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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

The physics and chemistry of the Schottky barrier height

The formation of the Schottky barrier height (SBH) is a complex problem because of the dependence of the SBH on the atomic structure of the metal-semiconductor (MS) interface. Existing models of the SBH are too simple to realistically treat the chemistry exhibited at MS interfaces. This article points out, through examination of available experimental and theoretical results, that a comprehensive, quantum-mechanics-based picture of SBH formation can already be constructed, although no simple equations can emerge, which are applicable for all MS interfaces. Important concepts and principles in physics and chemistry that govern the formation of the SBH are described in detail, from which the experimental and theoretical results for individual MS interfaces can be understood. Strategies used and results obtained from recent investigations to systematically modify the SBH are also examined from the perspective of the physical and chemical principles of the MS interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Synthesis and electrical conductivity of multilayer silicene

The epitaxial growth and the electrical resistance of multilayer silicene on the Ag(111) surface has been investigated. We show that the atomic structure of the first silicene layer differs from the next layers and that the adsorption of Si induces the formation of extended silicene terraces surrounded by step bunching. Thanks to the controlled contact formation between the tips of a multiple probe scanning tunneling microscope and these extended terraces, a low sheet resistance, albeit much higher than the electrical resistance of the underlying silver substrate, has been measured, advocating for the electrical viability of multilayer silicene.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Motion of 1/3<111> dislocations on Σ3 (112) twin boundaries in nanotwinned copper

The atomic structure of Σ3 (112) ITBs in nanotwinned Cu is investigated by using aberration-corrected high resolution transmission electron microscopy (HRTEM) and in situ HRTEM observations. The Σ3 (112) ITBs are consisted of periodically repeated three partial dislocations. The in situ HRTEM results show that 1/3[111] partial dislocation moves on the Σ3 (112) incoherent twin boundary (ITB), which was accompanied by a migration of the ITB. A dislocation reaction mechanism is proposed for the motion of 1/3[111] Frank partial dislocation, in which the 1/3[111] partial dislocation exchanges its position with twin boundary dislocations in sequence. In this way, the 1/3[111] dislocation can move on the incoherent twin boundary in metals with low stacking fault energy. Meanwhile, the ITB will migrate in its normal direction accordingly. These results provide insight into the reaction mechanism of 1/3[111] dislocations and ITBs and the associated migration of ITBs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effect of strongly coupled plasma on photoionization cross section

The effect of strongly coupled plasma on the ground state photoionization cross section is studied. In the non relativistic dipole approximation, cross section is evaluated from bound-free transition matrix element. The bound and free state wave functions are obtained by solving the radial Schrodinger equation with appropriate plasma potential. We have used ion sphere potential (ISP) to incorporate the plasma effects in atomic structure calculation. This potential includes the effect of static plasma screening on nuclear charge as well as the effect of confinement due to the neighbouring ions. With ISP, the radial equation is solved using Shooting method approach for hydrogen like ions (Li{sup +2}, C{sup +5}, Al{sup +12}) and lithium like ions (C{sup +3}, O{sup +5}). The effect of strong screening and confinement is manifested as confinement resonances near the ionization threshold for both kinds of ions. The confinement resonances are very much dependent on the edge of the confining potential and die out as the plasma density is increased. Plasma effect also results in appearance of Cooper minimum in lithium like ions, which was not present in case of free lithium like ions. With increasing density the position of Cooper minimum shifts towards higher photoelectron energy. The same behaviour is also true for weakly coupled plasma where plasma effect is modelled by Debye-Huckel potential.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Direct experimental evidence for the reversal of carrier type upon hydrogen intercalation in epitaxial graphene/SiC(0001)

Raman spectroscopy and scanning tunneling microscopy/spectroscopy measurements are performed to determine the atomic structure and electronic properties of H-intercalated graphene/SiC(0001) obtained by annealing the as-grown epitaxial graphene in hydrogen atmosphere. While the as-grown graphene is found to be n-type with the Dirac point (E{sub D}) at 450 and 350 meV below Fermi level for the 1st and 2nd layer, the H-intercalated graphene is p-type with E{sub D} at 320 and 200 meV above. In addition, ripples are observed in the now quasi-free standing graphene decoupled from the SiC substrate. This causes fluctuations in the Dirac point that directly follow the undulations of the ripples, resulting in electron and hole puddles in the H-intercalated graphene/SiC(0001)

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

An electrostatic nanogenerator based on ZnO/ZnS core/shell electrets with stabilized quasi-permanent charge

ZnO-based nanogenerators with excellent performance and convenient functionalization are particularly desirable for self-powered technology, which is however difficult to achieve simultaneously in traditional piezoelectric ZnO nanogenerators. Here, we report a design of electrostatic ZnO nanogenerator by virtue of a type-II ZnO/ZnS core/shell nanostructure electrets, which can turn acoustic waves into electric power with an energy conversion efficiency of 2.2%. The ZnO/ZnS core/shell electrets are charged by ultraviolet irradiation with a long-term stability of the electrostatic charges under ambient condition. The electronic and atomic structure evolution in the charged ZnO/ZnS core/shell electrets are also discussed by detailed experimental and theoretical investigations. This design opens up an alternative path for fabricating robust ZnO-based nanogenerator for future nanotechnology application.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Anisotropic In distribution in InGaN core-shell nanowires

In this work, we investigate the local atomic structure of defect-free homogeneous and self-organized core-shell structure nanowires by means of X-ray Absorption Fine Structure (XAFS) Spectroscopy at the In L{sub III} and K edges and Multiwavelength Anomalous Diffraction. The results are interpreted by comparison of the experimental data with X-ray absorption calculations carried out with ab initio structural models. Extended-XAFS data analysis at In K-edge shows an anisotropic In distribution in the second nearest neighbors pointing out to a deviation from randomness in In distribution for the core-shell sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electronic and optical properties of pure and modified diamondoids studied by many-body perturbation theory and time-dependent density functional theory

Diamondoids are small diamond nanoparticles (NPs) that are built up from diamond cages. Unlike usual semiconductor NPs, their atomic structure is exactly known, thus they are ideal test-beds for benchmarking quantum chemical calculations. Their usage in spintronics and bioimaging applications requires a detailed knowledge of their electronic structure and optical properties. In this paper, we apply density functional theory (DFT) based methods to understand the electronic and optical properties of a few selected pure and modified diamondoids for which accurate experimental data exist. In particular, we use many-body perturbation theory methods, in the G{sub 0}W{sub 0} and G{sub 0}W{sub 0}+BSE approximations, and time-dependent DFT in the adiabatic local density approximation. We find large quasiparticle gap corrections that can exceed thrice the DFT gap. The electron-hole binding energy can be as large as 4 eV but it is considerably smaller than the GW corrections and thus G{sub 0}W{sub 0}+BSE optical gaps are about 50% larger than the Kohn-Sham (KS) DFT gaps. We find significant differences between KS time-dependent DFT and GW+BSE optical spectra on the selected diamondoids. The calculated G{sub 0}W{sub 0} quasiparticle levels agree well with the corresponding experimental vertical ionization energies. We show that nuclei dynamics in the ionization process can be significant and its contribution may reach about 0.5 eV in the adiabatic ionization energies.

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

Ab-initio modeling of electromechanical coupling at Si surfaces

The electromechanical coupling at the silicon (100) and (111) surfaces was studied via density functional theory by calculating the response of the ionization potential and the electron affinity to different types of strain. We find a branched strain response of those two quantities with different coupling coefficients for negative and positive strain values. This can be attributed to the reduced crystal symmetry due to anisotropic strain, which partially lifts the degeneracy of the valence and conduction bands. Only the Si(111) electron affinity exhibits a monotonously linear strain response, as the conduction band valleys remain degenerate under strain. The strain response of the surface dipole is linear and seems to be dominated by volume changes. Our results may help to understand the mechanisms behind electromechanical coupling at an atomic level in greater detail and for different electronic and atomic structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Electromagnetic model for near-field microwave microscope with atomic resolution: Determination of tunnel junction impedance

An electrodynamic model is proposed for the tunneling microwave microscope with subnanometer space resolution as developed by Lee et al. [Appl. Phys. Lett. 97, 183111 (2010)]. Tip-sample impedance Z{sub a} was introduced and studied in the tunneling and non-tunneling regimes. At tunneling breakdown, the microwave current between probe and sample flows along two parallel channels characterized by impedances Z{sub p} and Z{sub t} that add up to form overall impedance Z{sub a}. Quantity Z{sub p} is the capacitive impedance determined by the near field of the probe and Z{sub t} is the impedance of the tunnel junction. By taking into account the distance dependences of effective tip radius r{sub 0}(z) and tunnel resistance R{sub t}(z) = Re[Z{sub t}(z)], we were able to explain the experimentally observed dependences of resonance frequency f{sub r}(z) and quality factor Q{sub L}(z) of the microscope. The obtained microwave resistance R{sub t}(z) and direct current tunnel resistance R{sub t}{sup dc}(z) exhibit qualitatively similar behavior, although being largely different in both magnitude and the characteristic scale of height dependence. Interpretation of the microwave images of the atomic structure of test samples proved possible by taking into account the inductive component of tunnel impedance ImZ{sub t} = ωL{sub t}. Relation ωL{sub t}/R{sub t} ≈ 0.235 was obtained.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes

The atomic structure and the electron transfer properties of hydrogen bonds formed between two carboxylated alkanethiol molecules connected to gold electrodes are investigated by employing the non-equilibrium Green's function formalism combined with density functional theory. Three types of molecular junctions are constructed, in which one carboxyl alkanethiol molecule contains two methylene, –CH{sub 2}, groups and the other one is composed of one, two, or three –CH{sub 2} groups. Our calculations show that, similarly to the cases of isolated carboxylic acid dimers, in these molecular junctions the two carboxyl, –COOH, groups form two H-bonds resulting in a cyclic structure. When self-interaction corrections are explicitly considered, the calculated transmission coefficients of these three H-bonded molecular junctions at the Fermi level are in good agreement with the experimental values. The analysis of the projected density of states confirms that the covalent Au–S bonds localized at the molecule-electrode interfaces and the electronic coupling between –COOH and S dominate the low-bias junction conductance. Following the increase of the number of the –CH{sub 2} groups, the coupling between –COOH and S decreases deeply. As a result, the junction conductance decays rapidly as the length of the H-bonded molecules increases. These findings not only provide an explanation to the observed distance dependence of the electron transfer properties of H-bonds, but also help the design of molecular devices constructed through H-bonds.

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

Tunneling magnetoresistance phenomenon utilizing graphene magnet electrode

Using magnetic rare-metals for spintronic devices is facing serious problems for the environmental contamination and the limited material-resource. In contrast, by fabricating ferromagnetic graphene nanopore arrays (FGNPAs) consisting of honeycomb-like array of hexagonal nanopores with hydrogen-terminated zigzag-type atomic structure edges, we reported observation of polarized electron spins spontaneously driven from the pore edge states, resulting in rare-metal-free flat-energy-band ferromagnetism. Here, we demonstrate observation of tunneling magnetoresistance (TMR) behaviors on the junction of cobalt/SiO{sub 2}/FGNPA electrode, serving as a prototype structure for future rare-metal free TMR devices using magnetic graphene electrodes. Gradual change in TMR ratios is observed across zero-magnetic field, arising from specified alignment between pore-edge- and cobalt-spins. The TMR ratios can be controlled by applying back-gate voltage and by modulating interpore distance. Annealing the SiO{sub 2}/FGNPA junction also drastically enhances TMR ratios up to ∼100%.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Sharp chemical interface in epitaxial Fe{sub 3}O{sub 4} thin films

Chemically sharp interface was obtained on single phase single oriented Fe{sub 3}O{sub 4} (001) thin film (7 nm) grown on NiO (001) substrate using oxygen assisted molecular beam epitaxy. Refinement of the atomic structure, stoichiometry, and oxygen vacancies were determined by soft and hard x-ray photoelectron spectroscopy, low energy electron diffraction and synchrotron based X-ray reflectivity, and X-ray diffraction. Our results demonstrate an epitaxial growth of the magnetite layer, perfect iron stoichiometry, absence of oxygen vacancies, and the existence of an intermixing free interface. Consistent magnetic and electrical characterizations are also shown.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Low-bias negative differential resistance effect in armchair graphene nanoribbon junctions

Graphene nanoribbons with armchair edges (AGNRs) have bandgaps that can be flexibly tuned via the ribbon width. A junction made of a narrower AGNR sandwiched between two wider AGNR leads was recently reported to possess two perfect transmission channels close to the Fermi level. Here, we report that by using a bias voltage to drive these transmission channels into the gap of the wider AGNR lead, we can obtain a negative differential resistance (NDR) effect. Owing to the intrinsic properties of the AGNR junctions, the on-set bias reaches as low as ∼0.2 V and the valley current almost vanishes. We further show that such NDR effect is robust against details of the atomic structure of the junction, substrate, and whether the junction is made by etching or by hydrogenation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Density and x-ray emission profile relationships in highly ionized high-Z laser-produced plasmas

We present a benchmark measurement of the electron density profile in the region where the electron density is 10{sup 19 }cm{sup –3} and where the bulk of extreme ultraviolet (EUV) emission occurs from isotropically expanding spherical high-Z gadolinium plasmas. It was found that, due to opacity effects, the observed EUV emission is mostly produced from an underdense region. We have analyzed time-resolved emission spectra with the aid of atomic structure calculations and find the multiple ion charge states around 18+ during the laser pulse irradiation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Nanoscale determinant to brighten up GaN:Eu red light-emitting diode: Local potential of Eu-defect complexes

Emission sites in GaN:Eu red light-emitting diodes (LEDs) were investigated using a new spectroscopy technique, namely, site-selective pulse-driven emission spectroscopy (PDES). The PDES, in which the emission intensity of a pulse-driven LED is recorded with respect to the pulse frequency, revealed the charge-trapping dynamics of the Eu emission sites. We found that a determinant of the emission intensity of the sites was not their relative abundance, but rather the spatial extent of the local potential, which determines the effectiveness of the capture of injection charges. Minor sites with wider potentials enhanced the emission intensity of the LED, resulting in emission spectra that differ from those obtained using the photoluminescence of a GaN:Eu thin film. The potential curve is determined by the atomic structure of the complexes, which consist of a Eu dopant and nearby defects in the GaN host. The extent was characterized by a parameter, namely, cutoff frequency, and the emission sites with the wider and narrower potentials in the GaN:Eu LED were found to have cutoff frequencies of 400 kHz and 3 MHz, respectively. The cutoff frequency of 3 MHz was found to be the upper limit for emission sites in the LED. The emission site with the wider potential is useful for slower devices such as light fixtures, while the site with the narrower potential is useful for faster devices such as opto-isolators.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Optimal Ge/SiGe nanofin geometries for hole mobility enhancement: Technology limit from atomic simulations

We use first principles simulations to engineer Ge nanofins for maximum hole mobility by controlling strain tri-axially through nano-patterning. Large-scale molecular dynamics predict fully relaxed, atomic structures for experimentally achievable nanofins, and orthogonal tight binding is used to obtain the corresponding electronic structure. Hole transport properties are then obtained via a linearized Boltzmann formalism. This approach explicitly accounts for free surfaces and associated strain relaxation as well as strain gradients which are critical for quantitative predictions in nanoscale structures. We show that the transverse strain relaxation resulting from the reduction in the aspect ratio of the fins leads to a significant enhancement in phonon limited hole mobility (7× over unstrained, bulk Ge, and 3.5× over biaxially strained Ge). Maximum enhancement is achieved by reducing the width to be approximately 1.5 times the height and further reduction in width does not result in additional gains. These results indicate significant room for improvement over current-generation Ge nanofins, provide geometrical guidelines to design optimized geometries and insight into the physics behind the significant mobility enhancement.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗