitative results could guide the design of improved sensors.

Chemistry↗