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At least 1,765 records · Page 98
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Study of the confined states in Al{sub x}Ga{sub 1−x}As/GaAs/vacuum surface quantum well

In this paper, we investigate the optical properties of confined electronic states in ultra-thin Al{sub 0.27}Ga{sub 0.73}As/GaAs/vacuum surface quantum wells by using photoreflectance spectroscopy at room temperature. Well-resolved doublet structures were found in the spectra. The energy of the features increases with decreasing well width in agreement with the predictions of a model of the transition energy between confined electron and hole states in a surface quantum well. Both the transition broadening and intensity behaviors are also well explained by the effective mass approximation theory. The offset between the un-perturbed theoretical transition energy and the experimental data has been explained by surface-state interaction effects. Moreover, the fact that the light hole ground state in the surface quantum well can be pushed out from the surface quantum well has been directly observed experimentally.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The intensity of forbidden torsional transitions in electronic spectra of molecules with a 6-fold barrier: Application to toluenes

Franck-Condon forbidden transitions involving methyl rotor modes are seen in the S{sub 1} ← S{sub 0} spectrum of toluene and toluene-like molecules. The strongest of these rotor transitions (m{sup ″} = 1 → m{sup ′} = 2, m{sup ″} = 0 → m{sup ′} = 3a{sub 1}{sup ″}, and m{sup ″} = 1 → m{sup ′} = 4) have been shown by Walker et al. [J. Chem. Phys. 102, 8718 (1995)] to gain intensity through the rotor equivalent of the Herzberg-Teller mechanism. Despite the m{sup ″} = 0 → m{sup ′} = 3a{sub 2}{sup ″} transition being forbidden in this formalism, it is sporadically observed. We show that this transition derives oscillator strength from incomplete mixing of the −3 and +3 free rotor basis states due to torsion-rotation coupling. Calculations demonstrate that this mechanism quantitatively explains the intensities observed for toluene, including their temperature dependence. Because the −3/+3 mixing is weakest when the torsional barrier height, V{sub 6}, is small, the m{sup ″} = 0 → m{sup ′} = 3a{sub 2}{sup ″} transition increases in intensity as |V{sub 6}| decreases. The temperature and |V{sub 6}| dependencies explain why reports of the 0 → 3a{sub 2}{sup ″} transition have been intermittent. The torsion-rotation coupling mechanism is predicted to also give significant intensity to m = 0 → m = 6a{sub 2}{sup ′} transitions relative to m = 0 → m = 6a{sub 1}{sup ′} transitions and to provide intensity to 0 → 3a{sub 2} transitions in molecules with a 3-fold (V{sub 3}) barrier. Comparison between the observed and calculated rotor band contours shows, unexpectedly, that the 3a{sub 1}{sup ″} constants fail to predict the 3a{sub 2}{sup ″} contour despite these two states being derived from the same free rotor basis states. Comparison with the observed spectrum also reveals differences in the separation of the S{sub 1} 3a{sub 2}{sup ″} and 3a{sub 1}{sup ″} levels. The V{sub 6} value determined from analysis of the high resolution, rotationally resolved m{sup ″} = 0 → m{sup ′} = 3a{sub 1}{sup ″} spectrum overestimates the 3a{sub 2}{sup ″}–3a{sub 1}{sup ″} separation by 0.6 cm{sup −1}. We postulate that this may be due to torsion-vibration coupling. The observed toluene torsion-rotation contours have been modeled to provide estimates of the rotational constants for several of the torsional states.

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

Ballooning modes localized near the null point of a divertor

The stability of ballooning modes localized to the null point in both the standard and snowflake divertors is considered. Ideal magnetohydrodynamics is used. A series expansion of the flux function is performed in the vicinity of the null point with the lowest, non-vanishing term retained for each divertor configuration. The energy principle is used with a trial function to determine a sufficient instability threshold. It is shown that this threshold depends on the orientation of the flux surfaces with respect to the major radius with a critical angle appearing due to the convergence of the field lines away from the null point. When the angle the major radius forms with respect to the flux surfaces exceeds this critical angle, the system is stabilized. Further, the scaling of the instability threshold with the aspect ratio and the ratio of the scrape-off-layer width to the major radius is shown. It is concluded that ballooning modes are not a likely candidate for driving convection in the vicinity of the null for parameters relevant to existing machines. However, the results place a lower bound on the width of the heat flux in the private flux region. To explain convective mixing in the vicinity of the null point, new consideration should be given to an axisymmetric mixing mode [W. A. Farmer and D. D. Ryutov, Phys. Plasmas 20, 092117 (2013)] as a possible candidate to explain current experimental results.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Photoluminescence properties and crystallization of silicon quantum dots in hydrogenated amorphous Si-rich silicon carbide films

Silicon quantum dots (QDs) embedded in hydrogenated amorphous Si-rich silicon carbide (α-SiC:H) thin films were realized by plasma-enhanced chemical vapor deposition process and post-annealing. Fluorescence spectroscopy was used to characterize the room-temperature photoluminescence properties. X-ray photoelectron spectroscopy was used to analyze the element compositions and bonding configurations. Ultraviolet visible spectroscopy, Raman scattering, and high-resolution transmission electron microscopy were used to display the microstructural properties. Photoluminescence measurements reveal that there are six emission sub-bands, which behave in different ways. The peak wavelengths of sub-bands P1, P2, P3, and P6 are pinned at about 425.0, 437.3, 465.0, and 591.0 nm, respectively. Other two sub-bands, P4 is red-shifted from 494.6 to 512.4 nm and P5 from 570.2 to 587.8 nm with temperature increasing from 600 to 900 °C. But then are both blue-shifted, P4 to 500.2 nm and P5 to 573.8 nm from 900 to 1200 °C. The X-ray photoelectron spectroscopy analysis shows that the samples are in Si-rich nature, Si-O and Si-N bonds consumed some silicon atoms. The structure characterization displays that a separation between silicon phase and SiC phase happened; amorphous and crystalline silicon QDs synthesized with increasing the annealing temperature. P1, P2, P3, and P6 sub-bands are explained in terms of defect-related emission, while P4 and P5 sub-bands are explained in terms of quantum confinement effect. A correlation between the peak wavelength shift, as well as the integral intensity of the spectrum and crystallization of silicon QDs is supposed. These results help clarify the probable luminescence mechanisms and provide the possibility to optimize the optical properties of silicon QDs in Si-rich α-SiC: H materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Nonlinear photoresponse of field effect transistors terahertz detectors at high irradiation intensities

Terahertz power dependence of the photoresponse of field effect transistors, operating at frequencies from 0.1 to 3 THz for incident radiation power density up to 100 kW/cm{sup 2} was studied for Si metal–oxide–semiconductor field-effect transistors and InGaAs high electron mobility transistors. The photoresponse increased linearly with increasing radiation intensity up to the kW/cm{sup 2} range. Nonlinearity followed by saturation of the photoresponse was observed for all investigated field effect transistors for intensities above several kW/cm{sup 2}. The observed photoresponse nonlinearity is explained by nonlinearity and saturation of the transistor channel current. A theoretical model of terahertz field effect transistor photoresponse at high intensity was developed. The model explains quantitative experimental data both in linear and nonlinear regions. Our results show that dynamic range of field effect transistors is very high and can extend over more than six orders of magnitudes of power densities (from ∼0.5 mW/cm{sup 2} to ∼5 kW/cm{sup 2})

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

The effect of diamagnetic flows on turbulent driven ion toroidal rotation

Turbulent momentum redistribution determines the radial profile of rotation in a tokamak. The momentum transport driven by diamagnetic flow effects is an important piece of the radial momentum transport for sub-sonic rotation, which is often observed in experiments. In a non-rotating state, the diamagnetic flow and the E × B flow must cancel. The diamagnetic flow and the E × B flow have different effects on the turbulent momentum flux, and this difference in behavior induces intrinsic rotation. The momentum flux is evaluated using gyrokinetic equations that are corrected to higher order in the ratio of the poloidal Larmor radius to the minor radius, which requires evaluation of the diamagnetic corrections to Maxwellian equilibria. To study the momentum transport due to diamagnetic flow effects, three experimental observations of ion rotation are examined. First, a strong pressure gradient at the plasma edge is shown to result in a significant inward momentum transport due to the diamagnetic effect, which may explain the observed peaking of rotation in a high confinement mode. Second, the direction of momentum transport is shown to change as collisionality increases, which is qualitatively consistent with the observed reversal of intrinsic rotation by varying plasma density and current. Last, the dependence of the intrinsic momentum flux on the magnetic shear is found, and it may explain the observed rotation changes in the presence of lower hybrid current drive.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Metal-insulator transition in Na{sub x}WO{sub 3}: Photoemission spectromicroscopy study

We have investigated the validity of percolation model, which is quite often invoked to explain the metal-insulator transition in sodium tungsten bronzes, Na{sub x}WO{sub 3} by photoelectron spectromicroscopy. The spatially resolved direct spectromicroscopic probing on both the insulating and metallic phases of high quality single crystals of Na{sub x}WO{sub 3} reveals the absence of any microscopic inhomogeneities embedded in the system within the experimental limit. Neither any metallic domains in the insulating host nor any insulating domains in the metallic host have been found to support the validity of percolation model to explain the metal-insulator transition in Na{sub x}WO{sub 3}.

36 MATERIALS SCIENCE↗
DOE OSTI2014

AGB stars and presolar grains

Among presolar materials recovered in meteorites, abundant SiC and Al{sub 2}O{sub 3} grains of AGB origins were found. They showed records of C, N, O, {sup 26}Al and s-element isotopic ratios that proved invaluable in constraining the nucleosynthesis models for AGB stars [1, 2]. In particular, when these ratios are measured in SiC grains, they clearly reveal their prevalent origin in cool AGB circumstellar envelopes and provide information on both the local physics and the conditions at the nucleosynthesis site (the H- and He-burning layers deep inside the structure). Among the properties ascertained for the main part of the SiC data (the so-called mainstream ones), we mention a large range of {sup 14}N/{sup 15}N ratios, extending below the solar value [3], and {sup 12}C/{sup 13}C ratios ≳ 30. Other classes of grains, instead, display low carbon isotopic ratios (≳ 10) and a huge dispersion for N isotopes, with cases of large {sup 15}N excess. In the same grains, isotopes currently feeded by slow neutron captures reveal the characteristic pattern expected from this process at an efficiency slightly lower than necessary to explain the solar main s-process component. Complementary constraints can be found in oxide grains, especially Al{sub 2}O{sub 3} crystals. Here, the oxygen isotopes and the content in {sup 26}Al are of a special importance for clarifying the partial mixing processes that are known to affect evolved low-mass stars. Successes in modeling the data, as well as problems in explaining some of the mentioned isotopic ratios through current nucleosynthesis models are briefly outlined.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Kinetic mix mechanisms in shock-driven inertial confinement fusion implosions

Shock-driven implosions of thin-shell capsules, or ''exploding pushers,'' generate low-density, high-temperature plasmas in which hydrodynamic instability growth is negligible and kinetic effects can play an important role. Data from implosions of thin deuterated-plastic shells with hydroequivalent D 3 He gas fills ranging from pure deuterium to pure 3 He [H. G. Rinderknecht et al., Phys. Rev. Lett. 112, 135001 (2014)] were obtained to evaluate non-hydrodynamic fuel-shell mix mechanisms. Simulations of the experiments including reduced ion kinetic models support ion diffusion as an explanation for these data. Several additional kinetic mechanisms are investigated and compared to the data to determine which are important in the experiments. Shock acceleration of shell deuterons is estimated to introduce mix less than or comparable to the amount required to explain the data. Beam-target mechanisms are found to produce yields at most an order of magnitude less than the observations

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Local atomic order, electronic structure and electron transport properties of Cu-Zr metallic glasses

We studied atomic and electronic structures of binary Cu-Zr metallic glasses (MGs) using combined experimental and computational methods including X-ray absorption fine structure spectroscopy, electrical resistivity, thermoelectric power (TEP) measurements, molecular dynamics (MD) simulations, and ab-initio calculations. The results of MD simulations and extended X-ray absorption fine structure analysis indicate that atomic order of Cu-Zr MGs and can be described in terms of interpenetrating icosahedral-like clusters involving five-fold symmetry. MD configurations were used as an input for calculations of theoretical electronic density of states (DOS) functions which exhibits good agreement with the experimental X-ray absorption near-edge spectra. We found no indication of minimum of DOS at Fermi energy predicted by Mott's nearly free electron (NFE) model for glass-forming alloys. The theoretical DOS was subsequently used to test Mott's model describing the temperature variation of electrical resistivity and thermoelectric power of transition metal-based MGs. We demonstrate that the measured temperature variations of electrical resistivity and TEP remain in a contradiction with this model. On the other hand, the experimental temperature dependence of electrical resistivity can be explained by incipient localization of conduction electrons. It is shown that weak localization model works up to relatively high temperatures when localization is destroyed by phonons. Our results indicate that electron transport properties of Cu-Zr MGs are dominated by localization effects rather than by electronic structure. We suggest that NFE model fails to explain a relatively high glass-forming ability of binary Cu-Zr alloys.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Observation of early shell-dopant mix in OMEGA direct-drive implosions and comparisons with radiation-hydrodynamic simulations

Temporally, spatially, and spectrally resolved x-ray image data from direct-drive implosions on OMEGA were interpreted with the aid of radiation-hydrodynamic simulations. Neither clean calculations nor those using a turbulent mix model can explain fully the observed migration of shell-dopant material (titanium) into the core. Shell-dopant migration was observed via time-dependent, spatially integrated spectra, and spatially and spectrally resolved x-ray images of capsule implosions and resultant dopant emissions. The titanium emission was centrally peaked in narrowband x-ray images. In post-processed clean simulations, the peak titanium emission forms in a ring in self-emission images as the capsule implodes. Post-processed simulations with mix reproduce trends in time-dependent, spatially integrated spectra, as well having centrally peaked Ti emission in synthetic multiple monochromatic imager. However, mix simulations still do not transport Ti to the core as is observed in the experiment. This suggests that phenomena in addition to the turbulent mix must be responsible for the transport of Ti. Simple diffusion estimates are unable to explain the early Ti mix into the core. Mechanisms suggested for further study are capsule surface roughness, illumination non-uniformity, and shock entrainment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Strong spin-orbit coupling and Zeeman spin splitting in angle dependent magnetoresistance of Bi{sub 2}Te{sub 3}

We have studied angle dependent magnetoresistance of Bi{sub 2}Te{sub 3} thin film with field up to 9 T over 2–20 K temperatures. The perpendicular field magnetoresistance has been explained by the Hikami-Larkin-Nagaoka theory alone in a system with strong spin-orbit coupling, from which we have estimated the mean free path, the phase coherence length, and the spin-orbit relaxation time. We have obtained the out-of-plane spin-orbit relaxation time to be small and the in-plane spin-orbit relaxation time to be comparable to the momentum relaxation time. The estimation of these charge and spin transport parameters are useful for spintronics applications. For parallel field magnetoresistance, we have confirmed the presence of Zeeman effect which is otherwise suppressed in perpendicular field magnetoresistance due to strong spin-orbit coupling. The parallel field data have been explained using both the contributions from the Maekawa-Fukuyama localization theory for non-interacting electrons and Lee-Ramakrishnan theory of electron-electron interactions. The estimated Zeeman g-factor and the strength of Coulomb screening parameter agree well with the theory. Finally, the anisotropy in magnetoresistance with respect to angle has been described by the Hikami-Larkin-Nagaoka theory. This anisotropy can be used in anisotropic magnetic sensor applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Photo annealing effect on p-doped inverted organic solar cell

We report the transient positive photo annealing effect in which over 600% boost of power conversion efficiency was observed in inverted organic photovoltaic devices (OPV) made from P3HT/PCBM by spray method, after 2 hrs of constant solar AM 1.5 irradiation at low temperature. This is opposite to usual photodegradation of OPV, and cannot be explained by thermal activation alone since the mere temperature effect could only account for 30% of the enhancement. We have investigated the temperature dependence, cell geometry, oxygen influence, and conclude that, for p-doped active layer at room temperature, the predominant mechanism is photo-desorption of O{sub 2}, which eliminates electron traps and reduces space charge screening. As temperature decreases, thermal activation and deep trap-state filling start to show noticeable effect on the enhancement of photocurrent at intermediate low temperature (T = 125 K). At very low temperature, the dominant mechanism for photo annealing is trap-filling, which significantly reduces recombination between free and trapped carriers. At all temperature, photo annealing effect depends on illumination direction from cathode or anode. We also explained the large fluctuation of photocurrent by the capture/reemit of trapped electrons from shallow electron traps of O{sub 2}{sup -} generated by photo-doping. Our study has demonstrated the dynamic process of photo-doping and photo-desorption, and shown that photo annealing in vacuum can be an efficient method to improve OPV device efficiency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Anomalous effect due to oxygen vacancy accumulation below the electrode in bipolar resistance switching Pt/Nb:SrTiO{sub 3} cells

In conventional semiconductor theory, greater doping decreases the electronic resistance of a semiconductor. For the bipolar resistance switching (BRS) phenomena in oxides, the same doping principle has been used commonly to explain the relationship between the density variation of oxygen vacancies (V{sub o}¨) and the electronic resistance. We find that the V{sub o}¨ density can change at a depth of ∼10 nm below the Pt electrodes in Pt/Nb:SrTiO{sub 3} cells, depending on the resistance state. Using electron energy loss spectroscopy and secondary ion mass spectrometry, we found that greater V{sub o}¨ density underneath the electrode resulted in higher resistance, contrary to the conventional doping principle of semiconductors. To explain this seemingly anomalous experimental behavior, we provide quantitative explanations on the anomalous BRS behavior by simulating the mobile V{sub o}¨ [J. S. Lee et al., Appl. Phys. Lett. 102, 253503 (2013)] near the Schottky barrier interface.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A comparison between semi-spheroid- and dome-shaped quantum dots coupled to wetting layer

During the epitaxial growth method, self-assembled semi-spheroid-shaped quantum dots (QDs) are formed on the wetting layer (WL). However for sake of simplicity, researchers sometimes assume semi-spheroid-shaped QDs to be dome-shaped (hemisphere). In this work, a detailed and comprehensive study on the difference between electronic and transition properties of dome- and semi-spheroid-shaped quantum dots is presented. We will explain why the P-to-S intersubband transition behaves the way it does. The calculated results for intersubband P-to-S transition properties of quantum dots show two different trends for dome-shaped and semi-spheroid-shaped quantum dots. The results are interpreted using the probability of finding electron inside the dome/spheroid region, with emphasis on the effects of wetting layer. It is shown that dome-shaped and semi-spheroid-shaped quantum dots feature different electronic and transition properties, arising from the difference in lateral dimensions between dome- and semi-spheroid-shaped QDs. Moreover, an analogy is presented between the bound S-states in the quantum dots and a simple 3D quantum mechanical particle in a box, and effective sizes are calculated. The results of this work will benefit researchers to present more realistic models of coupled QD/WL systems and explain their properties more precisely.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Sulfur dimers adsorbed on Au(111) as building blocks for sulfur octomers formation: A density functional study

Experimental scanning tunneling microscopy (STM) studies have shown for more than two decades rectangular formations when sulfur atoms are deposited on Au(111) surfaces. The precursors have ranged from simple molecules or ions, such as SO{sub 2} gas or sulfide anions, to more complex organosulfur compounds. We investigated, within the framework of the Density Functional Theory, the structure of these rectangular patterns assuming them entirely composed of sulfur atoms as the experimental evidence suggests. The sulfur coverage at which the simulations were carried out (0.67 ML or higher) provoked that the sulfur-sulfur association had to be taken into account for achieving a good agreement between the sets of simulated and experimental STM images. A combination of four sulfur dimers per rectangular formation properly explained the trends obtained by the experimental STM analysis which were related with the rectangles' size and shape fluctuations together with sulfur-sulfur distances within these rectangles. Finally, a projected density of states analysis showed that the dimers were capable of altering the Au(5d) electronic states at the same level as atomic sulfur adsorbed at low coverage. Besides, sulfur dimers states were perfectly distinguished, whose presence near and above the Fermi level can explain both: sulfur-sulfur bond elongation and dimers stability when they stayed adsorbed on the surface at high coverage.

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

Macro- and microscopic properties of strontium doped indium oxide

Solid state synthesis and physical mechanisms of electrical conductivity variation in polycrystalline, strontium doped indium oxide In{sub 2}O{sub 3}:(SrO){sub x} were investigated for materials with different doping levels at different temperatures (T = 20–300 °C) and ambient atmosphere content including humidity and low pressure. Gas sensing ability of these compounds as well as the sample resistance appeared to increase by 4 and 8 orders of the magnitude, respectively, with the doping level increase from zero up to x = 10%. The conductance variation due to doping is explained by two mechanisms: acceptor-like electrical activity of Sr as a point defect and appearance of an additional phase of SrIn{sub 2}O{sub 4}. An unusual property of high level (x = 10%) doped samples is a possibility of extraordinarily large and fast oxygen exchange with ambient atmosphere at not very high temperatures (100–200 °C). This peculiarity is explained by friable structure of crystallite surface. Friable structure provides relatively fast transition of samples from high to low resistive state at the expense of high conductance of the near surface layer of the grains. Microscopic study of the electro-diffusion process at the surface of oxygen deficient samples allowed estimation of the diffusion coefficient of oxygen vacancies in the friable surface layer at room temperature as 3 × 10{sup −13} cm{sup 2}/s, which is by one order of the magnitude smaller than that known for amorphous indium oxide films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Luminescence quenching of conductive Si nanocrystals via “Linkage emission”: Hopping-like propagation of infrared-excited Auger electrons

Phosphorus (P) is an n-type dopant for conductive silicon nanocrystals (Si-nc's), the electrical activation of which may be monitored through a non-radiative Auger recombination process that quenches the Si-nc luminescence. We investigated this quenching mechanism through electrical measurements of Si-nc's. Infrared-excited Auger electron emission as the non-radiative process was directly probed and the dynamics of the process are determined from a frequency response analysis. To explain the dynamics, we propose a model in which Auger electrons with a low kinetic energy establish a local inter-nanocrystal conductance and the repetition of this local conductance results in a constant photocurrent (“linkage emission”). This emission becomes significant by electron filling in the Si-nc's owing to the electrical activation of P, which is consistent with observed luminescence quenching behavior. We found that the IR photo-excited emission is distinct from the thermally induced hopping conduction and show that confined, rather than trapped, charges are the source of the Auger electrons. Thus, the process consumes both confined charges and the recombination energy for Auger emission, which explains the luminescence quenching mechanism of Si-nc:P.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗