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Sample records for nonequilibrium electron transport

  1. Nonequilibrium electronic transport in a one-dimensional Mott insulator

    SciTech Connect

    Heidrich-Meisner, F.; Gonzalez, Ivan; Al-Hassanieh, K. A.; Feiguin, A. E.; Rozenberg, M. J.; Dagotto, Elbio R

    2010-01-01

    We calculate the nonequilibrium electronic transport properties of a one-dimensional interacting chain at half filling, coupled to noninteracting leads. The interacting chain is initially in a Mott insulator state that is driven out of equilibrium by applying a strong bias voltage between the leads. For bias voltages above a certain threshold we observe the breakdown of the Mott insulator state and the establishment of a steady-state elec- tronic current through the system. Based on extensive time-dependent density-matrix renormalization-group simulations, we show that this steady-state current always has the same functional dependence on voltage, independent of the microscopic details of the model and we relate the value of the threshold to the Lieb-Wu gap. We frame our results in terms of the Landau-Zener dielectric breakdown picture. Finally, we also discuss the real-time evolution of the current, and characterize the current-carrying state resulting from the breakdown of the Mott insulator by computing the double occupancy, the spin structure factor, and the entanglement entropy.

  2. Nonlinear electronic transport in nanoscopic devices: nonequilibrium Green's functions versus scattering approach

    NASA Astrophysics Data System (ADS)

    Hernández, Alexis R.; Lewenkopf, Caio H.

    2013-04-01

    We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the I- V characteristics of a given device to arbitrary powers of the applied voltages. By doing so, we are able to relate the NEGF method to the scattering approach, showing their similarities and differences and calculate the conductance coefficients to arbitrary order. We demonstrate that the electronic current given by NEGF is gauge invariant to all orders in powers of V, and discuss the requirements for gauge invariance in the standard density functional theory (DFT) implementations in molecular electronics. We also analyze the symmetries of the nonlinear conductance coefficients with respect to a magnetic field inversion and the violation of the Onsager reciprocity relations with increasing source-drain bias.

  3. An electrohydrodynamics model for non-equilibrium electron and phonon transport in metal films after ultra-short pulse laser heating

    NASA Astrophysics Data System (ADS)

    Zhou, Jun; Li, Nianbei; Yang, Ronggui

    2015-06-01

    The electrons and phonons in metal films after ultra-short pulse laser heating are in highly non-equilibrium states not only between the electrons and the phonons but also within the electrons. An electrohydrodynamics model consisting of the balance equations of electron density, energy density of electrons, and energy density of phonons is derived from the coupled non-equilibrium electron and phonon Boltzmann transport equations to study the nonlinear thermal transport by considering the electron density fluctuation and the transient electric current in metal films, after ultra-short pulse laser heating. The temperature evolution is calculated by the coupled electron and phonon Boltzmann transport equations, the electrohydrodynamics model derived in this work, and the two-temperature model. Different laser pulse durations, film thicknesses, and laser fluences are considered. We find that the two-temperature model overestimates the electron temperature at the front surface of the film and underestimates the damage threshold when the nonlinear thermal transport of electrons is important. The electrohydrodynamics model proposed in this work could be a more accurate prediction tool to study the non-equilibrium electron and phonon transport process than the two-temperature model and it is much easier to be solved than the Boltzmann transport equations.

  4. Electron Transport and Related Nonequilibrium Distribution Functions in Large Scale ICF Plasma

    NASA Astrophysics Data System (ADS)

    Rozmus, W.; Chapman, T.; Brantov, A. V.; Winjum, B.; Berger, R.; Brunner, S.; Bychenkov, V. Yu.; Tableman, A.

    2014-10-01

    Using the Vlasov-Fokker Fokker-Planck (VFP) code OSHUN and higher order perturbative solutions to the VFP equation, we have studied electron distribution functions (EDF) in inhomogeneous and hot hohlraum plasmas of relevant to the current ICF experiments. For these inhomogeneous ICF plasmas characterized by with the temperature and density gradients consistent with the high flux model [M. D. Rosen et al., HEDP 7, 180 (2011)], nonequilibrium EDF often display unphysical properties related to first and second order derivatives at larger velocities. These EDF strongly modify the linear plasma response, including Lanadau damping of Langmuir waves, electrostatic fluctuation levels, and instability gain coefficients We have found that Langmuir waves propagating in the direction of the heat flow have increased Lanadau damping compared to damping calculated from a Maxwellian EDF, while Langmuir waves propagating in the direction of the temperature gradients are far less damped as compared to damping calculated from the Maxwellian EDF. These effects have been discussed in the context of stimulated Raman scattering, Langmuir decay instability and Thomson scattering experiments.

  5. Emittance growth of an nonequilibrium intense electron beam in a transport channel with discrete focusing

    SciTech Connect

    Carlsten, B.E.

    1997-02-01

    The author analyzes the emittance growth mechanisms for a continuous, intense electron beam in a focusing transport channel, over distances short enough that the beam does not reach equilibrium. The emittance grows from the effect of nonlinear forces arising from (1) current density nonuniformities, (2) energy variations leading to nonlinearities in the space-charge force even if the current density is uniform, (3) axial variations in the radial vector potential, (4) an axial velocity shear along the beam, and (5) an energy redistribution of the beam as the beam compresses or expands. The emittance growth is studied analytically and numerically for the cases of balanced flow, tight focusing, and slight beam scalloping, and is additionally studied numerically for an existing 6-MeV induction linear accelerator. Rules for minimizing the emittance along a beamline are established. Some emittance growth will always occur, both from current density nonuniformities that arise along the transport and from beam radius changes along the transport.

  6. Nonequilibrium effects in ion and electron transport. Final report 1989-1990

    SciTech Connect

    Gallagher, J.W.; Hudson, D.E.; Kunhardt, E.E.; Van Brunt, R.I.

    1990-11-01

    This volume presents the contributions of the participants in the Sixth International Swarm Seminar, held August 2-5, 1989, at the Webb Institute in Glenn Cove, New York. The Swarm Seminars are traditionally held as relatively small satellite conferences of the International Conference on the Physics of Electronic and Atomic Collisions (ICPEAC) which occurs every two years. The 1989 ICPEAC took place in New York City prior to the Swarm Seminar. The focus of the Swarm Seminars has been on basic research relevant to understanding the transport of charged particles, mainly electrons and ions, in weakly ionized gases. This field that tends to bridge the gap between studies of fundamental binary atomic and molecular collision processes and studies of electrical breakdown or discharge phenomena in gases. Topics includes in the 1989 seminar ranged the gamut from direct determinations of charged-particle collision cross sections to use of cross sections and swarm parameters to model the behavior of electrical gas discharges. The range of subjects covered was in many respects similar to that of previous seminars. (js)

  7. Non-equilibrium Transport of Light

    NASA Astrophysics Data System (ADS)

    Wang, Chiao-Hsuan; Taylor, Jacob

    Non-equilibrium Transport of Light The thermalization of light under conditions of parametric coupling to a bath provides a robust chemical potential for light. We study non-equilibrium transport of light using non-equilibrium Green's function approach under the parametric coupling scheme, and explore a potential photonic analogue to the Landauer transport equation. Our results provide understandings of many-body states of photonic matter with chemical potential imbalances. The transport theory of light paves the way for quantum simulation and even practical applications of diode-like circuits using quantum photonic sources in the microwave and optical domain.

  8. An efficient nonequilibrium Green's function formalism combined with density functional theory approach for calculating electron transport properties of molecular devices with quasi-one-dimensional electrodes.

    PubMed

    Qian, Zekan; Li, Rui; Hou, Shimin; Xue, Zengquan; Sanvito, Stefano

    2007-11-21

    An efficient self-consistent approach combining the nonequilibrium Green's function formalism with density functional theory is developed to calculate electron transport properties of molecular devices with quasi-one-dimensional (1D) electrodes. Two problems associated with the low dimensionality of the 1D electrodes, i.e., the nonequilibrium state and the uncertain boundary conditions for the electrostatic potential, are circumvented by introducing the reflectionless boundary conditions at the electrode-contact interfaces and the zero electric field boundary conditions at the electrode-molecule interfaces. Three prototypical systems, respectively, an ideal ballistic conductor, a high resistance tunnel junction, and a molecular device, are investigated to illustrate the accuracy and efficiency of our approach. PMID:18035901

  9. Effective equilibrium theory of nonequilibrium quantum transport

    NASA Astrophysics Data System (ADS)

    Dutt, Prasenjit; Koch, Jens; Han, Jong; Le Hur, Karyn

    2011-12-01

    The theoretical description of strongly correlated quantum systems out of equilibrium presents several challenges and a number of open questions persist. Here, we focus on nonlinear electronic transport through an interacting quantum dot maintained at finite bias using a concept introduced by Hershfield [S. Hershfield, Phys. Rev. Lett. 70 2134 (1993)] whereby one can express such nonequilibrium quantum impurity models in terms of the system's Lippmann-Schwinger operators. These scattering operators allow one to reformulate the nonequilibrium problem as an effective equilibrium problem associated with a modified Hamiltonian. In this paper, we provide a pedagogical analysis of the core concepts of the effective equilibrium theory. First, we demonstrate the equivalence between observables computed using the Schwinger-Keldysh framework and the effective equilibrium approach, and relate Green's functions in the two theoretical frameworks. Second, we expound some applications of this method in the context of interacting quantum impurity models. We introduce a novel framework to treat effects of interactions perturbatively while capturing the entire dependence on the bias voltage. For the sake of concreteness, we employ the Anderson model as a prototype for this scheme. Working at the particle-hole symmetric point, we investigate the fate of the Abrikosov-Suhl resonance as a function of bias voltage and magnetic field.

  10. Electron Systems Out of Equilibrium: Nonequilibrium Green's Function Approach

    NASA Astrophysics Data System (ADS)

    Špička, Václav Velický, Bedřich Kalvová, Anděla

    2015-10-01

    This review deals with the state of the art and perspectives of description of non-equilibrium many body systems using the non-equilibrium Green's function (NGF) method. The basic aim is to describe time evolution of the many-body system from its initial state over its transient dynamics to its long time asymptotic evolution. First, we discuss basic aims of transport theories to motivate the introduction of the NGF techniques. Second, this article summarizes the present view on construction of the electron transport equations formulated within the NGF approach to non-equilibrium. We discuss incorporation of complex initial conditions to the NGF formalism, and the NGF reconstruction theorem, which serves as a tool to derive simplified kinetic equations. Three stages of evolution of the non-equilibrium, the first described by the full NGF description, the second by a Non-Markovian Generalized Master Equation and the third by a Markovian Master Equation will be related to each other.

  11. Electron systems out of equilibrium: Nonequilibrium Green's function approach

    NASA Astrophysics Data System (ADS)

    Špička, Václav; Velický, Bedřich; Kalvová, Anděla

    2014-07-01

    This review deals with the state of the art and perspectives of description of nonequilibrium many-body systems using the nonequilibrium Green's function (NGF) method. The basic aim is to describe time evolution of the many-body system from its initial state over its transient dynamics to its long time asymptotic evolution. First, we discuss basic aims of transport theories to motivate the introduction of the NGF techniques. Second, this article summarizes the present view on construction of the electron transport equations formulated within the NGF approach to nonequilibrium. We discuss incorporation of complex initial conditions to the NGF formalism, and the NGF reconstruction theorem, which serves as a tool to derive simplified kinetic equations. Three stages of evolution of the nonequilibrium, the first described by the full NGF description, the second by a non-Markovian generalized master equation and the third by a Markovian master equation will be related to each other.

  12. Nonequilibrium transport in superconducting filaments

    NASA Technical Reports Server (NTRS)

    Arutyunov, K. YU.; Danilova, N. P.; Nikolaeva, A. A.

    1995-01-01

    The step-like current-voltage characteristics of highly homogeneous single-crystalline tin and indium thin filaments has been measured. The length of the samples L approximately 1 cm was much greater than the nonequilibrium quasiparticle relaxation length Lambda. It was found that the activation of a successive i-th voltage step occurs at current significantly greater than the one derived with the assumption that the phase slip centers are weakly interacting on a scale L much greater than Lambda. The observation of 'subharmonic' fine structure on the voltage-current characteristics of tin filaments confirms the hypothesis of the long-range phase slip centers interaction.

  13. Nonequilibrium Interlayer Transport in Pulsed Laser Deposition

    SciTech Connect

    Tischler, Jonathan Zachary; Eres, Gyula; Larson, Ben C; Rouleau, Christopher M; Zschack, P.; Lowndes, Douglas H

    2006-01-01

    We use time-resolved surface x-ray diffraction measurements with microsecond range resolution to study the growth kinetics of pulsed laser deposited SrTiO3. Time-dependent surface coverages corresponding to single laser shots were determined directly from crystal truncation rod intensity transients. Analysis of surface coverage evolution shows that extremely fast nonequilibrium interlayer transport, which occurs concurrently with the arrival of the laser plume, dominates the deposition process. A much smaller fraction of material, which is governed by the dwell time between successive laser shots, is transferred by slow, thermally driven interlayer transport processes.

  14. Modeling Nonequilibrium Flow and Transport Processes Using HYDRUS

    Technology Transfer Automated Retrieval System (TEKTRAN)

    Accurate process-based modeling of nonequilibrium water flow and solute transport remains a major challenge in vadose zone hydrology. The objective of this paper is to describe a wide range of nonequilibrium flow and transport modeling approaches available within the latest version of the HYDRUS-1D ...

  15. Light-induced electronic non-equilibrium in plasmonic particles.

    PubMed

    Kornbluth, Mordechai; Nitzan, Abraham; Seideman, Tamar

    2013-05-01

    We consider the transient non-equilibrium electronic distribution that is created in a metal nanoparticle upon plasmon excitation. Following light absorption, the created plasmons decohere within a few femtoseconds, producing uncorrelated electron-hole pairs. The corresponding non-thermal electronic distribution evolves in response to the photo-exciting pulse and to subsequent relaxation processes. First, on the femtosecond timescale, the electronic subsystem relaxes to a Fermi-Dirac distribution characterized by an electronic temperature. Next, within picoseconds, thermalization with the underlying lattice phonons leads to a hot particle in internal equilibrium that subsequently equilibrates with the environment. Here we focus on the early stage of this multistep relaxation process, and on the properties of the ensuing non-equilibrium electronic distribution. We consider the form of this distribution as derived from the balance between the optical absorption and the subsequent relaxation processes, and discuss its implication for (a) heating of illuminated plasmonic particles, (b) the possibility to optically induce current in junctions, and (c) the prospect for experimental observation of such light-driven transport phenomena. PMID:23656152

  16. Nonequilibrium electron rings for synchrotron radiation production

    NASA Astrophysics Data System (ADS)

    Owen, Hywel; Williams, Peter H.; Stevenson, Scott

    2013-04-01

    Electron storage rings used for the production of synchrotron radiation (SR) have an output photon brightness that is limited by the equilibrium beam emittance. By using interleaved injection and ejection of bunches from a source with repetition rate greater than 1 kHz, we show that it is practicable to overcome this limit in rings of energy ˜1GeV. Sufficiently short kicker pulse lengths enable effective currents of many milliamperes, which can deliver a significant flux of diffraction-limited soft x-ray photons. Thus, either existing SR facilities may be adapted for nonequilibrium operation, or the technique applied to construct SR rings smaller than their storage ring equivalent.

  17. Electrolytes: transport properties and non-equilibrium thermodynamics

    SciTech Connect

    Miller, D.G.

    1980-12-01

    This paper presents a review on the application of non-equilibrium thermodynamics to transport in electrolyte solutions, and some recent experimental work and results for mutual diffusion in electrolyte solutions.

  18. Study of non-equilibrium transport phenomena

    NASA Technical Reports Server (NTRS)

    Sharma, Surendra P.

    1987-01-01

    Nonequilibrium phenomena due to real gas effects are very important features of low density hypersonic flows. The shock shape and emitted nonequilibrium radiation are identified as the bulk flow behavior parameters which are very sensitive to the nonequilibrium phenomena. These parameters can be measured in shock tubes, shock tunnels, and ballistic ranges and used to test the accuracy of computational fluid dynamic (CFD) codes. Since the CDF codes, by necessity, are based on multi-temperature models, it is also desirable to measure various temperatures, most importantly, the vibrational temperature. The CFD codes would require high temperature rate constants, which are not available at present. Experiments conducted at the NASA Electric Arc-driven Shock Tube (EAST) facility reveal that radiation from steel contaminants overwhelm the radiation from the test gas. For the measurement of radiation and the chemical parameters, further investigation and then appropriate modifications of the EAST facility are required.

  19. Nonequilibrium transport at a dissipative quantum phase transition.

    PubMed

    Chung, Chung-Hou; Le Hur, Karyn; Vojta, Matthias; Wölfle, Peter

    2009-05-29

    We investigate the nonequilibrium transport near a quantum phase transition in a generic and relatively simple model, the dissipative resonant level model, that has many applications for nanosystems. We formulate a rigorous mapping and apply a controlled frequency-dependent renormalization group approach to compute the nonequilibrium current in the presence of a finite bias voltage V and a finite temperature T. For V-->0, we find that the conductance has its well-known equilibrium form, while it displays a distinct nonequilibrium profile at finite voltage. PMID:19519125

  20. Nonequilibrium, steady-state electron transport with N-representable density matrices from the anti-Hermitian contracted Schrödinger equation.

    PubMed

    Rothman, Adam E; Mazziotti, David A

    2010-03-14

    We study molecular conductivity for a one-electron, bath-molecule-bath model Hamiltonian. The primary quantum-mechanical variable is the one-electron reduced density matrix (1-RDM). By identifying similarities between the steady-state Liouville equation and the anti-Hermitian contracted Schrödinger equation (ACSE) [D. A. Mazziotti, Phys. Rev. A 75, 022505 (2007)], we develop a way of enforcing nonequilibrium, steady-state behavior in a time-independent theory. Our results illustrate the relationship between current and voltage in molecular junctions assuming that the total number of electrons under consideration can be fixed across all driving potentials. The impetus for this work is a recent study by Subotnik et al. that also uses the 1-RDM to study molecular conductivity under different assumptions regarding the total number of electrons [J. E. Subotnik et al., J. Chem. Phys. 130, 144105 (2009)]. Unlike calculations in the previous study, our calculations result in 1-RDMs that are fully N-representable. The present work maintains N-representability through a bath-bath mixing that is related to a time-independent relaxation of the baths in the absence of the molecule, as governed by the ACSE. A lack of N-representability can be important since it corresponds to occupying energy states in the molecule or baths with more than one electron or hole (the absence of an electron) in violation of the Pauli principle. For this reason the present work may serve as an important, albeit preliminary, step in designing a 2-RDM/ACSE method for studying steady-state molecular conductivity with an explicit treatment of electron correlation. PMID:20232952

  1. Generalized nonequilibrium vertex correction method in coherent medium theory for quantum transport simulation of disordered nanoelectronics

    NASA Astrophysics Data System (ADS)

    Yan, Jiawei; Ke, Youqi

    2016-07-01

    Electron transport properties of nanoelectronics can be significantly influenced by the inevitable and randomly distributed impurities/defects. For theoretical simulation of disordered nanoscale electronics, one is interested in both the configurationally averaged transport property and its statistical fluctuation that tells device-to-device variability induced by disorder. However, due to the lack of an effective method to do disorder averaging under the nonequilibrium condition, the important effects of disorders on electron transport remain largely unexplored or poorly understood. In this work, we report a general formalism of Green's function based nonequilibrium effective medium theory to calculate the disordered nanoelectronics. In this method, based on a generalized coherent potential approximation for the Keldysh nonequilibrium Green's function, we developed a generalized nonequilibrium vertex correction method to calculate the average of a two-Keldysh-Green's-function correlator. We obtain nine nonequilibrium vertex correction terms, as a complete family, to express the average of any two-Green's-function correlator and find they can be solved by a set of linear equations. As an important result, the averaged nonequilibrium density matrix, averaged current, disorder-induced current fluctuation, and averaged shot noise, which involve different two-Green's-function correlators, can all be derived and computed in an effective and unified way. To test the general applicability of this method, we applied it to compute the transmission coefficient and its fluctuation with a square-lattice tight-binding model and compared with the exact results and other previously proposed approximations. Our results show very good agreement with the exact results for a wide range of disorder concentrations and energies. In addition, to incorporate with density functional theory to realize first-principles quantum transport simulation, we have also derived a general form of

  2. Spin fluctuations of nonequilibrium electrons and excitons in semiconductors

    NASA Astrophysics Data System (ADS)

    Glazov, M. M.

    2016-03-01

    Effects that are related to deviations from thermodynamic equilibrium have a special place in modern physics. Among these, nonequilibrium phenomena in quantum systems attract the highest interest. The experimental technique of spin-noise spectroscopy has became quite widespread, which makes it possible to observe spin fluctuations of charge carriers in semiconductors under both equilibrium and nonequilibrium conditions. This calls for the development of a theory of spin fluctuations of electrons and electron-hole complexes for nonequilibrium conditions. In this paper, we consider a range of physical situations where a deviation from equilibrium becomes pronounced in the spin noise. A general method for the calculation of electron and exciton spin fluctuations in a nonequilibrium state is proposed. A short review of the theoretical and experimental results in this area is given.

  3. Non-equilibrium STLS approach to transport properties of single impurity Anderson model

    NASA Astrophysics Data System (ADS)

    Rezai, Raheleh; Ebrahimi, Farshad

    2014-04-01

    In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron-electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in the non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current-voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron-electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U2 IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior.

  4. Nonequilibrium transport in superconducting tunneling structures.

    SciTech Connect

    Chtchelkatchev, N. M.; Vinokur, V. M.; Baturina, T. I.

    2010-12-01

    We derive the current-voltage (I-V) characteristics of far from equilibrium superconducting tunneling arrays and find that the energy relaxation ensuring the charge transfer occurs in two stages: (i) the energy exchange between charge carriers and the intermediate bosonic agent, environment, and (ii) relaxing the energy further to the (phonon) thermostat, the bath, provided the rate of the environmental modes-phonon interactions is slower than their energy exchange rate with the tunneling junction. For a single junction we find I {proportional_to} (V/R)ln({Lambda}/V), where R is the bare tunnel resistance of the junction and {Lambda} is the high energy cut-off of the electron-environment interaction. In large tunneling arrays comprised of macroscopic number of junctions, low-temperature transport is governed by the cotunneling processes losing energy to the electron-hole environment. Below some critical temperature, T*, the Coulomb interactions open a finite gap in the environment excitations spectrum blocking simultaneously Cooper pair and normal excitations currents through the array; this is the microscopic mechanism of the insulator-to-superinsulator transition.

  5. Non-equilibrium STLS approach to transport properties of single impurity Anderson model

    SciTech Connect

    Rezai, Raheleh Ebrahimi, Farshad

    2014-04-15

    In this work, using the non-equilibrium Keldysh formalism, we study the effects of the electron–electron interaction and the electron-spin correlation on the non-equilibrium Kondo effect and the transport properties of the symmetric single impurity Anderson model (SIAM) at zero temperature by generalizing the self-consistent method of Singwi, Tosi, Land, and Sjolander (STLS) for a single-band tight-binding model with Hubbard type interaction to out of equilibrium steady-states. We at first determine in a self-consistent manner the non-equilibrium spin correlation function, the effective Hubbard interaction, and the double-occupancy at the impurity site. Then, using the non-equilibrium STLS spin polarization function in the non-equilibrium formalism of the iterative perturbation theory (IPT) of Yosida and Yamada, and Horvatic and Zlatic, we compute the spectral density, the current–voltage characteristics and the differential conductance as functions of the applied bias and the strength of on-site Hubbard interaction. We compare our spectral densities at zero bias with the results of numerical renormalization group (NRG) and depict the effects of the electron–electron interaction and electron-spin correlation at the impurity site on the aforementioned properties by comparing our numerical result with the order U{sup 2} IPT. Finally, we show that the obtained numerical results on the differential conductance have a quadratic universal scaling behavior and the resulting Kondo temperature shows an exponential behavior. -- Highlights: •We introduce for the first time the non-equilibrium method of STLS for Hubbard type models. •We determine the transport properties of SIAM using the non-equilibrium STLS method. •We compare our results with order-U2 IPT and NRG. •We show that non-equilibrium STLS, contrary to the GW and self-consistent RPA, produces the two Hubbard peaks in DOS. •We show that the method keeps the universal scaling behavior and correct

  6. Development of a non-equilibrium quantum transport calculation method based on constrained density functional

    NASA Astrophysics Data System (ADS)

    Kim, Han Seul; Kim, Yong-Hoon

    2015-03-01

    We report on the development of a novel first-principles method for the calculation of non-equilibrium quantum transport process. Within the scheme, non-equilibrium situation and quantum transport within the open-boundary condition are described by the region-dependent Δ self-consistent field method and matrix Green's function theory, respectively. We will discuss our solutions to the technical difficulties in describing bias-dependent electron transport at complicated nanointerfaces and present several application examples. Global Frontier Program (2013M3A6B1078881), Basic Science Research Grant (2012R1A1A2044793), EDISON Program (No. 2012M3C1A6035684), and 2013 Global Ph.D fellowship program of the National Research Foundation. KISTI Supercomputing Center (KSC-2014-C3-021).

  7. Generalized non-equilibrium vertex correction method in coherent medium theory for quantum transport simulation of disordered nanoelectronics

    NASA Astrophysics Data System (ADS)

    Yan, Jiawei; Ke, Youqi

    In realistic nanoelectronics, disordered impurities/defects are inevitable and play important roles in electron transport. However, due to the lack of effective quantum transport method, the important effects of disorders remain poorly understood. Here, we report a generalized non-equilibrium vertex correction (NVC) method with coherent potential approximation to treat the disorder effects in quantum transport simulation. With this generalized NVC method, any averaged product of two single-particle Green's functions can be obtained by solving a set of simple linear equations. As a result, the averaged non-equilibrium density matrix and various important transport properties, including averaged current, disordered induced current fluctuation and the averaged shot noise, can all be efficiently computed in a unified scheme. Moreover, a generalized form of conditionally averaged non-equilibrium Green's function is derived to incorporate with density functional theory to enable first-principles simulation. We prove the non-equilibrium coherent potential equals the non-equilibrium vertex correction. Our approach provides a unified, efficient and self-consistent method for simulating non-equilibrium quantum transport through disorder nanoelectronics. Shanghaitech start-up fund.

  8. Arrangement of a nanostructure array to control equilibrium and nonequilibrium transports of macromolecules.

    PubMed

    Yasui, Takao; Kaji, Noritada; Ogawa, Ryo; Hashioka, Shingi; Tokeshi, Manabu; Horiike, Yasuhiro; Baba, Yoshinobu

    2015-05-13

    Exploiting the nonequilibrium transport of macromolecules makes it possible to increase the separation speed without any loss of separation resolution. Here we report the arrangement of a nanostructure array in microchannels to control equilibrium and nonequilibrium transports of macromolecules. The direct observation and separation of macromolecules in the nanopillar array reported here are the first to reveal the nonequilibrium transport, which has a potential to overcome the intrinsic trade-off between the separation speed and resolution. PMID:25879141

  9. The molecular photo-cell: quantum transport and energy conversion at strong non-equilibrium.

    PubMed

    Ajisaka, Shigeru; Žunkovič, Bojan; Dubi, Yonatan

    2015-01-01

    The molecular photo-cell is a single molecular donor-acceptor complex attached to electrodes and subject to external illumination. Besides the obvious relevance to molecular photo-voltaics, the molecular photo-cell is of interest being a paradigmatic example for a system that inherently operates in out-of-equilibrium conditions and typically far from the linear response regime. Moreover, this system includes electrons, phonons and photons, and environments which induce coherent and incoherent processes, making it a challenging system to address theoretically. Here, using an open quantum systems approach, we analyze the non-equilibrium transport properties and energy conversion performance of a molecular photo-cell, including both coherent and incoherent processes and treating electrons, photons, and phonons on an equal footing. We find that both the non-equilibrium conditions and decoherence play a crucial role in determining the performance of the photovoltaic conversion and the optimal energy configuration of the molecular system. PMID:25660494

  10. The Molecular Photo-Cell: Quantum Transport and Energy Conversion at Strong Non-Equilibrium

    PubMed Central

    Ajisaka, Shigeru; Žunkovič, Bojan; Dubi, Yonatan

    2015-01-01

    The molecular photo-cell is a single molecular donor-acceptor complex attached to electrodes and subject to external illumination. Besides the obvious relevance to molecular photo-voltaics, the molecular photo-cell is of interest being a paradigmatic example for a system that inherently operates in out-of-equilibrium conditions and typically far from the linear response regime. Moreover, this system includes electrons, phonons and photons, and environments which induce coherent and incoherent processes, making it a challenging system to address theoretically. Here, using an open quantum systems approach, we analyze the non-equilibrium transport properties and energy conversion performance of a molecular photo-cell, including both coherent and incoherent processes and treating electrons, photons, and phonons on an equal footing. We find that both the non-equilibrium conditions and decoherence play a crucial role in determining the performance of the photovoltaic conversion and the optimal energy configuration of the molecular system. PMID:25660494

  11. Electron transport through molecular junctions

    NASA Astrophysics Data System (ADS)

    Zimbovskaya, Natalya A.; Pederson, Mark R.

    2011-12-01

    At present, metal-molecular tunnel junctions are recognized as important active elements in molecular electronics. This gives a strong motivation to explore physical mechanisms controlling electron transport through molecules. In the last two decades, an unceasing progress in both experimental and theoretical studies of molecular conductance has been demonstrated. In the present work we give an overview of theoretical methods used to analyze the transport properties of metal-molecular junctions as well as some relevant experiments and applications. After a brief general description of the electron transport through molecules we introduce a Hamiltonian which can be used to analyze electron-electron, electron-phonon and spin-orbit interactions. Then we turn to description of the commonly used transport theory formalisms including the nonequilibrium Green’s functions based approach and the approach based on the “master” equations. We discuss the most important effects which could be manifested through molecules in electron transport phenomena such as Coulomb, spin and Frank-Condon blockades, Kondo peak in the molecular conductance, negative differential resistance and some others. Bearing in mind that first principles electronic structure calculations are recognized as the indispensable basis of the theory of electron transport through molecules, we briefly discuss the main equations and some relevant applications of the density functional theory which presently is often used to analyze important characteristics of molecules and molecular clusters. Finally, we discuss some kinds of nanoelectronic devices built using molecules and similar systems such as carbon nanotubes, various nanowires and quantum dots.

  12. Nonequilibrium phase transitions in cuprates observed by ultrafast electron crystallography.

    PubMed

    Gedik, Nuh; Yang, Ding-Shyue; Logvenov, Gennady; Bozovic, Ivan; Zewail, Ahmed H

    2007-04-20

    Nonequilibrium phase transitions, which are defined by the formation of macroscopic transient domains, are optically dark and cannot be observed through conventional temperature- or pressure-change studies. We have directly determined the structural dynamics of such a nonequilibrium phase transition in a cuprate superconductor. Ultrafast electron crystallography with the use of a tilted optical geometry technique afforded the necessary atomic-scale spatial and temporal resolutions. The observed transient behavior displays a notable "structural isosbestic" point and a threshold effect for the dependence of c-axis expansion (Deltac) on fluence (F), with Deltac/F = 0.02 angstrom/(millijoule per square centimeter). This threshold for photon doping occurs at approximately 0.12 photons per copper site, which is unexpectedly close to the density (per site) of chemically doped carriers needed to induce superconductivity. PMID:17446397

  13. Combined physical and chemical nonequilibrium transport model: Analytical solution, moments, and application to colloids

    Technology Transfer Automated Retrieval System (TEKTRAN)

    The transport of solutes and colloids in porous media is influenced by a variety of physical and chemical nonequilibrium processes. A combined physical–chemical nonequilibrium (PCNE) model was therefore used to describe general mass transport. The model partitions the pore space into “mobile” and “i...

  14. Two-Temperature Model of Nonequilibrium Electron Relaxation:. a Review

    NASA Astrophysics Data System (ADS)

    Singh, Navinder

    The present paper is a review of the phenomena related to nonequilibrium electron relaxation in bulk and nano-scale metallic samples. The workable Two-Temperature Model (TTM) based on Boltzmann-Bloch-Peierls kinetic equation has been applied to study the ultra-fast (femto-second) electronic relaxation in various metallic systems. The advent of new ultra-fast (femto-second) laser technology and pump-probe spectroscopy has produced wealth of new results for micro- and nano-scale electronic technology. The aim of this paper is to clarify the TTM, conditions of its validity and nonvalidity, its modifications for nano-systems, to sum-up the progress, and to point out open problems in this field. We also give a phenomenological integro-differential equation for the kinetics of nondegenerate electrons that goes beyond the TTM.

  15. Energy and magnetization transport in nonequilibrium macrospin systems

    NASA Astrophysics Data System (ADS)

    Borlenghi, Simone; Iubini, Stefano; Lepri, Stefano; Chico, Jonathan; Bergqvist, Lars; Delin, Anna; Fransson, Jonas

    2015-07-01

    We investigate numerically the magnetization dynamics of an array of nanodisks interacting through the magnetodipolar coupling. In the presence of a temperature gradient, the chain reaches a nonequilibrium steady state where energy and magnetization currents propagate. This effect can be described as the flow of energy and particle currents in an off-equilibrium discrete nonlinear Schrödinger (DNLS) equation. This model makes transparent the transport properties of the system and allows for a precise definition of temperature and chemical potential for a precessing spin. The present study proposes a setup for the spin-Seebeck effect, and shows that its qualitative features can be captured by a general oscillator-chain model.

  16. Nonequilibrium thermal transport and its relation to linear response

    NASA Astrophysics Data System (ADS)

    Karrasch, C.; Ilan, R.; Moore, J. E.

    2013-11-01

    We study the real-time dynamics of spin chains driven out of thermal equilibrium by an initial temperature gradient TL≠TR using density matrix renormalization group methods. We demonstrate that the nonequilibrium energy current saturates fast to a finite value if the linear-response thermal conductivity is infinite, i.e., if the Drude weight D is nonzero. Our data suggest that a nonintegrable dimerized chain might support such dissipationless transport (D>0). We show that the steady-state value JE of the current for arbitrary TL≠TR is of the functional form JE=f(TL)-f(TR), i.e., it is completely determined by the linear conductance. We argue for this functional form, which is essentially a Stefan-Boltzmann law in this integrable model; for the XXX ferromagnet, f can be computed via the thermodynamic Bethe ansatz in good agreement with the numerics. Inhomogeneous systems exhibiting different bulk parameters as well as Luttinger liquid boundary physics induced by single impurities are discussed briefly.

  17. Mechanisms of nonequilibrium electron-phonon coupling and thermal conductance at interfaces

    SciTech Connect

    Giri, Ashutosh; Gaskins, John T.; Donovan, Brian F.; Szwejkowski, Chester; Hopkins, Patrick E.; Warzoha, Ronald J.; Rodriguez, Mark A.; Ihlefeld, Jon

    2015-03-14

    We study the electron and phonon thermal coupling mechanisms at interfaces between gold films with and without Ti adhesion layers on various substrates via pump-probe time-domain thermoreflectance. The coupling between the electronic and the vibrational states is increased by more than a factor of five with the inclusion of an ∼3 nm Ti adhesion layer between the Au film and the non-metal substrate. Furthermore, we show an increase in the rate of relaxation of the electron system with increasing electron and lattice temperatures induced by the laser power and attribute this to enhanced electron-electron scattering, a transport channel that becomes more pronounced with increased electron temperatures. The inclusion of the Ti layer also results in a linear dependence of the electron-phonon relaxation rate with temperature, which we attribute to the coupling of electrons at and near the Ti/substrate interface. This enhanced electron-phonon coupling due to electron-interface scattering is shown to have negligible influence on the Kapitza conductances between the Au/Ti and the substrates at longer time scales when the electrons and phonons in the metal have equilibrated. These results suggest that only during highly nonequilibrium conditions between the electrons and phonons (T{sub e} ≫ T{sub p}) does electron-phonon scattering at an interface contribute to thermal boundary conductance.

  18. Radiation transport and density effects in non-equilibrium plasmas

    NASA Astrophysics Data System (ADS)

    Fisher, Vladimir I.; Fisher, Dimitri V.; Maron, Yitzhak

    2007-05-01

    We describe a model for self-consistent computations of ionic level populations and the radiation field in transient non-equilibrium plasmas. In this model, the plasma density effects are described using the effective-statistical-weights (ESW) formalism based on the statistics of the microscopic environment of individual ions. In comparison to earlier work, the ESW formalism is expanded to a self-consistent treatment of the radiative transfer. For non-Maxwellian plasmas, the atomic-kinetics and radiative transfer computations may be performed for an arbitrary distribution of the free electrons. A plasma is presented by a finite number of cells, each with uniform thermodynamic parameters. The radiation field in each cell is computed by accounting for the radiation of entire plasma and of external sources. To demonstrate the predictions of the ESW approach and their difference from those of the traditional approach we apply the model to high-density plasmas. Based on hydrodynamic simulations of a laser-matter interaction, we use the model to analyze spectral line shapes, where the effects caused by the spatial dependence of the plasma flow velocity are demonstrated. In single-cell simulations, for acceleration of the computations, the model utilizes recently derived formula for the cell volume-average and direction-average specific intensity of radiation.

  19. Non-equilibrium Green function method: theory and application in simulation of nanometer electronic devices

    NASA Astrophysics Data System (ADS)

    Do, Van-Nam

    2014-09-01

    We review fundamental aspects of the non-equilibrium Green function method in the simulation of nanometer electronic devices. The method is implemented into our recently developed computer package OPEDEVS to investigate transport properties of electrons in nano-scale devices and low-dimensional materials. Concretely, we present the definition of the four real-time Green functions, the retarded, advanced, lesser and greater functions. Basic relations among these functions and their equations of motion are also presented in detail as the basis for the performance of analytical and numerical calculations. In particular, we review in detail two recursive algorithms, which are implemented in OPEDEVS to solve the Green functions defined in finite-size opened systems and in the surface layer of semi-infinite homogeneous ones. Operation of the package is then illustrated through the simulation of the transport characteristics of a typical semiconductor device structure, the resonant tunneling diodes.

  20. The effect of electron-electron interaction induced dephasing on electronic transport in graphene nanoribbons

    SciTech Connect

    Kahnoj, Sina Soleimani; Touski, Shoeib Babaee; Pourfath, Mahdi E-mail: pourfath@iue.tuwien.ac.at

    2014-09-08

    The effect of dephasing induced by electron-electron interaction on electronic transport in graphene nanoribbons is theoretically investigated. In the presence of disorder in graphene nanoribbons, wavefunction of electrons can set up standing waves along the channel and the conductance exponentially decreases with the ribbon's length. Employing the non-equilibrium Green's function formalism along with an accurate model for describing the dephasing induced by electron-electron interaction, we show that this kind of interaction prevents localization and transport of electrons remains in the diffusive regime where the conductance is inversely proportional to the ribbon's length.

  1. Nonequilibrium electron dynamics: Formation of the quasiparticle peak

    NASA Astrophysics Data System (ADS)

    Sayyad, Sharareh; Eckstein, Martin

    We characterize how the narrow quasiparticle band of the one-band Hubbard model forms out of a bad metallic state in a time-dependent metal-insulator transition, using nonequilibrium slave-rotor dynamical mean field theory. Our results exhibit a nontrivial electronic timescale which is much longer than the width of the quasiparticle peak itself. To study this timescale, we perform a fast ramp from the insulating phase into the metallic region of the phase diagram, resulting in a highly excited state, and study the equilibration of the system with a weakly coupled phononic bath. The slow relaxation behavior is explained by surveilling the interplay between spinon and rotor degrees of freedom. Since the system is initially prepared in an insulating phase, the quasi-particle peak emerges when spinons catch up the metal-insulator crossover region, which is reached earlier by the rotor. At this point, spinon and rotor become weakly coupled, and the resulting very slow equilibration of the spinon is a bottleneck for the dynamics. After the birth of the quasiparticle peak, its height enhances by the construction of the low-energy spectrum of the rotor, which then lacks behind the relaxation of the spinon.

  2. Non-equilibrium transport in the quantum dot: quench dynamics and non-equilibrium steady state

    NASA Astrophysics Data System (ADS)

    Culver, Adrian; Andrei, Natan

    We calculate the non-equilibrium current driven by a voltage drop across a quantum dot. The system is described by the two lead Anderson model at zero temperature with on-site Coulomb repulsion and non-interacting, linearized leads. We prepare the system in an initial state consisting of a free Fermi sea in each lead with the voltage drop given as the difference between the two Fermi levels. We quench the system by coupling the dot to the leads at t =0 and following the time evolution of the wavefunction. In the long time limit a new type of Bethe Ansatz wavefunction emerges, which satisfies the Lippmann-Schwinger equation with the two Fermi seas serving as the boundary conditions. The solution describes the non-equilibrium steady state of the system. We use this solution to compute the infinite time limit of the expectation value of the current operator at a given voltage, yielding the I-V characteristic. The calculation is non-perturbative and exact. Research supported by NSF Grant DMR 1410583.

  3. A numerical model of non-equilibrium thermal plasmas. I. Transport properties

    SciTech Connect

    Zhang XiaoNing; Xia WeiDong; Li HePing; Murphy, Anthony B.

    2013-03-15

    A self-consistent and complete numerical model for investigating the fundamental processes in a non-equilibrium thermal plasma system consists of the governing equations and the corresponding physical properties of the plasmas. In this paper, a new kinetic theory of the transport properties of two-temperature (2-T) plasmas, based on the solution of the Boltzmann equation using a modified Chapman-Enskog method, is presented. This work is motivated by the large discrepancies between the theories for the calculation of the transport properties of 2-T plasmas proposed by different authors in previous publications. In the present paper, the coupling between electrons and heavy species is taken into account, but reasonable simplifications are adopted, based on the physical fact that m{sub e}/m{sub h} Much-Less-Than 1, where m{sub e} and m{sub h} are, respectively, the masses of electrons and heavy species. A new set of formulas for the transport coefficients of 2-T plasmas is obtained. The new theory has important physical and practical advantages over previous approaches. In particular, the diffusion coefficients are complete and satisfy the mass conversation law due to the consideration of the coupling between electrons and heavy species. Moreover, this essential requirement is satisfied without increasing the complexity of the transport coefficient formulas. Expressions for the 2-T combined diffusion coefficients are obtained. The expressions for the transport coefficients can be reduced to the corresponding well-established expressions for plasmas in local thermodynamic equilibrium for the case in which the electron and heavy-species temperatures are equal.

  4. The role of non-equilibrium vibrational structures in electronic coherence and recoherence in pigment-protein complexes

    NASA Astrophysics Data System (ADS)

    Chin, A. W.; Prior, J.; Rosenbach, R.; Caycedo-Soler, F.; Huelga, S. F.; Plenio, M. B.

    2013-02-01

    Recent observations of oscillatory features in the optical response of photosynthetic complexes have revealed evidence for surprisingly long-lasting electronic coherences which can coexist with energy transport. These observations have ignited multidisciplinary interest in the role of quantum effects in biological systems, including the fundamental question of how electronic coherence can survive in biological surroundings. Here we show that the non-trivial spectral structures of protein fluctuations can generate non-equilibrium processes that lead to the spontaneous creation and sustenance of electronic coherence, even at physiological temperatures. Developing new advanced simulation tools to treat these effects, we provide a firm microscopic basis to successfully reproduce the experimentally observed coherence times in the Fenna-Matthews-Olson complex, and illustrate how detailed quantum modelling and simulation can shed further light on a wide range of other non-equilibrium processes which may be important in different photosynthetic systems.

  5. Reactive species in non-equilibrium atmospheric-pressure plasmas: Generation, transport, and biological effects

    NASA Astrophysics Data System (ADS)

    Lu, X.; Naidis, G. V.; Laroussi, M.; Reuter, S.; Graves, D. B.; Ostrikov, K.

    2016-05-01

    Non-equilibrium atmospheric-pressure plasmas have recently become a topical area of research owing to their diverse applications in health care and medicine, environmental remediation and pollution control, materials processing, electrochemistry, nanotechnology and other fields. This review focuses on the reactive electrons and ionic, atomic, molecular, and radical species that are produced in these plasmas and then transported from the point of generation to the point of interaction with the material, medium, living cells or tissues being processed. The most important mechanisms of generation and transport of the key species in the plasmas of atmospheric-pressure plasma jets and other non-equilibrium atmospheric-pressure plasmas are introduced and examined from the viewpoint of their applications in plasma hygiene and medicine and other relevant fields. Sophisticated high-precision, time-resolved plasma diagnostics approaches and techniques are presented and their applications to monitor the reactive species and plasma dynamics in the plasma jets and other discharges, both in the gas phase and during the plasma interaction with liquid media, are critically reviewed. The large amount of experimental data is supported by the theoretical models of reactive species generation and transport in the plasmas, surrounding gaseous environments, and plasma interaction with liquid media. These models are presented and their limitations are discussed. Special attention is paid to biological effects of the plasma-generated reactive oxygen and nitrogen (and some other) species in basic biological processes such as cell metabolism, proliferation, survival, etc. as well as plasma applications in bacterial inactivation, wound healing, cancer treatment and some others. Challenges and opportunities for theoretical and experimental research are discussed and the authors' vision for the emerging convergence trends across several disciplines and application domains is presented to

  6. A grain scale non-equilibrium sediment transport model for unsteady flow

    Technology Transfer Automated Retrieval System (TEKTRAN)

    A one dimensional (1-D) finite-volume model was developed for simulating non-equilibrium sediment transport in unsteady flow. The governing equations are the 1-D St. Venant equations for sediment-laden flow and the Exner equation including both bed load and suspended-load transport. The Rouse profil...

  7. Fundamental kinetics and innovative applications of nonequilibrium atomic vibration in thermal energy transport and conversion

    NASA Astrophysics Data System (ADS)

    Shin, Seungha

    All energy conversion inefficiencies begin with emission of resonant atomic motions, e.g., vibrations, and are declared as waste heat once these motions thermalize to equilibrium. The nonequilibrium energy occupancy of the vibrational modes can be targeted as a harvestable, low entropy energy source for direct conversion to electric energy. Since the lifetime of these resonant vibrations is short, special nanostructures are required with the appropriate tuning of the kinetics. These in turn require multiscale, multiphysics treatments. Atomic vibration is described with quasiparticle phonon in solid, and the optical phonon emission is dominant relaxation channel in semiconductors. These optical modes become over-occupied when their emission rate becomes larger than their decay rate, thus hindering energy relaxation and transport in devices. Effective removal of these phonons by drifting electrons is investigated by manipulating the electron distribution to have higher population in the low-energy states, thus allowing favorable phonon absorption. This is done through introduction, design and analysis of a heterobarrier conducting current, where the band gap is controlled by alloying, thus creating a spatial variation which is abrupt followed by a linear gradient (to ensure directed current). Self-consistent ensemble Monte Carlo simulations based on interaction kinetics between electron and phonon show that up to 19% of the phonon energy is converted to electric potential with an optimized GaAs/AlxGa1-xAs barrier structure over a range of current and electron densities, and this system is also verified through statistical entropy analysis. This direct energy conversion improves the device performance with lower operation temperature and enhances overall energy conversion efficiency. Through this study, the paradigm for harvesting the resonant atomic vibration is proposed, reversing the general role of phonon as only causing electric potential drop. Fundamentals

  8. Current & Heat Transport in Graphene Nanoribbons: Role of Non-Equilibrium Phonons

    NASA Astrophysics Data System (ADS)

    Pennington, Gary; Finkenstadt, Daniel

    2010-03-01

    The conducting channel of a graphitic nanoscale device is expected to experience a larger degree of thermal isolation when compared to traditional inversion channels of electronic devices. This leads to enhanced non-equilibrium phonon populations which are likely to adversely affect the mobility of graphene-based nanoribbons due to enhanced phonon scattering. Recent reports indicating the importance of carrier scattering with substrate surface polar optical phonons in carbon nanotubes^1 and graphene^2,3 show that this mechanism may allow enhanced heat removal from the nanoribbon channel. To investigate the effects of hot phonon populations on current and heat conduction, we solve the graphene nanoribbon multiband Boltzmann transport equation. Monte Carlo transport techniques are used since phonon populations may be tracked and updated temporally.^4 The electronic structure is solved using the NRL Tight-Binding method,^5 where carriers are scattered by confined acoustic, optical, edge and substrate polar optical phonons. [1] S. V. Rotkin et al., Nano Lett. 9, 1850 (2009). [2] J. H. Chen, C. Jang, S. Xiao, M. Ishigami and M. S. Fuhrer, Nature Nanotech. 3, 206 (2008). [3] V. Perebeinos and P. Avouris, arXiv:0910.4665v1 [cond-mat.mes-hall] (2009). [4] P. Lugli et al., Appl. Phys. Lett. 50, 1251 (1987). [5] D. Finkenstadt, G. Pennington & M.J. Mehl, Phys. Rev. B 76, 121405(R) (2007).

  9. Nonequilibrium spin transport through a diluted magnetic semiconductor quantum dot system with noncollinear magnetization

    SciTech Connect

    Ma, Minjie; Jalil, Mansoor Bin Abdul; Tan, Seng Gee

    2013-03-15

    The spin-dependent transport through a diluted magnetic semiconductor quantum dot (QD) which is coupled via magnetic tunnel junctions to two ferromagnetic leads is studied theoretically. A noncollinear system is considered, where the QD is magnetized at an arbitrary angle with respect to the leads' magnetization. The tunneling current is calculated in the coherent regime via the Keldysh nonequilibrium Green's function (NEGF) formalism, incorporating the electron-electron interaction in the QD. We provide the first analytical solution for the Green's function of the noncollinear DMS quantum dot system, solved via the equation of motion method under Hartree-Fock approximation. The transport characteristics (charge and spin currents, and tunnel magnetoresistance (TMR)) are evaluated for different voltage regimes. The interplay between spin-dependent tunneling and single-charge effects results in three distinct voltage regimes in the spin and charge current characteristics. The voltage range in which the QD is singly occupied corresponds to the maximum spin current and greatest sensitivity of the spin current to the QD magnetization orientation. The QD device also shows transport features suitable for sensor applications, i.e., a large charge current coupled with a high TMR ratio. - Highlights: Black-Right-Pointing-Pointer The spin polarized transport through a diluted magnetic quantum dot is studied. Black-Right-Pointing-Pointer The model is based on the Green's function and the equation of motion method. Black-Right-Pointing-Pointer The charge and spin currents and tunnel magnetoresistance (TMR) are investigated. Black-Right-Pointing-Pointer The system is suitable for current-induced spin-transfer torque application. Black-Right-Pointing-Pointer A large tunneling current and a high TMR are possible for sensor application.

  10. Typical pure nonequilibrium steady states and irreversibility for quantum transport.

    PubMed

    Monnai, Takaaki; Yuasa, Kazuya

    2016-07-01

    It is known that each single typical pure state in an energy shell of a large isolated quantum system well represents a thermal equilibrium state of the system. We show that such typicality holds also for nonequilibrium steady states (NESS's). We consider a small quantum system coupled to multiple infinite reservoirs. In the long run, the total system reaches a unique NESS. We identify a large Hilbert space from which pure states of the system are to be sampled randomly and show that the typical pure states well describe the NESS. We also point out that the irreversible relaxation to the unique NESS is important to the typicality of the pure NESS's. PMID:27575115

  11. Nonequilibrium Distribution of the Microscopic Thermal Current in Steady Thermal Transport Systems

    NASA Astrophysics Data System (ADS)

    Yukawa, S.; Ogushi, F.; Shimada, T.; Ito, N.

    Nonequilibrium distribution of the microscopic thermal current is investigated by direct molecular dynamics simulations. The microscopic thermal current in this study is defined by a flow of kinetic energy carried by a single particle. Asymptotic parallel and antiparallel tails of the nonequilibrium distribution to an average thermal current are identical to ones of equilibrium distribution with different temperatures. These temperatures characterizing the tails are dependent on a characteristic length in which a memory of dynamics is completely erased by several particle collisions. This property of the tails of nonequilibrium distribution is confirmed in other thermal transport systems. In addition, statistical properties of a particle trapped by a harmonic potential in a steady thermal conducting state are also studied. This particle feels a finite force parallel to the average thermal current as a consequence of the skewness of the distribution of the current. This for ce is interpreted as the microscopic origin of thermophoresis.

  12. Space charge corrected electron emission from an aluminum surface under non-equilibrium conditions

    SciTech Connect

    Wendelen, W.; Bogaerts, A.; Mueller, B. Y.; Rethfeld, B.; Autrique, D.

    2012-06-01

    A theoretical study has been conducted of ultrashort pulsed laser induced electron emission from an aluminum surface. Electron emission fluxes retrieved from the commonly employed Fowler-DuBridge theory were compared to fluxes based on a laser-induced non-equilibrium electron distribution. As a result, the two- and three-photon photoelectron emission parameters for the Fowler-DuBridge theory have been approximated. We observe that at regimes where photoemission is important, laser-induced electron emission evolves in a more smooth manner than predicted by the Fowler-DuBridge theory. The importance of the actual electron distribution decreases at higher laser fluences, whereas the contribution of thermionic emission increases. Furthermore, the influence of a space charge effect on electron emission was evaluated by a one dimensional particle-in-cell model. Depending on the fluences, the space charge reduces the electron emission by several orders of magnitude. The influence of the electron emission flux profiles on the effective electron emission was found to be negligible. However, a non-equilibrium electron velocity distribution increases the effective electron emission significantly. Our results show that it is essential to consider the non-equilibrium electron distribution as well as the space charge effect for the description of laser-induced photoemission.

  13. Quantum dissipative effects on non-equilibrium transport through a single-molecular transistor: The Anderson-Holstein-Caldeira-Leggett model

    NASA Astrophysics Data System (ADS)

    Raju, Ch. Narasimha; Chatterjee, Ashok

    2016-01-01

    The Anderson-Holstein model with Caldeira-Leggett coupling with environment is considered to describe the damping effect in a single molecular transistor (SMT) which comprises a molecular quantum dot (with electron-phonon interaction) mounted on a substrate (environment) and coupled to metallic electrodes. The electron-phonon interaction is first eliminated using the Lang-Firsov transformation and the spectral density function, charge current and differential conductance are then calculated using the non-equilibrium Keldysh Green function technique. The effects of damping rate, and electron-electron and electron-phonon interactions on the transport properties of SMT are studied at zero temperature.

  14. Quantum dissipative effects on non-equilibrium transport through a single-molecular transistor: The Anderson-Holstein-Caldeira-Leggett model.

    PubMed

    Raju, Ch Narasimha; Chatterjee, Ashok

    2016-01-01

    The Anderson-Holstein model with Caldeira-Leggett coupling with environment is considered to describe the damping effect in a single molecular transistor (SMT) which comprises a molecular quantum dot (with electron-phonon interaction) mounted on a substrate (environment) and coupled to metallic electrodes. The electron-phonon interaction is first eliminated using the Lang-Firsov transformation and the spectral density function, charge current and differential conductance are then calculated using the non-equilibrium Keldysh Green function technique. The effects of damping rate, and electron-electron and electron-phonon interactions on the transport properties of SMT are studied at zero temperature. PMID:26732725

  15. Quantum dissipative effects on non-equilibrium transport through a single-molecular transistor: The Anderson-Holstein-Caldeira-Leggett model

    PubMed Central

    Raju, Ch. Narasimha; Chatterjee, Ashok

    2016-01-01

    The Anderson-Holstein model with Caldeira-Leggett coupling with environment is considered to describe the damping effect in a single molecular transistor (SMT) which comprises a molecular quantum dot (with electron-phonon interaction) mounted on a substrate (environment) and coupled to metallic electrodes. The electron-phonon interaction is first eliminated using the Lang-Firsov transformation and the spectral density function, charge current and differential conductance are then calculated using the non-equilibrium Keldysh Green function technique. The effects of damping rate, and electron-electron and electron-phonon interactions on the transport properties of SMT are studied at zero temperature. PMID:26732725

  16. Curl flux, coherence, and population landscape of molecular systems: Nonequilibrium quantum steady state, energy (charge) transport, and thermodynamics

    SciTech Connect

    Zhang, Z. D.; Wang, J.

    2014-06-28

    We established a theoretical framework in terms of the curl flux, population landscape, and coherence for non-equilibrium quantum systems at steady state, through exploring the energy and charge transport in molecular processes. The curl quantum flux plays the key role in determining transport properties and the system reaches equilibrium when flux vanishes. The novel curl quantum flux reflects the degree of non-equilibriumness and the time-irreversibility. We found an analytical expression for the quantum flux and its relationship to the environmental pumping (non-equilibriumness quantified by the voltage away from the equilibrium) and the quantum tunneling. Furthermore, we investigated another quantum signature, the coherence, quantitatively measured by the non-zero off diagonal element of the density matrix. Populations of states give the probabilities of individual states and therefore quantify the population landscape. Both curl flux and coherence depend on steady state population landscape. Besides the environment-assistance which can give dramatic enhancement of coherence and quantum flux with high voltage at a fixed tunneling strength, the quantum flux is promoted by the coherence in the regime of small tunneling while reduced by the coherence in the regime of large tunneling, due to the non-monotonic relationship between the coherence and tunneling. This is in contrast to the previously found linear relationship. For the systems coupled to bosonic (photonic and phononic) reservoirs the flux is significantly promoted at large voltage while for fermionic (electronic) reservoirs the flux reaches a saturation after a significant enhancement at large voltage due to the Pauli exclusion principle. In view of the system as a quantum heat engine, we studied the non-equilibrium thermodynamics and established the analytical connections of curl quantum flux to the transport quantities such as energy (charge) transfer efficiency, chemical reaction efficiency, energy

  17. Numerical analysis of the non-equilibrium plasma flow in the gaseous electronics conference reference reactor

    NASA Astrophysics Data System (ADS)

    Bijie, Yang; Ning, Zhou; Quanhua, Sun

    2016-01-01

    The capacitively coupled plasma in the gaseous electronics conference reference reactor is numerically investigated for argon flow using a non-equilibrium plasma fluid model. The finite rate chemistry is adopted for the chemical non-equilibrium among species including neutral metastable, whereas a two-temperature model is employed to resolve the thermal non-equilibrium between electrons and heavy species. The predicted plasma density agrees very well with experimental data for the validation case. A strong thermal non-equilibrium is observed between heavy particles and electrons due to its low collision frequency, where the heavy species remains near ambient temperature for low pressure and low voltage conditions (0.1 Torr, 100 V). The effects of the operating parameters on the ion flux are also investigated, including the electrode voltage, chamber pressure, and gas flow rate. It is found that the ion flux can be increased by either elevating the electrode voltage or lowering the gas pressure. Project supported by the National Natural Science Foundation of China (Nos. 11372325, 11475239).

  18. Nonequilibrium transport via spin-induced subgap states in superconductor/quantum dot/normal metal cotunnel junctions

    NASA Astrophysics Data System (ADS)

    Koerting, V.; Andersen, B. M.; Flensberg, K.; Paaske, J.

    2010-12-01

    We study low-temperature transport through a Coulomb blockaded quantum dot (QD) contacted by a normal (N) and a superconducting (S) electrode. Within an effective cotunneling model the conduction electron self-energy is calculated to leading order in the cotunneling amplitudes and subsequently resummed to obtain the nonequilibrium T matrix, from which we obtain the nonlinear cotunneling conductance. For even-occupied dots the system can be conceived as an effective S/N-cotunnel junction with subgap transport mediated by Andreev reflections. The net spin of an odd-occupied dot, however, leads to the formation of subgap resonances inside the superconducting gap which give rise to a characteristic peak-dip structure in the differential conductance, as observed in recent experiments.

  19. Thermal Conductivity in Nanoporous Gold Films during Electron-Phonon Nonequilibrium

    DOE PAGESBeta

    Hopkins, Patrick E.; Norris, Pamela M.; Phinney, Leslie M.; Policastro, Steven A.; Kelly, Robert G.

    2008-01-01

    The reduction of nanodevices has given recent attention to nanoporous materials due to their structure and geometry. However, the thermophysical properties of these materials are relatively unknown. In this article, an expression for thermal conductivity of nanoporous structures is derived based on the assumption that the finite size of the ligaments leads to electron-ligament wall scattering. This expression is then used to analyze the thermal conductivity of nanoporous structures in the event of electron-phonon nonequilibrium.

  20. Energy relaxation of nonequilibrium electrons in a nanotube formed by a rolled-up quantum well

    SciTech Connect

    Seyid-Rzayeva, S. M.

    2013-06-15

    The energy relaxation processes of excess electrons on the surface of a semiconductor nanotube are studied. A general analytical expression for the relaxation time of the energy of nonequilibrium electrons is derived taking into account possible intersubband transitions at an arbitrary ratio of nanotube and polaron radii r{sub 0}/r{sub p}. Numerical calculations for GaAs semiconductor nanotube are performed.

  1. The nonextensive parameter for nonequilibrium electron gas in an electromagnetic field

    SciTech Connect

    Yu, Haining; Du, Jiulin

    2014-11-15

    The nonextensive parameter for nonequilibrium electron gas of the plasma in an electromagnetic field is studied. We exactly obtained an expression of the q-parameter based on Boltzmann kinetic theories for plasmas, where Coulombian interactions and Lorentz forces play dominant roles. We show that the q-parameter different from unity is related by an equation to temperature gradient, electric field strength, magnetic induction as well as overall bulk velocity of the gas. The effect of the magnetic field on the q-parameter depends on the overall bulk velocity. Thus the q-parameter for the electron gas in an electromagnetic field represents the nonequilibrium nature or nonisothermal configurations of the plasma with electromagnetic interactions. - Highlights: • An expression of the q-parameter is obtained for nonequilibrium plasma with electromagnetic interactions. • The q-parameter is related to temperature gradient, electric field strength, magnetic induction as well as overall bulk velocity of the plasma. • The q-parameter represents the nonequilibrium nature of the complex plasma with electromagnetic interactions.

  2. Asymptotics of eigenvalues and eigenvectors of Toeplitz matrices and non-equilibrium transport in nanostructures

    NASA Astrophysics Data System (ADS)

    Dai, Hui

    The first chapter of the thesis looks at the asymptotics of eigenvalues and eigenvectors of Toeplitz matrices as the size of the matrix, N, goes to infinity. We specialize to the Fisher-Hartwig matrices with real alpha and beta and 0 < alpha < |beta| < 1. Both numerical calculations and an asymptotic analysis using Wiener-Hopf methods indicate that for large N, the jth component of the lth eigenvector varies roughly in the fashion ln ylj ≈ iplj + O(1/ N). The lth wave vector, pl, varies as I pl=2pl/N+i2a +1lnN/N+O1/N for negative values of beta and values of l/(N - 1) not too close to zero or one. Correspondingly the lth eigenvalue is given by IIe l=aexp-ipl +o1/N where a is the Fourier transform (also called the symbol) of the Toeplitz matrix. In the second chapter of this thesis, we study the non-equilibrium transport properties of a one-dimensional (1D) array of dissipative quantum dots. Using the Keldysh formalism, we show that the dots' dissipative nature leads to a spatial variation of the chemical potential, which in disordered arrays, breaks the invariance of the current, I, under bias reversal. We also show that a local Coulomb interaction splits the dots' electronics levels, resulting in a Coulomb blockade, which is softened with increasing dissipation and array size. The third chapter shows studies of the current patterns in 2D nanostructures. We demonstrate that in the weak hopping limit, the 2D nanostructures is equivalent to a classical bedspring resistor network. While in the strong hopping limit, the nanostructures are highly non-local and the current pattern can be explained by their equilibrium energy structures.

  3. Time-dependent many-variable variational Monte Carlo method for nonequilibrium strongly correlated electron systems

    NASA Astrophysics Data System (ADS)

    Ido, Kota; Ohgoe, Takahiro; Imada, Masatoshi

    2015-12-01

    We develop a time-dependent variational Monte Carlo (t-VMC) method for quantum dynamics of strongly correlated electrons. The t-VMC method has been recently applied to bosonic systems and quantum spin systems. Here we propose a time-dependent trial wave function with many variational parameters, which is suitable for nonequilibrium strongly correlated electron systems. As the trial state, we adopt the generalized pair-product wave function with correlation factors and quantum-number projections. This trial wave function has been proven to accurately describe ground states of strongly correlated electron systems. To show the accuracy and efficiency of our trial wave function in nonequilibrium states as well, we present our benchmark results for relaxation dynamics during and after interaction quench protocols of fermionic Hubbard models. We find that our trial wave function well reproduces the exact results for the time evolution of physical quantities such as energy, momentum distribution, spin structure factor, and superconducting correlations. These results show that the t-VMC with our trial wave function offers an efficient and accurate way to study challenging problems of nonequilibrium dynamics in strongly correlated electron systems.

  4. Electronic transport in graphene

    NASA Astrophysics Data System (ADS)

    Zhang, Yuanbo

    This dissertation focuses on the electronic transport properties of graphene, a single atomic layer of graphite. Graphene is a novel two-dimensional system in which electron transport is effectively governed by the relativistic quantum theory. We discover a variety of new phenomenon which stem from the "relativistic" nature of the electron dynamics in graphene. An unusual quantum Hall (QH) effect is discovered in graphene at low temperatures and strong magnetic fields. Unlike conventional two-dimensional electron systems, in graphene the observed quantization condition is characterized by half integers rather than integers. Our investigation of the magneto-oscillations in resistance reveals a Berry's phase of pi associated with the electron motion in graphene. The half-integer quantization, as well as the Berry's phase, is attributed to the peculiar topology of the graphene band structure with a linear dispersion relation and vanishing mass near the Dirac point, which can be described by relativistic quantum electrodynamics. This is further confirmed by our measurement of the effective carrier mass, m*, which obeys Einstein's equation: E = m*c*2 where c* ≈ c/300 is the effective speed of light for electrons in graphene. The availability of high magnetic fields up to 45 Tesla allows us to study the magneto-transport in graphene in the extreme quantum limit. Under such condition, we discover new sets of QH states at filling factors nu = 0, +/-1, +/-4, indicating the lifting of the four-fold degeneracy of the previously observed QH states at nu = +/-4(|n|+1/2), where n is the Landau level index. In particular, the presence of the nu = 0, +/-1 QH states indicates that the Landau level at the charge neutral Dirac point splits into four sub-levels, lifting both sublattice and spin degeneracy, thereby potentially indicating a many-body correlation in this LL. The QH effect at nu = +/-4 is investigated in tilted magnetic fields and is attributed to lifting of the n

  5. Analysis of H atoms in a negative ion source plasma with the non-equilibrium electron energy distribution function

    SciTech Connect

    Koga, S.; Shibata, T.; Terasaki, R.; Kameyama, N.; Hatayama, A.; Bacal, M.; Tsumori, K.

    2012-02-15

    In negative ion sources for the neutral beam injection, it is important to calculate H atom flux onto the plasma grid (PG) surface for the evaluation of H{sup -} production on the PG surface. We have developed a neutral (H{sub 2} molecules and H atoms) transport code. In the present study, the neutral transport code is applied to the analysis of the H{sub 2} and H transport in a NIFS-R and D ion source in order to calculate the flux onto the PG surface. Taking into account non-equilibrium feature of the electron energy distribution function (EEDF), i.e., the fast electron component, we have done the neutral transport simulation. The results suggest that the precise evaluation of the EEDF, especially in the energy range 15 eV < E < 30 eV is important for the dissociation rate of H{sub 2} molecules by the electron impact collision and the resultant H atom flux on the PG.

  6. Nonequilibrium steady state transport of collective-qubit system in strong coupling regime

    NASA Astrophysics Data System (ADS)

    Wang, Chen; Sun, Ke-Wei

    2015-11-01

    We investigate the steady state photon transport in a nonequilibrium collective-qubit model. By adopting the noninteracting blip approximation, which is applicable in the strong photon-qubit coupling regime, we describe the essential contribution of indirect qubit-qubit interaction to the population distribution, mediated by the photonic baths. The linear relations of both the optimal flux and noise power with the qubits system size are obtained. Moreover, the inversed power-law style for the finite-size scaling of the optimal photon-qubit coupling strength is exhibited, which is proposed to be universal.

  7. Nonequilibrium GREEN’S Functions for High-Field Quantum Transport Theory

    NASA Astrophysics Data System (ADS)

    Bertoncini, Rita

    A formulation of the Kadanoff-Baym-Keldysh theory of nonequilibrium quantum statistical mechanics is developed in order to describe nonperturbatively the effects of the electric field on electron-phonon scattering in nondegenerate semiconductors. We derive an analytic, gauge-invariant model for the spectral density of energy states that accounts for both intracollisional field effect and collisional broadening simultaneously. A kinetic equation for the quantum distribution function is derived and solved numerically. The nonlinear drift velocity versus applied field characteristics is also evaluated numerically. Many features of our nonlinear theory bear formal resemblance to linear-response theory.

  8. Experimental determination of nonequilibrium transport parameters reflecting the competitive sorption between Cu and Pb in slag-sand column.

    PubMed

    Chung, Jaeshik; Kim, Young-Jin; Lee, Gwanghun; Nam, Kyoungphile

    2016-07-01

    Competitive sorption and resulting nonequilibrium transport of Cu and Pb were investigated using slag as a primary sorbent. A series of estimation models were applied based on the equilibrium, and nonequilibrium sorption respectively, and finally calibrated by incorporating the experimentally determined batch kinetic data. When applied individually, the behavior of metals in slag-sand column were well predicted by both equilibrium and nonequilibrium models in CXTFIT code. However, coexisting Cu and Pb exhibited competition for sorption sites, generating an irregular breakthrough curves such as overshoot (higher concentration in effluent than the feed concentration) of Cu and corresponding earlier peak of Pb followed by gradual re-rising. Although two-site nonequilibrium model further considers coupled hydrochemical process, desorption of the Cu from competition made the model prediction inaccurate. However, the parameter estimation could be improved by incorporating the experimentally determined mass transfer rate, ωexp from batch kinetics. Based on the calibrated model, the fraction of instantaneous retardation, βexp of Pb decreased from 0.41 in the single system to 0.30 in the binary system, indicating the shift from equilibrium to nonequilibrium state, where which of Cu increased from 0.39 to 0.94, representing the shift towards equilibrium. The modified results were also compared with five-step sequential extraction data, confirming that the shift of particular metal fractions from the competition triggered the nonequilibrium transport. PMID:27060642

  9. Electron and phonon drag in thermoelectric transport through coherent molecular conductors

    NASA Astrophysics Data System (ADS)

    Lü, Jing-Tao; Wang, Jian-Sheng; Hedegârd, Per; Brandbyge, Mads

    2016-05-01

    We study thermoelectric transport through a coherent molecular conductor connected to two electron and two phonon baths using the nonequilibrium Green's function method. We focus on the mutual drag between electron and phonon transport as a result of `momentum' transfer, which happens only when there are at least two phonon degrees of freedom. After deriving expressions for the linear drag coefficients, obeying the Onsager relation, we further investigate their effect on nonequilibrium transport. We show that the drag effect is closely related to two other phenomena: (1) adiabatic charge pumping through a coherent conductor; (2) the current-induced nonconservative and effective magnetic forces on phonons.

  10. Atomistic simulations of divacancy defects in armchair graphene nanoribbons: Stability, electronic structure, and electron transport properties

    NASA Astrophysics Data System (ADS)

    Zhao, Jun; Zeng, Hui; Wei, Jianwei; Li, Biao; Xu, Dahai

    2014-01-01

    Using the first principles calculations associated with nonequilibrium Green's function, we have studied the electronic structures and quantum transport properties of defective armchair graphene nanoribbon (AGNR) in the presence of divacancy defects. The triple pentagon-triple heptagon (555-777) defect in the defective AGNR is energetically more favorable than the pentagon-octagon-pentagon (5-8-5) defect. Our calculated results reveal that both 5-8-5-like defect and 555-777-like defect in AGNR could improve the electron transport. It is anticipated that defective AGNRs can exhibit large range variations in transport behaviors, which are strongly dependent on the distributions of the divacancy defect.

  11. Nonequilibrium fluctuation-dissipation relations for one- and two-particle correlation functions in steady-state quantum transport

    SciTech Connect

    Ness, H.; Dash, L. K.

    2014-04-14

    We study the non-equilibrium (NE) fluctuation-dissipation (FD) relations in the context of quantum thermoelectric transport through a two-terminal nanodevice in the steady-state. The FD relations for the one- and two-particle correlation functions are derived for a model of the central region consisting of a single electron level. Explicit expressions for the FD relations of the Green's functions (one-particle correlations) are provided. The FD relations for the current-current and charge-charge (two-particle) correlations are calculated numerically. We use self-consistent NE Green's functions calculations to treat the system in the absence and in the presence of interaction (electron-phonon) in the central region. We show that, for this model, there is no single universal FD theorem for the NE steady state. There are different FD relations for each different class of problems. We find that the FD relations for the one-particle correlation function are strongly dependent on both the NE conditions and the interactions, while the FD relations of the current-current correlation function are much less dependent on the interaction. The latter property suggests interesting applications for single-molecule and other nanoscale transport experiments.

  12. Phase-coherent quantum transport in silicon nanowires based on Wigner transport equation: Comparison with the nonequilibrium-Green-function formalism

    NASA Astrophysics Data System (ADS)

    Barraud, Sylvain

    2009-09-01

    Various theoretical formulations are proposed for investigating the carrier transport in nanoscale electronic devices. In this paper, a discrete formulation of the Wigner transport equation (WTE) for the self-consistent simulation of phase-coherent quantum transport in silicon nanowire metal-oxide-semiconductor field-effect transistor (MOSFET) devices is presented. The device is simulated using an effective-mass Hamiltonian within the mode-space approximation. The numerical scheme proposed in this work solves self-consistently three dimensional Poisson's equation, two dimensional Schrödinger's equation in each cross-sectional plane of the nanowire, and the steady-state one dimensional WTE for each conduction mode to handle the quantum transport along the channel. Details on numerical implementation of the Wigner function method are given, and the results are compared with those of the nonequilibrium Green's function (NEGF) method in the ballistic limit. The calculations of current-voltage electrical characteristics of surround-gated silicon nanowires are performed using both NEGF and WTE formulations. The good agreement observed between these approaches means that a direct solution of the WTE is an accurate simulation method for modeling the ballistic quantum transport in silicon nanowire MOSFETs.

  13. Nonequilibrium electron dynamics in a solid with a changing nodal excitation gap

    NASA Astrophysics Data System (ADS)

    Smallwood, Christopher L.; Miller, Tristan L.; Zhang, Wentao; Kaindl, Robert A.; Lanzara, Alessandra

    2016-06-01

    We develop a computationally inexpensive model to examine the dynamics of boson-assisted electron relaxation in solids, studying nonequilibrium dynamics in a metal, in a nodal superconductor with a stationary density of states, and in a nodal superconductor where the gap dynamically opens. In the metallic system, the electron population resembles a thermal population at all times, but the presence of even a fixed nodal gap both invalidates a purely thermal treatment and sharply curtails relaxation rates. For a gap that is allowed to open as electron relaxation proceeds, effects are even more pronounced, and gap dynamics become coupled to the dynamics of the electron population. Comparisons to experiments reveal that phase-space restrictions in the presence of a gap are likely to play a significant role in the widespread observation of coexisting femtosecond and picosecond dynamics in the cuprate high-temperature superconductors.

  14. Electron Temperature Gradient Mode Transport

    SciTech Connect

    Horton, W.; Kim, J.-H.; Hoang, G. T.; Park, H.; Kaye, S. M.; LeBlanc, B. P.

    2008-05-14

    Anomalous electron thermal losses plays a central role in the history of the controlled fusion program being the first and most persistent form of anomalous transport across all toroidal magnetic confinement devices. In the past decade the fusion program has made analysis and simulations of electron transport a high priority with the result of a clearer understanding of the phenomenon, yet still incomplete. Electron thermal transport driven by the electron temperature gradient is examined in detail from theory, simulation and power balance studies in tokamaks with strong auxiliary heating.

  15. Electron-Impact Excitation Cross Sections for Modeling Non-Equilibrium Gas

    NASA Technical Reports Server (NTRS)

    Huo, Winifred M.; Liu, Yen; Panesi, Marco; Munafo, Alessandro; Wray, Alan; Carbon, Duane F.

    2015-01-01

    In order to provide a database for modeling hypersonic entry in a partially ionized gas under non-equilibrium, the electron-impact excitation cross sections of atoms have been calculated using perturbation theory. The energy levels covered in the calculation are retrieved from the level list in the HyperRad code. The downstream flow-field is determined by solving a set of continuity equations for each component. The individual structure of each energy level is included. These equations are then complemented by the Euler system of equations. Finally, the radiation field is modeled by solving the radiative transfer equation.

  16. Electronic transport in Si:P δ -doped wires

    NASA Astrophysics Data System (ADS)

    Smith, J. S.; Drumm, D. W.; Budi, A.; Vaitkus, J. A.; Cole, J. H.; Russo, S. P.

    2015-12-01

    Despite the importance of Si:P δ -doped wires for modern nanoelectronics, there are currently no computational models of electron transport in these devices. In this paper we present a nonequilibrium Green's function model for electronic transport in a δ -doped wire, which is described by a tight-binding Hamiltonian matrix within a single-band effective-mass approximation. We use this transport model to calculate the current-voltage characteristics of a number of δ -doped wires, achieving good agreement with experiment. To motivate our transport model we have performed density-functional calculations for a variety of δ -doped wires, each with different donor configurations. These calculations also allow us to accurately define the electronic extent of a δ -doped wire, which we find to be at least 4.6 nm.

  17. Thermal transport: Cool electronics

    NASA Astrophysics Data System (ADS)

    Cho, Jungwan; Goodson, Kenneth E.

    2015-02-01

    Although heat removal in electronics at room temperature is typically governed by a hierarchy of conduction and convection phenomena, heat dissipation in cryogenic electronics can face a fundamental limit analogous to that of black-body emission of electromagnetic radiation.

  18. Optimizing Water Transport through Graphene-Based Membranes: Insights from Nonequilibrium Molecular Dynamics.

    PubMed

    Muscatello, Jordan; Jaeger, Frederike; Matar, Omar K; Müller, Erich A

    2016-05-18

    Recent experimental results suggest that stacked layers of graphene oxide exhibit strong selective permeability to water. To construe this observation, the transport mechanism of water permeating through a membrane consisting of layered graphene sheets is investigated via nonequilibrium and equilibrium molecular dynamics simulations. The effect of sheet geometry is studied by changing the offset between the entrance and exit slits of the membrane. The simulation results reveal that the permeability is not solely dominated by entrance effects; the path traversed by water molecules has a considerable impact on the permeability. We show that contrary to speculation in the literature, water molecules do not pass through the membrane as a hydrogen-bonded chain; instead, they form well-mixed fluid regions confined between the graphene sheets. The results of the present work are used to provide guidelines for the development of graphene and graphene oxide membranes for desalination and solvent separation. PMID:27121070

  19. Monte Carlo Transport for Electron Thermal Transport

    NASA Astrophysics Data System (ADS)

    Chenhall, Jeffrey; Cao, Duc; Moses, Gregory

    2015-11-01

    The iSNB (implicit Schurtz Nicolai Busquet multigroup electron thermal transport method of Cao et al. is adapted into a Monte Carlo transport method in order to better model the effects of non-local behavior. The end goal is a hybrid transport-diffusion method that combines Monte Carlo Transport with a discrete diffusion Monte Carlo (DDMC). The hybrid method will combine the efficiency of a diffusion method in short mean free path regions with the accuracy of a transport method in long mean free path regions. The Monte Carlo nature of the approach allows the algorithm to be massively parallelized. Work to date on the method will be presented. This work was supported by Sandia National Laboratory - Albuquerque and the University of Rochester Laboratory for Laser Energetics.

  20. Consistent multi-internal-temperature models for vibrational and electronic nonequilibrium in hypersonic nitrogen plasma flows

    SciTech Connect

    Guy, Aurélien Bourdon, Anne Perrin, Marie-Yvonne

    2015-04-15

    In this work, a state-to-state vibrational and electronic collisional model is developed to investigate nonequilibrium phenomena behind a shock wave in an ionized nitrogen flow. In the ionization dynamics behind the shock wave, the electron energy budget is of key importance and it is found that the main depletion term corresponds to the electronic excitation of N atoms, and conversely the major creation terms are the electron-vibration term at the beginning, then replaced by the electron ions elastic exchange term. Based on these results, a macroscopic multi-internal-temperature model for the vibration of N{sub 2} and the electronic levels of N atoms is derived with several groups of vibrational levels of N{sub 2} and electronic levels of N with their own internal temperatures to model the shape of the vibrational distribution of N{sub 2} and of the electronic excitation of N, respectively. In this model, energy and chemistry source terms are calculated self-consistently from the rate coefficients of the state-to-state database. For the shock wave condition studied, a good agreement is observed on the ionization dynamics as well as on the atomic bound-bound radiation between the state-to-state model and the macroscopic multi-internal temperature model with only one group of vibrational levels of N{sub 2} and two groups of electronic levels of N.

  1. Nonequilibrium transport and statistics of Schwinger pair production in Weyl semimetals

    NASA Astrophysics Data System (ADS)

    Vajna, Szabolcs; Dóra, Balázs; Moessner, R.

    2015-08-01

    The nonequilibrium dynamics beyond the linear response of Weyl semimetals is studied after a sudden switching on of a dc electric field. The resulting current is a nonmonotonic function of time with an initial quick increase in polarization current followed by a power-law decay. Particle-hole creation à la Schwinger dominates for long times when the conduction current takes over the leading role with the total current increasing again. The conductivity estimated from a dynamical calculation within a generalized Drude picture agrees with the one obtained from Kubo's formula. The full distribution function of electron-hole pairs changes from Poissonian for short perturbations to a Gaussian in the long perturbation (Landau-Zener) regime. The vacuum persistence probability of high-energy physics manifests itself in a finite probability of no pair creation and no induced current at all times.

  2. Nonequilibrium molecular dynamics simulation of pressure-driven water transport through modified CNT membranes

    NASA Astrophysics Data System (ADS)

    Wang, Luying; Dumont, Randall S.; Dickson, James M.

    2013-03-01

    Nonequilibrium molecular dynamics (NEMD) simulations are presented to investigate the effect of water-membrane interactions on the transport properties of pressure-driven water flow passing through carbon nanotube (CNT) membranes. The CNT membrane is modified with different physical properties to alter the van der Waals interactions or the electrostatic interactions between water molecules and the CNT membranes. The unmodified and modified CNT membranes are models of simplified nanofiltration (NF) membranes at operating conditions consistent with real NF systems. All NEMD simulations are run with constant pressure difference (8.0 MPa) temperature (300 K), constant pore size (0.643 nm radius for CNT (12, 12)), and membrane thickness (6.0 nm). The water flow rate, density, and velocity (in flow direction) distributions are obtained by analyzing the NEMD simulation results to compare transport through the modified and unmodified CNT membranes. The pressure-driven water flow through CNT membranes is from 11 to 21 times faster than predicted by the Navier-Stokes equations. For water passing through the modified membrane with stronger van der Waals or electrostatic interactions, the fast flow is reduced giving lower flow rates and velocities. These investigations show the effect of water-CNT membrane interactions on water transport under NF operating conditions. This work can help provide and improve the understanding of how these membrane characteristics affect membrane performance for real NF processes.

  3. Nonequilibrium molecular dynamics simulation of water transport through carbon nanotube membranes at low pressurea)

    NASA Astrophysics Data System (ADS)

    Wang, Luying; Dumont, Randall S.; Dickson, James M.

    2012-07-01

    Nonequilibrium molecular dynamics (NEMD) simulations are used to investigate pressure-driven water flow passing through carbon nanotube (CNT) membranes at low pressures (5.0 MPa) typical of real nanofiltration (NF) systems. The CNT membrane is modeled as a simplified NF membrane with smooth surfaces, and uniform straight pores of typical NF pore sizes. A NEMD simulation system is constructed to study the effects of the membrane structure (pores size and membrane thickness) on the pure water transport properties. All simulations are run under operating conditions (temperature and pressure difference) similar to a real NF processes. Simulation results are analyzed to obtain water flux, density, and velocity distributions along both the flow and radial directions. Results show that water flow through a CNT membrane under a pressure difference has the unique transport properties of very fast flow and a non-parabolic radial distribution of velocities which cannot be represented by the Hagen-Poiseuille or Navier-Stokes equations. Density distributions along radial and flow directions show that water molecules in the CNT form layers with an oscillatory density profile, and have a lower average density than in the bulk flow. The NEMD simulations provide direct access to dynamic aspects of water flow through a CNT membrane and give a view of the pressure-driven transport phenomena on a molecular scale.

  4. Heat Transfer and Fluid Transport of Supercritical CO2 in Enhanced Geothermal System with Local Thermal Non-equilibrium Model

    DOE PAGESBeta

    Zhang, Le; Luo, Feng; Xu, Ruina; Jiang, Peixue; Liu, Huihai

    2014-12-31

    The heat transfer and fluid transport of supercritical CO2 in enhanced geothermal system (EGS) is studied numerically with local thermal non-equilibrium model, which accounts for the temperature difference between solid matrix and fluid components in porous media and uses two energy equations to describe heat transfer in the solid matrix and in the fluid, respectively. As compared with the previous results of our research group, the effect of local thermal non-equilibrium mainly depends on the volumetric heat transfer coefficient ah, which has a significant effect on the production temperature at reservoir outlet and thermal breakthrough time. The uniformity of volumetricmore » heat transfer coefficient ah has little influence on the thermal breakthrough time, but the temperature difference become more obvious with time after thermal breakthrough with this simulation model. The thermal breakthrough time reduces and the effect of local thermal non-equilibrium becomes significant with decreasing ah.« less

  5. Electron-Transport Properties of Few-Layer Black Phosphorus.

    PubMed

    Xu, Yuehua; Dai, Jun; Zeng, Xiao Cheng

    2015-06-01

    We perform the first-principles computational study of the effect of number of stacking layers and stacking style of the few-layer black phosphorus (BPs) on the electronic properties, including transport gap, current-voltage (i-v) relation, and differential conductance. Our computation is based on the nonequilibrium Green's function approach combined with density functional theory calculations. Specifically, we compute electron-transport properties of monolayer BP, bilayer BP, and trilayer BP as well as bilayer BPs with AB-, AA-, or AC-stacking. We find that the stacking number has greater influence on the transport gap than the stacking type. Conversely, the stacking type has greater influence on i-v curve and differential conductance than on the transport gap. This study offers useful guidance for determining the number of stacking layers and the stacking style of few-layer BP sheets in future experimental measurements and for potential applications in nanoelectronic devices. PMID:26266491

  6. Methods development for electron transport

    NASA Astrophysics Data System (ADS)

    Ganapol, Barry D.

    1992-04-01

    This report consists of two code manuals and an article recently published in the proceedings of the American Nuclear Society Mathematics and Computation Topical Meeting held in Pittsburgh. In these presentations, deterministic calculational methods simulating electron transport in solids are detailed. The first method presented (Section 2) is for the solution of the Spencer-Lewis equation in which electron motion is characterized by continuous slowing down theory and a pathlength formulation. The FN solution to the standard monoenergetic transport equation for electron transport with isotropic scattering in finite media is given in Section 3. For both codes, complete flow charts, operational instructions and sample problems are included. Finally, in Section 4, an application of the multigroup formulation of electron transport in an infinite medium is used to verify an equivalent SN formulation. For this case, anisotropic scattering is also included.

  7. A non-equilibrium model for soil heating and moisture transport during extreme surface heating

    NASA Astrophysics Data System (ADS)

    Massman, W. J.

    2015-03-01

    With increasing use of prescribed fire by land managers and increasing likelihood of wildfires due to climate change comes the need to improve modeling capability of extreme heating of soils during fires. This issue is addressed here by developing a one-dimensional non-equilibrium model of soil evaporation and transport of heat, soil moisture, and water vapor, for use with surface forcing ranging from daily solar cycles to extreme conditions encountered during fires. The model employs a linearized Crank-Nicolson scheme for the conservation equations of energy and mass and its performance is evaluated against dynamic soil temperature and moisture observations obtained during laboratory experiments on soil samples exposed to surface heat fluxes ranging between 10 000 and 50 000 W m-2. The Hertz-Knudsen equation is the basis for constructing the model's non-equilibrium evaporative source term. The model includes a dynamic residual soil moisture as a function of temperature and soil water potential, which allows the model to capture some of the dynamic aspects of the strongly bound soil moisture that seems to require temperatures well beyond 150 °C to fully evaporate. Furthermore, the model emulates the observed increase in soil moisture ahead of the drying front and the hiatus in the soil temperature rise during the strongly evaporative stage of drying. It also captures the observed rapid evaporation of soil moisture that occurs at relatively low temperatures (50-90 °C). Sensitivity analyses indicate that the model's success results primarily from the use of a temperature and moisture potential dependent condensation coefficient in the evaporative source term. The model's solution for water vapor density (and vapor pressure), which can exceed one standard atmosphere, cannot be experimentally verified, but they are supported by results from (earlier and very different) models developed for somewhat different purposes and for different porous media. Overall, this non-equilibrium

  8. Nonequilibrium atmospheric pressure plasma with ultrahigh electron density and high performance for glass surface cleaning

    SciTech Connect

    Iwasaki, Masahiro; Matsudaira, Yuto; Hori, Masaru; Inui, Hirotoshi; Kano, Hiroyuki; Yoshida, Naofumi; Ito, Masafumi

    2008-02-25

    We produced a nonequilibrium atmospheric pressure plasma by applying an alternative current between two electrodes. The gas temperature and electron density were evaluated using optical emission spectroscopy. It was found that the plasma had gas temperatures from 1800 to 2150 K and ultrahigh electron densities in the order of 10{sup 16} cm{sup -3}. A remarkably high oxygen radical concentration of 1.6x10{sup 15} cm{sup -3} was obtained at a 1% O{sub 2}/Ar gas flow rate of 15 slm (standard liters per minute). Contact angles below 10 deg. were obtained in the process of glass cleaning with a plasma exposure time of 23 ms.

  9. Application of continuous time random walk theory to nonequilibrium transport in soil.

    PubMed

    Li, Na; Ren, Li

    2009-09-01

    Continuous time random walk (CTRW) formulations have been demonstrated to provide a general and effective approach that quantifies the behavior of solute transport in heterogeneous media in field, laboratory, and numerical experiments. In this paper we first apply the CTRW approach to describe the sorbing solute transport in soils under chemical (or) and physical nonequilibrium conditions by curve-fitting. Results show that the theoretical solutions are in a good agreement with the experimental measurements. In case that CTRW parameters cannot be determined directly or easily, an alternative method is then proposed for estimating such parameters independently of the breakthrough curve data to be simulated. We conduct numerical experiments with artificial data sets generated by the HYDRUS-1D model for a wide range of pore water velocities (upsilon) and retardation factors (R) to investigate the relationship between CTRW parameters for a sorbing solute and these two quantities (upsilon, R) that can be directly measured in independent experiments. A series of best-fitting regression equations are then developed from the artificial data sets, which can be easily used as an estimation or prediction model to assess the transport of sorbing solutes under steady flow conditions through soil. Several literature data sets of pesticides are used to validate these relationships. The results show reasonable performance in most cases, thus indicating that our method could provide an alternative way to effectively predict sorbing solute transport in soils. While the regression relationships presented are obtained under certain flow and sorption conditions, the methodology of our study is general and may be extended to predict solute transport in soils under different flow and sorption conditions. PMID:19692144

  10. Contactless electronic transport in a bio-molecular junction

    SciTech Connect

    Hossain, Faruque M. Al-Dirini, Feras; Skafidas, Efstratios

    2014-07-28

    Molecular electronics hold promise for next generation ultra-low power, nano-scale integrated electronics. The main challenge in molecular electronics is to make a reliable interface between molecules and metal electrodes. Interfacing metals and molecules detrimentally affects the characteristics of nano-scale molecular electronic devices. It is therefore essential to investigate alternative arrangements such as contact-less tunneling gaps wherever such configurations are feasible. We conduct ab initio density functional theory and non-equilibrium Green's functions calculations to investigate the transport properties of a biocompatible glycine molecular junction. By analyzing the localized molecular orbital energy distributions and transmission probabilities in the transport-gap, we find a glycine molecule confined between two gold electrodes, without making a contact, is energetically stable and possesses high tunneling current resembling an excellent ohmic-like interface.

  11. The stationary non-equilibrium plasma of cosmic-ray electrons and positrons

    NASA Astrophysics Data System (ADS)

    Tomaschitz, Roman

    2016-06-01

    The statistical properties of the two-component plasma of cosmic-ray electrons and positrons measured by the AMS-02 experiment on the International Space Station and the HESS array of imaging atmospheric Cherenkov telescopes are analyzed. Stationary non-equilibrium distributions defining the relativistic electron-positron plasma are derived semi-empirically by performing spectral fits to the flux data and reconstructing the spectral number densities of the electronic and positronic components in phase space. These distributions are relativistic power-law densities with exponential cutoff, admitting an extensive entropy variable and converging to the Maxwell-Boltzmann or Fermi-Dirac distributions in the non-relativistic limit. Cosmic-ray electrons and positrons constitute a classical (low-density high-temperature) plasma due to the low fugacity in the quantized partition function. The positron fraction is assembled from the flux densities inferred from least-squares fits to the electron and positron spectra and is subjected to test by comparing with the AMS-02 flux ratio measured in the GeV interval. The calculated positron fraction extends to TeV energies, predicting a broad spectral peak at about 1 TeV followed by exponential decay.

  12. Ultrafast coupling of coherent phonons with a nonequilibrium electron-hole plasma in GaAs

    NASA Astrophysics Data System (ADS)

    Basak, Amlan Kumar; Petek, Hrvoje; Ishioka, Kunie; Thatcher, Evan M.; Stanton, Christopher J.

    2015-03-01

    We present a joint experimental theoretical study of the coupling of coherent phonons in bulk GaAs with a nonequilibrium electron-hole plasma following photoexcitation at the E1 gap by ultrafast laser pulses. In contrast to prior coherent phonon experiments where photoexcitation across the E0 gap generated electrons in the Γ valley, for the E1 gap excitation, the majority of the electrons are generated in the satellite L valleys. This leads to a drastically different situation from the previous studies because the damping of electrons is now faster due to the higher scattering rates in the L valley, and, in addition, the diffusion of carriers has a significant effect on the plasma response due to the shorter optical absorption depth of the pump-probe light. Reflectivity measurements show coherent phonon-plasmon oscillations, whose frequencies lie between the transverse and longitudinal optical phonon frequencies due to the heavy damping and change with time due to the diffusion of the plasma. We analyze the experimental data with a theoretical model that describes the time and density-dependent coupling of the coherent phonon and the electron-hole plasma as the photoexcited carriers diffuse into the sample on a subpicosecond time scale. The calculated phonon-plasmon dynamics qualitatively reproduce the experimentally observed time-dependent frequency.

  13. Nonequilibrium dynamics of photoexcited electrons in graphene: Collinear scattering, Auger processes, and the impact of screening

    NASA Astrophysics Data System (ADS)

    Tomadin, Andrea; Brida, Daniele; Cerullo, Giulio; Ferrari, Andrea C.; Polini, Marco

    2013-07-01

    We present a combined analytical and numerical study of the early stages (sub-100-fs) of the nonequilibrium dynamics of photoexcited electrons in graphene. We employ the semiclassical Boltzmann equation with a collision integral that includes contributions from electron-electron (e-e) and electron-optical phonon interactions. Taking advantage of circular symmetry and employing the massless Dirac fermion (MDF) Hamiltonian, we are able to perform an essentially analytical study of the e-e contribution to the collision integral. This allows us to take particular care of subtle collinear scattering processes—processes in which incoming and outgoing momenta of the scattering particles lie on the same line—including carrier multiplication (CM) and Auger recombination (AR). These processes have a vanishing phase space for two-dimensional MDF bare bands. However, we argue that electron-lifetime effects, seen in experiments based on angle-resolved photoemission spectroscopy, provide a natural pathway to regularize this pathology, yielding a finite contribution due to CM and AR to the Coulomb collision integral. Finally, we discuss in detail the role of physics beyond the Fermi golden rule by including screening in the matrix element of the Coulomb interaction at the level of the random phase approximation (RPA), focusing in particular on the consequences of various approximations including static RPA screening, which maximizes the impact of CM and AR processes, and dynamical RPA screening, which completely suppresses them.

  14. Visualizing non-equilibrium lithiation of spinel oxide via in situ transmission electron microscopy

    NASA Astrophysics Data System (ADS)

    He, Kai; Zhang, Sen; Li, Jing; Yu, Xiqian; Meng, Qingping; Zhu, Yizhou; Hu, Enyuan; Sun, Ke; Yun, Hongseok; Yang, Xiao-Qing; Zhu, Yimei; Gan, Hong; Mo, Yifei; Stach, Eric A.; Murray, Christopher B.; Su, Dong

    2016-05-01

    Spinel transition metal oxides are important electrode materials for lithium-ion batteries, whose lithiation undergoes a two-step reaction, whereby intercalation and conversion occur in a sequential manner. These two reactions are known to have distinct reaction dynamics, but it is unclear how their kinetics affects the overall electrochemical response. Here we explore the lithiation of nanosized magnetite by employing a strain-sensitive, bright-field scanning transmission electron microscopy approach. This method allows direct, real-time, high-resolution visualization of how lithiation proceeds along specific reaction pathways. We find that the initial intercalation process follows a two-phase reaction sequence, whereas further lithiation leads to the coexistence of three distinct phases within single nanoparticles, which has not been previously reported to the best of our knowledge. We use phase-field theory to model and describe these non-equilibrium reaction pathways, and to directly correlate the observed phase evolution with the battery's discharge performance.

  15. Evaluating equilibrium and non-equilibrium transport of bromide and isoproturon in disturbed and undisturbed soil columns.

    PubMed

    Dousset, S; Thevenot, M; Pot, V; Simunek, J; Andreux, F

    2007-12-01

    In this study, displacement experiments of isoproturon were conducted in disturbed and undisturbed columns of a silty clay loam soil under similar rainfall intensities. Solute transport occurred under saturated conditions in the undisturbed soil and under unsaturated conditions in the sieved soil because of a greater bulk density of the compacted undisturbed soil compared to the sieved soil. The objective of this work was to determine transport characteristics of isoproturon relative to bromide tracer. Triplicate column experiments were performed with sieved (structure partially destroyed to simulate conventional tillage) and undisturbed (structure preserved) soils. Bromide experimental breakthrough curves were analyzed using convective-dispersive and dual-permeability (DP) models (HYDRUS-1D). Isoproturon breakthrough curves (BTCs) were analyzed using the DP model that considered either chemical equilibrium or non-equilibrium transport. The DP model described the bromide elution curves of the sieved soil columns well, whereas it overestimated the tailing of the bromide BTCs of the undisturbed soil columns. A higher degree of physical non-equilibrium was found in the undisturbed soil, where 56% of total water was contained in the slow-flow matrix, compared to 26% in the sieved soil. Isoproturon BTCs were best described in both sieved and undisturbed soil columns using the DP model combined with the chemical non-equilibrium. Higher degradation rates were obtained in the transport experiments than in batch studies, for both soils. This was likely caused by hysteresis in sorption of isoproturon. However, it cannot be ruled out that higher degradation rates were due, at least in part, to the adopted first-order model. Results showed that for similar rainfall intensity, physical and chemical non-equilibrium were greater in the saturated undisturbed soil than in the unsaturated sieved soil. Results also suggested faster transport of isoproturon in the undisturbed soil due

  16. Electronic Transport of a Molecular Photoswitch with Graphene Nanoribbon Electrodes

    NASA Astrophysics Data System (ADS)

    Wu, Qiu-Hua; Zhao, Peng; Liu, De-Sheng

    2014-05-01

    Based on non-equilibrium Green's function formalism and density functional theory calculations, we investigate the electronic transport properties of 15,16-dinitrile dihydropyrene/cyclophanediene bridged between two zigzag graphene nanoribbon electrodes. Our results demonstrate that the system can exhibit good switching behavior with the maximum on-off ratio high up to 146 which is improved dramatically compared with the case of gold electrodes. Moreover, an obvious negative differential resistance behavior occurs at 0.3 V, making the system have more potential in near future molecular circuits.

  17. Nonequilibrium quantum dynamics and transport: from integrability to many-body localization

    NASA Astrophysics Data System (ADS)

    Vasseur, Romain; Moore, Joel E.

    2016-06-01

    We review the non-equilibrium dynamics of many-body quantum systems after a quantum quench with spatial inhomogeneities, either in the Hamiltonian or in the initial state. We focus on integrable and many-body localized systems that fail to self-thermalize in isolation and for which the standard hydrodynamical picture breaks down. The emphasis is on universal dynamics, non-equilibrium steady states and new dynamical phases of matter, and on phase transitions far from thermal equilibrium. We describe how the infinite number of conservation laws of integrable and many-body localized systems lead to complex non-equilibrium states beyond the traditional dogma of statistical mechanics.

  18. Matrix-product-state method with local basis optimization for nonequilibrium electron-phonon systems

    NASA Astrophysics Data System (ADS)

    Heidrich-Meisner, Fabian; Brockt, Christoph; Dorfner, Florian; Vidmar, Lev; Jeckelmann, Eric

    We present a method for simulating the time evolution of quasi-one-dimensional correlated systems with strongly fluctuating bosonic degrees of freedom (e.g., phonons) using matrix product states. For this purpose we combine the time-evolving block decimation (TEBD) algorithm with a local basis optimization (LBO) approach. We discuss the performance of our approach in comparison to TEBD with a bare boson basis, exact diagonalization, and diagonalization in a limited functional space. TEBD with LBO can reduce the computational cost by orders of magnitude when boson fluctuations are large and thus it allows one to investigate problems that are out of reach of other approaches. First, we test our method on the non-equilibrium dynamics of a Holstein polaron and show that it allows us to study the regime of strong electron-phonon coupling. Second, the method is applied to the scattering of an electronic wave packet off a region with electron-phonon coupling. Our study reveals a rich physics including transient self-trapping and dissipation. Supported by Deutsche Forschungsgemeinschaft (DFG) via FOR 1807.

  19. Heating of nonequilibrium electrons by laser radiation in solid transparent dielectrics

    SciTech Connect

    Nikiforov, A. M. Epifanov, A. S.; Garnov, S. V.

    2011-01-15

    A computer simulation of the heating of nonequilibrium electrons by an intense high-frequency electromagnetic field leading to the bulk damage of solid transparent dielectrics under single irradiation has been carried out. The dependences of the avalanche ionization rate on threshold field strength have been derived. Using the Fokker-Planck equation with a flux-doubling boundary condition is shown to lead to noticeable errors even at a ratio of the photon energy to the band gap {approx}0.1. The series of dependences of the critical fields on pulse duration have been constructed for various initial lattice temperatures and laser wavelengths, which allow the electron avalanche to be identified as a limiting breakdown mechanism. The ratio of the energy stored in the electron subsystem to the excess (with respect to the equilibrium state) energy of the phonon subsystem by the end of laser pulse action has been calculated both with and without allowance for phonon heating. The influence of phonon heating on the impact avalanche ionization rate is analyzed.

  20. A review of reaction rates and thermodynamic and transport properties for an 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

    NASA Technical Reports Server (NTRS)

    Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.; Lee, Kam-Pui

    1990-01-01

    Reaction rate coefficients and thermodynamic and transport properties are reviewed and supplemented for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium up to temperatures of 3000 K. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Curve fits are given for the various species properties for their efficient computation in flowfield codes. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in a high energy environment. Limitations of the approximate mixing laws are discussed for a mixture of ionized species. An electron number-density correction for the transport properties of the charged species is obtained. This correction has been generally ignored in the literature.

  1. Electron transport in bipyridinium films.

    PubMed

    Raymo, Françisco M; Alvarado, Robert J

    2004-01-01

    Bipyridinium dications are versatile building blocks for the assembly of functional materials. In particular, their reliable electrochemical response has encouraged the design of electroactive films. Diverse and elegant experimental strategies to coat metallic and semiconducting electrodes with bipyridinium compounds have, in fact, emerged over the past two decades. The resulting interfacial assemblies span from a few nanometers to several micrometers in thickness. They incorporate from a single molecular layer to large collections of entangled polymer chains. They transport electrons efficiently from the electrode surface to the film/solution interface and vice versa. Electron self-exchange between and the physical diffusion of the bipyridinium building blocks conspire in defining the charge transport properties of these fascinating electroactive assemblies. Often, the matrix of electron-deficient bipyridinium dications can be exploited to entrap electron-rich analytes. Electrostatic interactions promote the supramolecular association of the guests with the surface-confined host matrix. Furthermore, chromophoric sites can be coupled to the bipyridinium dications to produce photosensitive arrays capable of harvesting light and generating current. Thus, thorough investigations on the fundamental properties of these functional molecule-based materials can lead to promising applications in electroanalysis and solar energy conversion, while contributing to advances in the basic understanding of electron transport in interfacial assemblies. PMID:15293340

  2. Chemical kinetics and relaxation of non-equilibrium air plasma generated by energetic photon and electron beams

    NASA Astrophysics Data System (ADS)

    Maulois, Melissa; Ribière, Maxime; Eichwald, Olivier; Yousfi, Mohammed; Azaïs, Bruno

    2016-04-01

    The comprehension of electromagnetic perturbations of electronic devices, due to air plasma-induced electromagnetic field, requires a thorough study on air plasma. In the aim to understand the phenomena at the origin of the formation of non-equilibrium air plasma, we simulate, using a volume average chemical kinetics model (0D model), the time evolution of a non-equilibrium air plasma generated by an energetic X-ray flash. The simulation is undertaken in synthetic air (80% N2 and 20% O2) at ambient temperature and atmospheric pressure. When the X-ray flash crosses the gas, non-relativistic Compton electrons (low energy) and a relativistic Compton electron beam (high energy) are simultaneously generated and interact with the gas. The considered chemical kinetics scheme involves 26 influent species (electrons, positive ions, negative ions, and neutral atoms and molecules in their ground or metastable excited states) reacting following 164 selected reactions. The kinetics model describing the plasma chemistry was coupled to the conservation equation of the electron mean energy, in order to calculate at each time step of the non-equilibrium plasma evolution, the coefficients of reactions involving electrons while the energy of the heavy species (positive and negative ions and neutral atoms and molecules) is assumed remaining close to ambient temperature. It has been shown that it is the relativistic Compton electron beam directly created by the X-ray flash which is mainly responsible for the non-equilibrium plasma formation. Indeed, the low energy electrons (i.e., the non-relativistic ones) directly ejected from molecules by Compton collisions contribute to less than 1% on the creation of electrons in the plasma. In our simulation conditions, a non-equilibrium plasma with a low electron mean energy close to 1 eV and a concentration of charged species close to 1013 cm-3 is formed a few nanoseconds after the peak of X-ray flash intensity. 200 ns after the flash

  3. Theoretical study of electronic transport through quasicrystalline nanotubes using mesh inflation approach

    NASA Astrophysics Data System (ADS)

    Ho, I.-Lin; Chou, Chung-Hsien; Chang, Yia-Chung

    2014-05-01

    This work introduces the mesh inflation method to construct (dodecagonal) quasicrystalline shell structures, and investigates the properties and functions of quantum transport through quasiperiodic components, e.g. the nanotube device. We model the quantum dynamics of a system described by a nearest neighbor tight-binding formulism, and apply the non-equilibrium Green’s function technique to calculate the electronic transport properties, in which the non-equilibrium (transmitted) electronic density is self-consistently determined by solving Poisson’s equation in capacitive network modeling. Numerical results find that the transmission spectrum of the quasicrystalline nanotube illustrates crossover characteristics from local order (like in periodic lattices) to global disorder (like in amorphous solids) with varying energy. Moreover, the electronic transport properties of nanoprobes through multiple atomic channels follow the rule of Landauer’s formula.

  4. Electronic Transport in Carbon Nanomaterials

    SciTech Connect

    Lopez-Benzanilla, Alejandro; Meunier, Vincent; Sumpter, Bobby G; Roche, Stephan; Cruz Silva, Eduardo

    2012-01-01

    Over the past decade, transport measurements on individual single-wall nanotubes have played a prominent role in developing our understanding of this novel carbon conductor. These measurements have identified both metallic and semiconducting nanotubes, determined their dominant electronic scattering mechanisms, and elucidated in great detail the properties of their quantized energy spectrum. Recent technological breakthroughs in nanotube device fabrication and electronic measurement have made possible experiments of unprecedented precision that reveal new and surprising phenomena. In this review, we present the fundamental properties of nanotubes side by side with the newest discoveries and also discuss some of the most exciting emerging directions.

  5. Mesoscopic electronics beyond DC transport

    NASA Astrophysics Data System (ADS)

    di Carlo, Leonardo

    Since the inception of mesoscopic electronics in the 1980's, direct current (dc) measurements have underpinned experiments in quantum transport. Novel techniques complementing dc transport are becoming paramount to new developments in mesoscopic electronics, particularly as the road is paved toward quantum information processing. This thesis describes seven experiments on GaAs/AlGaAs and graphene nanostructures unified by experimental techniques going beyond traditional dc transport. Firstly, dc current induced by microwave radiation applied to an open chaotic quantum dot is investigated. Asymmetry of mesoscopic fluctuations of induced current in perpendicular magnetic field is established as a tool for separating the quantum photovoltaic effect from classical rectification. A differential charge sensing technique is next developed using integrated quantum point contacts to resolve the spatial distribution of charge inside a double quantum clot. An accurate method for determining interdot tunnel coupling and electron temperature using charge sensing is demonstrated. A two-channel system for detecting current noise in mesoscopic conductors is developed, enabling four experiments where shot noise probes transmission properties not available in dc transport and Johnson noise serves as an electron thermometer. Suppressed shot noise is observed in quantum point contacts at zero parallel magnetic field, associated with the 0.7 structure in conductance. This suppression evolves with increasing field into the shot-noise signature of spin-lifted mode degeneracy. Quantitative agreement is found with a phenomenological model for density-dependent mode splitting. Shot noise measurements of multi-lead quantum-dot structures in the Coulomb blockade regime distill the mechanisms by which Coulomb interaction and quantum indistinguishability correlate electron flow. Gate-controlled sign reversal of noise cross correlation in two capacitively-coupled dots is observed, and shown to

  6. Electron Transport in Hall Thrusters

    NASA Astrophysics Data System (ADS)

    McDonald, Michael Sean

    Despite high technological maturity and a long flight heritage, computer models of Hall thrusters remain dependent on empirical inputs and a large part of thruster development to date has been heavily experimental in nature. This empirical approach will become increasingly unsustainable as new high-power thrusters tax existing ground test facilities and more exotic thruster designs stretch and strain the boundaries of existing design experience. The fundamental obstacle preventing predictive modeling of Hall thruster plasma properties and channel erosion is the lack of a first-principles description of electron transport across the strong magnetic fields between the cathode and anode. In spite of an abundance of proposed transport mechanisms, accurate assessments of the magnitude of electron current due to any one mechanism are scarce, and comparative studies of their relative influence on a single thruster platform simply do not exist. Lacking a clear idea of what mechanism(s) are primarily responsible for transport, it is understandably difficult for the electric propulsion scientist to focus his or her theoretical and computational tools on the right targets. This work presents a primarily experimental investigation of collisional and turbulent Hall thruster electron transport mechanisms. High-speed imaging of the thruster discharge channel at tens of thousands of frames per second reveals omnipresent rotating regions of elevated light emission, identified with a rotating spoke instability. This turbulent instability has been shown through construction of an azimuthally segmented anode to drive significant cross-field electron current in the discharge channel, and suggestive evidence points to its spatial extent into the thruster near-field plume as well. Electron trajectory simulations in experimentally measured thruster electromagnetic fields indicate that binary collisional transport mechanisms are not significant in the thruster plume, and experiments

  7. Electronic transport in unconventional superconductors

    SciTech Connect

    Graf, M.J.

    1998-12-31

    The author investigates the electron transport coefficients in unconventional superconductors at low temperatures, where charge and heat transport are dominated by electron scattering from random lattice defects. He discusses the features of the pairing symmetry, Fermi surface, and excitation spectrum which are reflected in the low temperature heat transport. For temperatures {kappa}{sub B}T {approx_lt} {gamma} {much_lt} {Delta}{sub 0}, where {gamma} is the bandwidth of impurity induced Andreev states, certain eigenvalues become universal, i.e., independent of the impurity concentration and phase shift. Deep in the superconducting phase ({kappa}{sub B}T {approx_lt} {gamma}) the Wiedemann-Franz law, with Sommerfeld`s value of the Lorenz number, is recovered. He compares the results for theoretical models of unconventional superconductivity in high-{Tc} and heavy fermion superconductors with experiment. The findings show that impurities are a sensitive probe of the low-energy excitation spectrum, and that the zero-temperature limit of the transport coefficients provides an important test of the order parameter symmetry.

  8. Visualizing non-equilibrium lithiation of spinel oxide via in situ transmission electron microscopy.

    PubMed

    He, Kai; Zhang, Sen; Li, Jing; Yu, Xiqian; Meng, Qingping; Zhu, Yizhou; Hu, Enyuan; Sun, Ke; Yun, Hongseok; Yang, Xiao-Qing; Zhu, Yimei; Gan, Hong; Mo, Yifei; Stach, Eric A; Murray, Christopher B; Su, Dong

    2016-01-01

    Spinel transition metal oxides are important electrode materials for lithium-ion batteries, whose lithiation undergoes a two-step reaction, whereby intercalation and conversion occur in a sequential manner. These two reactions are known to have distinct reaction dynamics, but it is unclear how their kinetics affects the overall electrochemical response. Here we explore the lithiation of nanosized magnetite by employing a strain-sensitive, bright-field scanning transmission electron microscopy approach. This method allows direct, real-time, high-resolution visualization of how lithiation proceeds along specific reaction pathways. We find that the initial intercalation process follows a two-phase reaction sequence, whereas further lithiation leads to the coexistence of three distinct phases within single nanoparticles, which has not been previously reported to the best of our knowledge. We use phase-field theory to model and describe these non-equilibrium reaction pathways, and to directly correlate the observed phase evolution with the battery's discharge performance. PMID:27157119

  9. Disorder-driven nonequilibrium melting studied by electron diffraction, brillouis scattering, and molecular dynamics

    SciTech Connect

    Okamoto, P. R.; Lam, N. Q.; Grimsditch, M.

    1999-12-21

    In the present paper, a brief overview of the electron diffraction, Brillouin scattering and molecular dynamics studies of radiation-induced amorphization of ordered intermetallic compounds is presented. In these studies, measured changes in the velocity of surface acoustic phonons, lattice constant, and the Bragg-Williams long-range order parameter induced by irradiation were compared with the results of computer simulations of defect-induced amorphization. The results indicate that progressive chemical disordering of the superlattice structure during irradiation is accompanied by an expansion of the lattice and a large change in sound velocity corresponding to a {approximately} 50% decrease in the average shear modulus. The onset of amorphization occurs when the average shear modulus of the crystalline compound becomes equal to that of the amorphous phase. This elastic softening criterion for the onset of amorphization and the dependence of the average shear modulus on the long-range-order parameter are in excellent agreement with molecular dynamics simulations. Both the experimental observations and computer simulations confirm the predictions of the generalized Lindemann melting criterion which stipulates that thermodynamic melting of a defective crystal occurs when the sum of the dynamic and static mean-square atomic displacements reaches a critical value identical to that for melting of the defect-free crystal. In this broader view of melting, the crystal-to-glass transformation is a disorder-driven nonequilibrium melting process occurring at temperatures below the Kauzmann isentropic glass-transition temperature.

  10. Visualizing non-equilibrium lithiation of spinel oxide via in situ transmission electron microscopy

    PubMed Central

    He, Kai; Zhang, Sen; Li, Jing; Yu, Xiqian; Meng, Qingping; Zhu, Yizhou; Hu, Enyuan; Sun, Ke; Yun, Hongseok; Yang, Xiao-Qing; Zhu, Yimei; Gan, Hong; Mo, Yifei; Stach, Eric A.; Murray, Christopher B.; Su, Dong

    2016-01-01

    Spinel transition metal oxides are important electrode materials for lithium-ion batteries, whose lithiation undergoes a two-step reaction, whereby intercalation and conversion occur in a sequential manner. These two reactions are known to have distinct reaction dynamics, but it is unclear how their kinetics affects the overall electrochemical response. Here we explore the lithiation of nanosized magnetite by employing a strain-sensitive, bright-field scanning transmission electron microscopy approach. This method allows direct, real-time, high-resolution visualization of how lithiation proceeds along specific reaction pathways. We find that the initial intercalation process follows a two-phase reaction sequence, whereas further lithiation leads to the coexistence of three distinct phases within single nanoparticles, which has not been previously reported to the best of our knowledge. We use phase-field theory to model and describe these non-equilibrium reaction pathways, and to directly correlate the observed phase evolution with the battery's discharge performance. PMID:27157119

  11. Ignition conditions relaxation for central hot-spot ignition with an ion-electron non-equilibrium model

    NASA Astrophysics Data System (ADS)

    Fan, Zhengfeng; Liu, Jie; Liu, Bin; Yu, Chengxin; He, X. T.

    2016-01-01

    Fusion ignition experiments on the National Ignition Facility have demonstrated >5 keV hot spot with ρRh lower than 0.3 g/cm2 [Döppner et al., Phys. Rev. Lett. 115, 055001 (2015)]. We present an ion-electron non-equilibrium model, in which the hot-spot ion temperature is higher than its electron temperature so that the hot-spot nuclear reactions are enhanced while energy leaks are considerably reduced. Theoretical analysis shows that the ignition region would be significantly enlarged in the hot-spot ρR-T space as compared with the commonly used equilibrium model. Simulations show that shocks could be utilized to create and maintain non-equilibrium conditions within the hot spot, and the hot-spot ρR requirement is remarkably reduced for achieving self-heating.

  12. Electronic transport in amorphous carbon

    SciTech Connect

    Sullivan, J.P.; Friedmann, T.A.

    1997-12-01

    Electronic transport in a-C films has been the subject of considerable debate. In this study, combined stress relaxation and electrical transport studies were used to identify the transport mechanism in a-C films prepared by pulsed-laser deposition. The stress relaxation was modeled by a first-order kinetic reaction involving transformation of 4-fold coordinated carbon atoms to 3-fold coordinated carbon atoms, and the distribution of activation energies for this process was determined. The activation energies were found to range from about 1 eV to over 2 eV, and using these activation energies, the increase in 3-fold carbon concentration with time-temperature annealing was obtained. Conductivity measurements were also performed as a function of time-temperature annealing. It was found that the conductivity of a-C films is exponentially proportional to increases in 3-fold carbon concentration. This result can be explained by thermally activated hopping along carbon 3-fold chains combined with chain-to-chain tunneling. From the data, a typical chain length was estimated to consist of 13 carbon atoms. The heterogeneous nature of the conductivity may explain the spatially localized electron emission which is observed in a-C assuming a tunnel barrier emission model.

  13. Nonequilibrium spin injection in monolayer black phosphorus.

    PubMed

    Chen, Mingyan; Yu, Zhizhou; Wang, Yin; Xie, Yiqun; Wang, Jian; Guo, Hong

    2016-01-21

    Monolayer black phosphorus (MBP) is an interesting emerging electronic material with a direct band gap and relatively high carrier mobility. In this work we report a theoretical investigation of nonequilibrium spin injection and spin-polarized quantum transport in MBP from ferromagnetic Ni contacts, in two-dimensional magnetic tunneling structures. We investigate physical properties such as the spin injection efficiency, the tunnel magnetoresistance ratio, spin-polarized currents, charge currents and transmission coefficients as a function of external bias voltage, for two different device contact structures where MBP is contacted by Ni(111) and by Ni(100). While both structures are predicted to give respectable spin-polarized quantum transport, the Ni(100)/MBP/Ni(100) trilayer has the superior properties where the spin injection and magnetoresistance ratio maintains almost a constant value against the bias voltage. The nonequilibrium quantum transport phenomenon is understood by analyzing the transmission spectrum at nonequilibrium. PMID:26675820

  14. Nonequilibrium spin injection in monolayer black phosphorus

    NASA Astrophysics Data System (ADS)

    Chen, Mingyan; Yu, Zhizhou; Wang, Yin; Xie, Yiqun; Wang, Jian; Guo, Hong

    Monolayer black phosphorus (MBP) is an interesting emerging electronic material with a direct band gap and relatively high carrier mobility. In this work we report a theoretical investigation of nonequilibrium spin injection and spin-polarized quantum transport in MBP from ferromagnetic Ni contacts, in two-dimensional magnetic tunneling structures. We investigate physical properties such as the spin injection efficiency, the tunnel magnetoresistance ratio, spin-polarized currents, charge currents and transmission coefficients as a function of external bias voltage, for two different device contact structures where MBP is contacted by Ni(111) and by Ni(100). While both structures are predicted to give respectable spin-polarized quantum transport, the Ni(100)/MBP/Ni(100) trilayer has the superior properties where the spin injection and magnetoresistance ratio maintains almost a constant value against the bias voltage. The nonequilibrium quantum transport phenomenon is understood by analyzing the transmission spectrum at nonequilibrium.

  15. Secondary electron emissions and dust charging currents in the nonequilibrium dusty plasma with power-law distributions

    SciTech Connect

    Gong Jingyu; Du Jiulin

    2012-06-15

    We study the secondary electron emissions induced by the impact of electrons on dust grains and the resulting dust charging processes in the nonequilibrium dusty plasma with power-law distributions. We derive new expressions of the secondary emitted electron flux and the dust charging currents that are generalized by the power-law q-distributions, where the nonlinear core functions are numerically studied for the nonextensive parameter q. Our numerical analyses show that the power-law q-distribution of the primary electrons has a significant effect on both the secondary emitted electron flux and the dust charging currents, and this effect depends strongly on the ratio of the electrostatic potential energy of the primary electrons at the dust grain's surface to the thermodynamic energy, implying that a competition in the dusty plasma between these two energies plays a crucial role in this novel effect.

  16. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states

    NASA Astrophysics Data System (ADS)

    Bjorgaard, J. A.; Velizhanin, K. A.; Tretiak, S.

    2016-04-01

    The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited state molecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited state molecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission.

  17. Nonequilibrium solvent effects in Born-Oppenheimer molecular dynamics for ground and excited electronic states.

    PubMed

    Bjorgaard, J A; Velizhanin, K A; Tretiak, S

    2016-04-21

    The effects of solvent on molecular processes such as excited state relaxation and photochemical reaction often occurs in a nonequilibrium regime. Dynamic processes such as these can be simulated using excited statemolecular dynamics. In this work, we describe methods of simulating nonequilibrium solvent effects in excited statemolecular dynamics using linear-response time-dependent density functional theory and apparent surface charge methods. These developments include a propagation method for solvent degrees of freedom and analytical energy gradients for the calculation of forces. Molecular dynamics of acetaldehyde in water or acetonitrile are demonstrated where the solute-solvent system is out of equilibrium due to photoexcitation and emission. PMID:27389206

  18. Nonequilibrium transport in the Anderson-Holstein model with interfacial screening

    NASA Astrophysics Data System (ADS)

    Perfetto, Enrico; Stefanucci, Gianluca

    Image charge effects in nanoscale junctions with strong electron-phonon coupling open the way to unexplored physical scenarios. Here we present a comprehensive study of the transport properties of the Anderson-Holstein model in the presence of dot-lead repulsion. We propose an accurate many-body approach to deal with the simultaneous occurrence of the Franck-Condon blockade and the screening-induced enhancement of the polaron mobility. Remarkably, we find that a novel mechanism of negative differential conductance origins from the competition between the charge blocking due to the electron-phonon interaction and the charge deblocking due to the image charges. An experimental setup to observe this phenomenon is discussed. References [1]E. Perfetto, G. Stefanucci and M. Cini, Phys. Rev. B 85, 165437 (2012). [2] E. Perfetto and G. Stefanucci, Phys. Rev. B 88, 245437 (2013). [3] E. Perfetto and G. Stefanucci, Journal of Computational Electronics 14, 352 (2015). E.P. and G.S. acknowledge funding by MIUR FIRB Grant No. RBFR12SW0J.

  19. TRHD: Three-temperature radiation-hydrodynamics code with an implicit non-equilibrium radiation transport using a cell-centered monotonic finite volume scheme on unstructured-grids

    NASA Astrophysics Data System (ADS)

    Sijoy, C. D.; Chaturvedi, S.

    2015-05-01

    Three-temperature (3T), unstructured-mesh, non-equilibrium radiation hydrodynamics (RHD) code have been developed for the simulation of intense thermal radiation or high-power laser driven radiative shock hydrodynamics in two-dimensional (2D) axis-symmetric geometries. The governing hydrodynamics equations are solved using a compatible unstructured Lagrangian method based on a control volume differencing (CVD) scheme. A second-order predictor-corrector (PC) integration scheme is used for the temporal discretization of the hydrodynamics equations. For the radiation energy transport, frequency averaged gray model is used in which the flux-limited diffusion (FLD) approximation is used to recover the free-streaming limit of the radiation propagation in optically thin regions. The proposed RHD model allows to have different temperatures for the electrons and ions. In addition to this, the electron and thermal radiation temperatures are assumed to be in non-equilibrium. Therefore, the thermal relaxation between the electrons and ions and the coupling between the radiation and matter energies are required to be computed self-consistently. For this, the coupled flux limited electron heat conduction and the non-equilibrium radiation diffusion equations are solved simultaneously by using an implicit, axis-symmetric, cell-centered, monotonic, nonlinear finite volume (NLFV) scheme. In this paper, we have described the details of the 2D, 3T, non-equilibrium RHD code developed along with a suite of validation test problems to demonstrate the accuracy and performance of the algorithms. We have also conducted a performance analysis with different linearity preserving interpolation schemes that are used for the evaluation of the nodal values in the NLFV scheme. Finally, in order to demonstrate full capability of the code implementation, we have presented the simulation of laser driven thin Aluminum (Al) foil acceleration. The simulation results are found to be in good agreement

  20. Effects of partial hydrogenation on electronic transport properties in C60 molecular devices

    NASA Astrophysics Data System (ADS)

    Chen, L. N.; Cao, C.; Wu, X. Z.; Ma, S. S.; Huang, W. R.; Xu, H.

    2012-12-01

    By using nonequilibrium Green's functions in combination with the density-function theory, we investigate electronic transport properties of molecular devices with pristine and partial hydrogenation. The calculated results show that the electronic transport properties of molecular devices can be modulated by partial hydrogenation. Interestingly, our results exhibit negative differential resistance behavior in the case of the imbalance H-adsorption in C60 molecular devices under low bias. However, negative differential resistance behavior cannot be observed in the case of the balance H-adsorption. A mechanism is proposed for the hydrogenation and negative differential resistance behavior.

  1. Nonequilibrium diagrammatic technique for nanoscale devices

    NASA Astrophysics Data System (ADS)

    Zebrev, G. I.

    2006-05-01

    A general approach based on gauge invariance requirements has been developed for automatic construction of quantum kinetic equation in electron systems, far for equilibrium. Proposed theoretical scheme has high generality and automatism and capable to treat nonequilibrium effects of electron transport, quantum interference and energy dissipation. Dissipative and quantum-interference effects can be consequentially incorporated in the computational scheme through solution of dynamic Dyson equation for self-energies in the framework of conventional diagrammatic technique.

  2. Kinetics of band bending and electron affinity at GaAs(001) surface with nonequilibrium cesium overlayers

    SciTech Connect

    Zhuravlev, A. G.; Savchenko, M. L.; Paulish, A. G.; Alperovich, V. L.; Scheibler, H. E.; Jaroshevich, A. S.

    2013-12-04

    The dosage dependences of surface band bending and effective electron affinity under cesium deposition on the Ga-rich GaAs(001) surface, along with the relaxation of these electronic properties after switching off the Cs source are experimentally studied by means of modified photoreflectance spectroscopy and photoemission quantum yield spectroscopy. At small Cs coverages, below half of a monolayer, additional features in the dosage dependence and subsequent downward relaxation of the photoemission current are determined by the variations of band bending. At coverages above half of a monolayer the upward relaxation of the photocurrent is caused supposedly by the decrease of the electron affinity due to restructuring in the nonequilibrium cesium overlayer.

  3. Non-canonical distribution and non-equilibrium transport beyond weak system-bath coupling regime: A polaron transformation approach

    NASA Astrophysics Data System (ADS)

    Xu, Dazhi; Cao, Jianshu

    2016-08-01

    The concept of polaron, emerged from condense matter physics, describes the dynamical interaction of moving particle with its surrounding bosonic modes. This concept has been developed into a useful method to treat open quantum systems with a complete range of system-bath coupling strength. Especially, the polaron transformation approach shows its validity in the intermediate coupling regime, in which the Redfield equation or Fermi's golden rule will fail. In the polaron frame, the equilibrium distribution carried out by perturbative expansion presents a deviation from the canonical distribution, which is beyond the usual weak coupling assumption in thermodynamics. A polaron transformed Redfield equation (PTRE) not only reproduces the dissipative quantum dynamics but also provides an accurate and efficient way to calculate the non-equilibrium steady states. Applications of the PTRE approach to problems such as exciton diffusion, heat transport and light-harvesting energy transfer are presented.

  4. `Consistent bosonization-debosonization': A resolution of the non-equilibrium transport puzzle blazes a new path forward

    NASA Astrophysics Data System (ADS)

    Shah, Nayana

    In this talk, we will critically reexamine the bosonization-debosonization procedure for systems including certain types of localized features (although more general scenarios are possible). By focusing on the case of a tunneling junction out of equilibrium, I will show that the conventional approach gives results that are not consistent with the exact solution of the problem even at the qualitative level and highlight the inconsistencies that can adversely affect the results of all types of calculations. I will subsequently report on a `Consistent bosonization-debosonization' procedure that we have developed to resolve the aforementioned non-equilibrium transport puzzle and argue that this framework should be widely applicable. I will touch upon its application for the two-lead Kondo problem that besides being a key theoretical prototype of a strongly correlated system is also of immediate experimental relevance in many ways (see also related talk by Bolech).

  5. Effect of surface functionalization on the electronic transport properties of Ti3C2 MXene

    NASA Astrophysics Data System (ADS)

    Berdiyorov, G. R.

    2015-09-01

    The effects of surface functionalization on the electronic transport properties of the MXene compound Ti3C2 are studied using density-functional theory in combination with the nonequilibrium Green's function formalism. Fluorinated, oxidized and hydroxylated surfaces are considered and the obtained results are compared with the ones for the pristine MXene. It is found that the surface termination has a considerable impact on the electronic transport in MXene. For example, the fluorinated sample shows the largest transmission, whereas surface oxidation results in a considerable reduction of the electronic transmission. The current in the former sample can be up to 4 times larger for a given bias voltage as compared to the case of bare MXene. The increased transmission originates from the extended electronic states and smaller variations of the electrostatic potential profile. Our findings can be useful in designing MXene-based anode materials for energy storage applications, where enhanced electronic transport will be an asset.

  6. Density Functional Theory for Steady-State Nonequilibrium Molecular Junctions

    NASA Astrophysics Data System (ADS)

    Liu, Shuanglong; Nurbawono, Argo; Zhang, Chun

    2015-10-01

    We present a density functional theory (DFT) for steady-state nonequilibrium quantum systems such as molecular junctions under a finite bias. Based on the steady-state nonequilibrium statistics that maps nonequilibrium to an effective equilibrium, we show that ground-state DFT (GS-DFT) is not applicable in this case and two densities, the total electron density and the density of current-carrying electrons, are needed to uniquely determine the properties of the corresponding nonequilibrium system. A self-consistent mean-field approach based on two densities is then derived. The theory is implemented into SIESTA computational package and applied to study nonequilibrium electronic/transport properties of a realistic carbon-nanotube (CNT)/Benzene junction. Results obtained from our steady-state DFT (SS-DFT) are compared with those of conventional GS-DFT based transport calculations. We show that SS-DFT yields energetically more stable nonequilibrium steady state, predicts significantly lower electric current, and is able to produce correct electronic structures in local equilibrium under a limiting case.

  7. Metallic carbon nanotubes with metal contacts: electronic structure and transport

    NASA Astrophysics Data System (ADS)

    Zienert, A.; Schuster, J.; Gessner, T.

    2014-10-01

    We study quasi-ballistic electron transport in metallic (6,0) carbon nanotubes (CNTs) of variable length in contact with Al, Cu, Pd, Pt, Ag, and Au electrodes by using the non-equilibrium Green's function formalism in combination with either density functional theory or self-consistent extended Hückel theory. We find good agreement between both. Visualizing the local device density of states of the systems gives a descriptive link between electronic structure and transport properties. In comparison with bare finite and infinite tubes, we show that the electronic structure of short metallic CNTs is strongly modified by the presence of the metallic electrodes, which leads to pronounced size effects in the conductance. The mean conductances and linear response currents allow a ranking of the metals regarding their ability to form low-Ohmic contacts with the nanotube: Ag≲ Au\\lt Cu\\ll Pt≈ Pd\\ll Al. These findings are contrasted with similar trends in contact distance, binding energy, calculated work function of the metal surfaces, and various results from literature.

  8. Intrinsic electronic and transport properties of graphyne sheets and nanoribbons.

    PubMed

    Wu, Wenzhi; Guo, Wanlin; Zeng, Xiao Cheng

    2013-10-01

    Graphyne, a two-dimensional carbon allotrope like graphene but containing doubly and triply bonded carbon atoms, has been proven to possess amazing electronic properties as graphene. Although the electronic, optical, and mechanical properties of graphyne and graphyne nanoribbons (NRs) have been previously studied, their electron transport behaviors have not been understood. Here we report a comprehensive study of the intrinsic electronic and transport properties of four distinct polymorphs of graphyne (α, β, γ, and 6,6,12-graphynes) and their nanoribbons (GyNRs) using density functional theory coupled with the non-equilibrium Green's function (NEGF) method. Among the four graphyne sheets, 6,6,12-graphyne displays notable directional anisotropy in the transport properties. Among the GyNRs, those with armchair edges are nonmagnetic semiconductors whereas those with zigzag edges can be either antiferromagnetic or nonmagnetic semiconductors. Among the armchair GyNRs, the α-GyNRs and 6,6,12-GyNRs exhibit distinctive negative differential resistance (NDR) behavior. On the other hand, the zigzag α-GyNRs and zigzag 6,6,12-GyNRs exhibit symmetry-dependent transport properties, that is, asymmetric zigzag GyNRs behave as conductors with nearly linear current-voltage dependence, whereas symmetric GyNRs produce very weak currents due to the presence of a conductance gap around the Fermi level under finite bias voltages. Such symmetry-dependent behavior stems from different coupling between π* and π subbands. Unlike α- and 6,6,12-GyNRs, both zigzag β-GyNRs and zigzag γ-GyNRs exhibit NDR behavior regardless of the symmetry. PMID:23949158

  9. Coupled electron-photon radiation transport

    SciTech Connect

    Lorence, L.; Kensek, R.P.; Valdez, G.D.; Drumm, C.R.; Fan, W.C.; Powell, J.L.

    2000-01-17

    Massively-parallel computers allow detailed 3D radiation transport simulations to be performed to analyze the response of complex systems to radiation. This has been recently been demonstrated with the coupled electron-photon Monte Carlo code, ITS. To enable such calculations, the combinatorial geometry capability of ITS was improved. For greater geometrical flexibility, a version of ITS is under development that can track particles in CAD geometries. Deterministic radiation transport codes that utilize an unstructured spatial mesh are also being devised. For electron transport, the authors are investigating second-order forms of the transport equations which, when discretized, yield symmetric positive definite matrices. A novel parallelization strategy, simultaneously solving for spatial and angular unknowns, has been applied to the even- and odd-parity forms of the transport equation on a 2D unstructured spatial mesh. Another second-order form, the self-adjoint angular flux transport equation, also shows promise for electron transport.

  10. The Moving Lines on Electron Spectra as Charge Reflexes on Non-equilibrium States of Nanostructured Surfaces.

    PubMed

    Mishchuk, Oleg A

    2016-12-01

    The experimental results present the phenomenon of moving lines on electron spectra which are linked spatially and in time with the localization and durability of the processes of new surface producing in folds and grain boundaries. This effect was also realized for a thin-layer composite "organic on metal films on dielectric substrate" in modeling non-equilibrium conditions which are created by the intensive electron beam pulse impact. It was found that the nature of the inceptive adsorption layer, in addition to the metal film, determines the initial positions of moving lines on the spectra. The main accents in these investigations were in observations of appearance of the moving lines, dynamics of their displacements on the spectra, final stages when these lines vanished, and finding the general regularities between the spontaneous and induced events. PMID:27083583

  11. The Moving Lines on Electron Spectra as Charge Reflexes on Non-equilibrium States of Nanostructured Surfaces

    NASA Astrophysics Data System (ADS)

    Mishchuk, Oleg A.

    2016-04-01

    The experimental results present the phenomenon of moving lines on electron spectra which are linked spatially and in time with the localization and durability of the processes of new surface producing in folds and grain boundaries. This effect was also realized for a thin-layer composite "organic on metal films on dielectric substrate" in modeling non-equilibrium conditions which are created by the intensive electron beam pulse impact. It was found that the nature of the inceptive adsorption layer, in addition to the metal film, determines the initial positions of moving lines on the spectra. The main accents in these investigations were in observations of appearance of the moving lines, dynamics of their displacements on the spectra, final stages when these lines vanished, and finding the general regularities between the spontaneous and induced events.

  12. Heat Transfer and Fluid Transport of Supercritical CO2 in Enhanced Geothermal System with Local Thermal Non-equilibrium Model

    SciTech Connect

    Zhang, Le; Luo, Feng; Xu, Ruina; Jiang, Peixue; Liu, Huihai

    2014-12-31

    The heat transfer and fluid transport of supercritical CO2 in enhanced geothermal system (EGS) is studied numerically with local thermal non-equilibrium model, which accounts for the temperature difference between solid matrix and fluid components in porous media and uses two energy equations to describe heat transfer in the solid matrix and in the fluid, respectively. As compared with the previous results of our research group, the effect of local thermal non-equilibrium mainly depends on the volumetric heat transfer coefficient ah, which has a significant effect on the production temperature at reservoir outlet and thermal breakthrough time. The uniformity of volumetric heat transfer coefficient ah has little influence on the thermal breakthrough time, but the temperature difference become more obvious with time after thermal breakthrough with this simulation model. The thermal breakthrough time reduces and the effect of local thermal non-equilibrium becomes significant with decreasing ah.

  13. Non-equilibrium partitioning tracer transport in porous media: 2-D physical modelling and imaging using a partitioning fluorescent dye.

    PubMed

    Jones, Edward H; Smith, Colin C

    2005-12-01

    This paper describes an investigation into non-equilibrium partitioning tracer transport and interaction with non-aqueous-phase liquid (NAPL) contaminated water-saturated porous media using a two-dimensional (2-D) physical modelling methodology. A fluorescent partitioning tracer is employed within a transparent porous model which when imaged by a CCD digital camera can provide full spatial tracer concentrations and tracer breakthrough curves. Quasi one-dimensional (1-D) benchmarking tests in models packed with various combinations of clean quartz sand and NAPL are described. These modelled residual NAPL saturations, S(n), of 0-15%. Results demonstrated that the fluorescent partitioning tracer was able to detect and quantify the presence of NAPL at low flow rates. At larger flow rates and/or higher NAPL saturations, the tracer increasingly underpredicted the NAPL volume as expected and this is attributed primarily to non-equilibrium partitioning. Despite little change in permeability, change in NAPL saturations from 4% to 8% resulted in significant NAPL saturation underestimates at the same flow rates implying coalescence of NAPL into wider separated but larger ganglia. A 2-D investigation of an idealised heterogeneous residual NAPL contaminated flow field indicated little permeability change in the NAPL contaminated zone and thus little flow bypassing, leading to reduced underpredictions of NAPL saturations than for equivalent quasi 1-D cases. This was attributed to increased 'sampling' of the NAPL by the tracer. The process is clearly visually identifiable from the experimental images. This rapid and relatively inexpensive experimental method is of value in laboratory studies of partitioning tracer behaviour in porous media; in particular, the ability to observe full field concentrations makes it valuable for the study of complex heterogeneous systems. PMID:16298415

  14. Electron transport analysis in water vapor

    NASA Astrophysics Data System (ADS)

    Kawaguchi, Satoru; Takahashi, Kazuhiro; Satoh, Kohki; Itoh, Hidenori

    2016-07-01

    A reliable set of electron collision cross sections for water vapor, including elastic, rotational, vibrational, and electronic excitation, electron attachment, and ionization cross sections, is estimated by the electron swarm method. In addition, anisotropic electron scattering for elastic and rotational excitation collisions is considered in the cross section set. Electron transport coefficients such as electron drift velocity, longitudinal diffusion coefficient, and effective ionization coefficient are calculated from the cross section set by Monte Carlo simulation in a wide range of E/N values, where E and N are the applied electric field and the number density of H2O molecules, respectively. The calculated transport coefficients are in good agreement with those measured. The obtained results confirm that the anisotropic electron scattering is important for the calculation at low E/N values. Furthermore, the cross section set assuming the isotropic electron scattering is proposed for practical use.

  15. Real-space method for highly parallelizable electronic transport calculations

    NASA Astrophysics Data System (ADS)

    Feldman, Baruch; Seideman, Tamar; Hod, Oded; Kronik, Leeor

    2014-07-01

    We present a real-space method for first-principles nanoscale electronic transport calculations. We use the nonequilibrium Green's function method with density functional theory and implement absorbing boundary conditions (ABCs, also known as complex absorbing potentials, or CAPs) to represent the effects of the semi-infinite leads. In real space, the Kohn-Sham Hamiltonian matrix is highly sparse. As a result, the transport problem parallelizes naturally and can scale favorably with system size, enabling the computation of conductance in relatively large molecular junction models. Our use of ABCs circumvents the demanding task of explicitly calculating the leads' self-energies from surface Green's functions, and is expected to be more accurate than the use of the jellium approximation. In addition, we take advantage of the sparsity in real space to solve efficiently for the Green's function over the entire energy range relevant to low-bias transport. We illustrate the advantages of our method with calculations on several challenging test systems and find good agreement with reference calculation results.

  16. Theoretical study of electronic transport properties of a graphene-silicene bilayer

    SciTech Connect

    Berdiyorov, G. R.; Bahlouli, H.; Peeters, F. M.

    2015-06-14

    Electronic transport properties of a graphene-silicene bilayer system are studied using density-functional theory in combination with the nonequilibrium Green's function formalism. Depending on the energy of the electrons, the transmission can be larger in this system as compared to the sum of the transmissions of separated graphene and silicene monolayers. This effect is related to the increased electron density of states in the bilayer sample. At some energies, the electronic states become localized in one of the layers, resulting in the suppression of the electron transmission. The effect of an applied voltage on the transmission becomes more pronounced in the layered sample as compared to graphene due to the larger variation of the electrostatic potential profile. Our findings will be useful when creating hybrid nanoscale devices where enhanced transport properties will be desirable.

  17. Parameters describing nonequilibrium transport of polycyclic aromatic hydrocarbons through contaminated soil columns: estimability analysis, correlation, and optimization.

    PubMed

    Ngo, Viet V; Michel, Julien; Gujisaite, Valérie; Latifi, Abderrazak; Simonnot, Marie-Odile

    2014-03-01

    reasons behind the optimization problems and indicate the type of experimental information additionally needed for parameter identification. To overcome the parameterization issues of PAH non-equilibrium transport, the experimental design, timescale, and model refinement need further improvement. The conclusions presented in this paper are not limited necessarily to PAHs, but may also be relevant to other organic contaminants with similar leaching behavior. PMID:24522237

  18. Femtosecond optical absorption studies of nonequilibrium electronic processes in high T(c) superconductors

    NASA Technical Reports Server (NTRS)

    Chwalek, J. M.; Uher, C.; Whitaker, J. F.; Mourou, G. A.; Agostinelli, J.

    1990-01-01

    The results are reported of femtosecond optical transient absorption experiments performed on the superconducting compounds YBa2Cu3O(7-x) (x about 0) and Bi2Sr2Ca2Cu3O(10+delta) (delta about 0) and nonsuperconducting YBa2Cu3O(6+y) (y less than 0.4) for sample temperatures ranging from about 7 K to room temperature. Nonequilibrium heating was found to occur on a subpicosecond time scale. A distinct, dramatic increase in the relaxation time was observed for the superconducting samples as the sample temperature was lowered below the critical temperatures of the respective films. Accompanying the increase in relaxation time was an increase in the peak fractional transmissivity change. No such changes were observed for the nonsuperconducting YBCO sample.

  19. Nonlinear thermoelectric transport in single-molecule junctions: the effect of electron-phonon interactions.

    PubMed

    Zimbovskaya, Natalya A

    2016-07-27

    In this paper, we theoretically analyze steady-state thermoelectric transport through a single-molecule junction with a vibrating bridge. The thermally induced charge current in the system is explored using a nonequilibrium Green function formalism. We study the combined effects of Coulomb interactions between charge carriers on the bridge and electron-phonon interactions on the thermocurrent beyond the linear response regime. It is shown that electron-vibron interactions may significantly affect both the magnitude and the direction of the thermocurrent, and vibrational signatures may appear. PMID:27248442

  20. Electron Transport in Water Vapour

    NASA Astrophysics Data System (ADS)

    Kawaguchi, Satoru; Satoh, Kohki; Itoh, Hidenori

    2015-09-01

    Sets of electron collision cross sections for water vapour previously reported are examined by comparing calculated electron swarm parameters with measured parameters. Further, reliable cross section set of water vapour is estimated by the electron swarm method using Monte Carlo simulation to ensure the accuracy of the swarm parameter calculation. The values of an electron drift velocity, a longitudinal diffusion coefficient, and an effective ionisation coefficient calculated from Yousfi and Benabdessadok's set and those calculated from Itikawa and Mason's set do not necessarily agree with measured data. A new cross section set of water vapour, which consists of three kinds of rotational excitation, two kinds of vibrational excitation, three kinds of electron attachment, twenty-six kinds of electronic excitation, and six kinds of ionisation cross sections, and an elastic collision cross section, is estimated, and an anisotropic electron scattering for elastic and rotational excitation collision is considered. The swarm parameters calculated from the estimated cross section set is in good agreement with measured data in a wide range of reduced electric field.

  1. Plasmon-Mediated Electron Transport in Tip-Enhanced Raman Spectroscopic Junctions.

    PubMed

    Pal, Partha Pratim; Jiang, Nan; Sonntag, Matthew D; Chiang, Naihao; Foley, Edward T; Hersam, Mark C; Van Duyne, Richard P; Seideman, Tamar

    2015-11-01

    We combine experiment, theory, and first-principles-based calculations to study the light-induced plasmon-mediated electron transport characteristics of a molecular-scale junction. The experimental data show a nonlinear increase in electronic current perturbation when the focus of a chopped laser beam moves laterally toward the tip-sample junction. To understand this behavior and generalize it, we apply a combined theory of the electronic nonequilibrium formed upon decoherence of an optically triggered plasmon and first-principles transport calculations. Our model illustrates that the current via an adsorbed molecular monolayer increases nonlinearly as more energy is pumped into the junction due to the increasing availability of virtual molecular orbital channels for transport with higher injection energies. Our results thus illustrate light-triggered, plasmon-enhanced tunneling current in the presence of a molecular linker. PMID:26538036

  2. Comparison of solution approaches for the two-domain model of nonequilibrium transport in porous media

    NASA Astrophysics Data System (ADS)

    Gallo, Claudio; Paniconi, Claudio; Gambolati, Giuseppe

    The two-domain concept is widely used in modelling transport in heterogeneous porous media and transport of rate-limited sorbing contaminants. When a first-order kinetic relationship is used to represent the transfer of mass between domains, the model can be expressed as a modified advection-dispersion equation describing general transport coupled to a first-order ordinary differential equation accounting for mass transfer. Different approaches can be used to solve the resulting system, including: simultaneously solving the coupled transport and kinetic equations; discretising and algebraically solving the mass transfer equation and substituting it into the transport equation; solving the mass transfer equation analytically and substituting the integral solution into the transport equation to obtain a single integro-differential equation; and solving the system in Laplace space and back-transforming the solution into the time domain. These four approaches — coupled, algebraic substitution, integro-differential, and finite element Laplace transform (FELT) — are evaluated on the basis of their general features and on their performance in two test cases. The results indicate that the algebraic substitution approach is robust and, on scalar computers, verr efficient. The FELT approach is easily parallelised and achieves good speed-up on supercomputers, but the method is restricted to time-invariant velocity and saturation fields, and is only useful for obtaining the solution at or not too far from the maximum simulation time. The integro-differential method is as efficient as but less robust than the algebraic substitution approach, requiring a small time step size when the mass transfer coefficient is very large. Finally, the coupled approach is robust and flexible, but requires the solution of a system of equations twice as large as the other methods. On balance, the algebraic substitution and, to a lesser extent, the integro-differential methods appear to be the

  3. Effects of electron-phonon interaction on thermal and electrical transport through molecular nano-conductors

    SciTech Connect

    Lü, Jing-Tao; Zhou, Hangbo; Jiang, Jin-Wu; Wang, Jian-Sheng

    2015-05-15

    The topic of this review is the effects of electron-phonon interaction (EPI) on the transport properties of molecular nano-conductors. A nano-conductor connects to two electron leads and two phonon leads, possibly at different temperatures or chemical potentials. The EPI appears only in the nano-conductor. We focus on its effects on charge and energy transport. We introduce three approaches. For weak EPI, we use the nonequilibrium Green’s function method to treat it perturbatively. We derive the expressions for the charge and heat currents. For weak system-lead couplings, we use the quantum master equation approach. In both cases, we use a simple single level model to study the effects of EPI on the system’s thermoelectric transport properties. It is also interesting to look at the effect of currents on the dynamics of the phonon system. For this, we derive a semi-classical generalized Langevin equation to describe the nano-conductor’s atomic dynamics, taking the nonequilibrium electron system, as well as the rest of the atomic degrees of freedom as effective baths. We show simple applications of this approach to the problem of energy transfer between electrons and phonons.

  4. First-principles quantum transport with electron-vibration interactions: A maximally localized Wannier functions approach

    NASA Astrophysics Data System (ADS)

    Kim, Sejoong; Marzari, Nicola

    2013-06-01

    We present a first-principles approach for inelastic quantum transport calculations based on maximally localized Wannier functions. Electronic-structure properties are obtained from density-functional theory in a plane-wave basis, and electron-vibration coupling strengths and vibrational properties are determined with density-functional perturbation theory. Vibration-induced inelastic transport properties are calculated with nonequilibrium Green's function techniques; since these are based on a localized orbital representation we use maximally localized Wannier functions. Our formalism is applied first to investigate inelastic transport in a benzene molecular junction connected to monoatomic carbon chains. In this benchmark system the electron-vibration self-energy is calculated either in the self-consistent Born approximation or by lowest-order perturbation theory. It is observed that upward and downward conductance steps occur, which can be understood using multieigenchannel scattering theory and symmetry conditions. In a second example, where the monoatomic carbon chain electrode is replaced with a (3,3) carbon nanotube, we focus on the nonequilibrium vibration populations driven by the conducting electrons using a semiclassical rate equation and highlight and discuss in detail the appearance of vibrational cooling as a function of bias and the importance of matching the vibrational density of states of the conductor and the leads to minimize joule heating and breakdown.

  5. Transport experiments with Dirac electrons

    NASA Astrophysics Data System (ADS)

    Checkelsky, Joseph George

    This thesis presents transport experiments performed on solid state systems in which the behavior of the charge carriers can be described by the Dirac equation. Unlike the massive carriers in a typical material, in these systems the carriers behave like massless fermions with a photon-like dispersion predicted to greatly modify their spin and charge transport properties. The first system studied is graphene, a crystalline monolayer of carbon arranged in a hexagonal lattice. The band structure calculated from the hexagonal lattice has the form of the massless Dirac Hamiltonian. At the charge neutral Dirac point, we find that application of a magnetic field drives a transition to an insulating state. We also study the thermoelectric properties of graphene and find that the states near the Dirac point have a unique response compared to those at higher charge density. The second system is the 3D topological insulator Bi2Se3, where a Dirac-like dispersion for states on the 2D surface of the insulating 3D crystal arises as a result of the topology of the 3D bands and time reversal symmetry. To access the transport properties of the 2D states, we suppress the remnant bulk conduction channel by chemical doping and electrostatic gating. In bulk crystals we find strong quantum corrections to transport at low temperature when the bulk conduction channel is maximally suppressed. In microscopic crystals we are able better to isolate the surface conduction channel properties. We identify in-gap conducting states that have relatively high mobility compared to the bulk and exhibit weak anti-localization, consistent with predictions for protected 2D surface states with strong spin-orbit coupling.

  6. The Electron Transport Chain: An Interactive Simulation

    ERIC Educational Resources Information Center

    Romero, Chris; Choun, James

    2014-01-01

    This activity provides students an interactive demonstration of the electron transport chain and chemiosmosis during aerobic respiration. Students use simple, everyday objects as hydrogen ions and electrons and play the roles of the various proteins embedded in the inner mitochondrial membrane to show how this specific process in cellular…

  7. A review of reaction rates and thermodynamic and transport properties for the 11-species air model for chemical and thermal nonequilibrium calculations to 30000 K

    NASA Technical Reports Server (NTRS)

    Gupta, Roop N.; Yos, Jerrold M.; Thompson, Richard A.

    1989-01-01

    Reaction rate coefficients and thermodynamic and transport properties are provided for the 11-species air model which can be used for analyzing flows in chemical and thermal nonequilibrium. Such flows will likely occur around currently planned and future hypersonic vehicles. Guidelines for determining the state of the surrounding environment are provided. Approximate and more exact formulas are provided for computing the properties of partially ionized air mixtures in such environments.

  8. Non-equilibrium ionization by a periodic electron beam. I. Synthetic coronal spectra and implications for interpretation of observations

    NASA Astrophysics Data System (ADS)

    Dzifčáková, E.; Dudík, J.; Mackovjak, Š.

    2016-05-01

    Context. Coronal heating is currently thought to proceed via the mechanism of nanoflares, small-scale and possibly recurring heating events that release magnetic energy. Aims: We investigate the effects of a periodic high-energy electron beam on the synthetic spectra of coronal Fe ions. Methods: Initially, the coronal plasma is assumed to be Maxwellian with a temperature of 1 MK. The high-energy beam, described by a κ-distribution, is then switched on every period P for the duration of P/ 2. The periods are on the order of several tens of seconds, similar to exposure times or cadences of space-borne spectrometers. Ionization, recombination, and excitation rates for the respective distributions are used to calculate the resulting non-equilibrium ionization state of Fe and the instantaneous and period-averaged synthetic spectra. Results: Under the presence of the periodic electron beam, the plasma is out of ionization equilibrium at all times. The resulting spectra averaged over one period are almost always multithermal if interpreted in terms of ionization equilibrium for either a Maxwellian or a κ-distribution. Exceptions occur, however; the EM-loci curves appear to have a nearly isothermal crossing-point for some values of κs. The instantaneous spectra show fast changes in intensities of some lines, especially those formed outside of the peak of the respective EM(T) distributions if the ionization equilibrium is assumed. Movies 1-5 are available in electronic form at http://www.aanda.org

  9. Non-equilibrium ionization by a periodic electron beam. I. Synthetic coronal spectra and implications for interpretation of observations

    NASA Astrophysics Data System (ADS)

    Dzifčáková, E.; Dudík, J.; Mackovjak, Š.

    2016-04-01

    Context. Coronal heating is currently thought to proceed via the mechanism of nanoflares, small-scale and possibly recurring heating events that release magnetic energy. Aims: We investigate the effects of a periodic high-energy electron beam on the synthetic spectra of coronal Fe ions. Methods: Initially, the coronal plasma is assumed to be Maxwellian with a temperature of 1 MK. The high-energy beam, described by a κ-distribution, is then switched on every period P for the duration of P/ 2. The periods are on the order of several tens of seconds, similar to exposure times or cadences of space-borne spectrometers. Ionization, recombination, and excitation rates for the respective distributions are used to calculate the resulting non-equilibrium ionization state of Fe and the instantaneous and period-averaged synthetic spectra. Results: Under the presence of the periodic electron beam, the plasma is out of ionization equilibrium at all times. The resulting spectra averaged over one period are almost always multithermal if interpreted in terms of ionization equilibrium for either a Maxwellian or a κ-distribution. Exceptions occur, however; the EM-loci curves appear to have a nearly isothermal crossing-point for some values of κs. The instantaneous spectra show fast changes in intensities of some lines, especially those formed outside of the peak of the respective EM(T) distributions if the ionization equilibrium is assumed. Movies 1-5 are available in electronic form at http://www.aanda.org

  10. Electron transport through single carbon nanotubes

    SciTech Connect

    Schenkel, Thomas; Chai, G.; Heinrich, H.; Chow, L.; Schenkel, T.

    2007-08-01

    We report on the transport of energetic electrons through single, well aligned multi-wall carbon nanotubes (CNT). Embedding of CNTs in a protective carbon fiber coating enables the application of focused ion beam based sample preparation techniques for the non-destructive isolation and alignment of individual tubes. Aligned tubes with lengths of 0.7 to 3 mu m allow transport of 300 keV electrons in a transmission electron microscope through their hollow cores at zero degree incident angles and for a misalignment of up to 1 degree.

  11. Nanoscale heat transport via electrons and phonons by molecular dynamics simulations

    NASA Astrophysics Data System (ADS)

    Lin, Keng-Hua

    Nanoscale heat transport has become a crucial research topic due to the growing importance of nanotechnology for manufacturing, energy conversion, medicine and electronics. Thermal transport properties at the nanoscale are distinct from the macroscopic ones since the sizes of nanoscale features, such as free surfaces and interfaces, are comparable to the wavelengths and mean free paths of the heat carriers (electrons and phonons), and lead to changes in thermal transport properties. Therefore, understanding how the nanoscale features and energy exchange between the heat carriers affect thermal transport characteristics are the goals of this research. Molecular dynamics (MD) is applied in this research to understand the details of nanoscale heat transport. The advantage of MD is that the size effect, anharmonicity, atomistic structure, and non-equilibrium behavior of the system can all be captured since the dynamics of atoms are described explicitly in MD. However, MD neglects the thermal role of electrons and therefore it is unable to describe heat transport in metal or metal-semiconductor systems accurately. To address this limitation of MD, we develop a method to simulate electronic heat transport by implementing electronic degrees of freedom to MD. In this research, nanoscale heat transport in semiconductor, metal, and metal-semiconductor systems is studied. Size effects on phonon thermal transport in SiGe superlattice thin films and nanowires are studied by MD. We find that, opposite to the macroscopic trend, superlattice thin films can achieve lower thermal conductivity than nanowires at small scales due to the change of phonon nature caused by adjusting the superlattice periodic length and specimen length. Effects of size and electron-phonon coupling rate on thermal conductivity and thermal interface resistivity in Al and model metal-semiconductor systems are studied by MD with electronic degrees of freedom. The results show that increasing the specimen

  12. Dynamic sorption of ammonium by sandy soil in fixed bed columns: Evaluation of equilibrium and non-equilibrium transport processes.

    PubMed

    Jellali, S; Diamantopoulos, E; Kallali, H; Bennaceur, S; Anane, M; Jedidi, N

    2010-01-01

    The release of excess nitrogen-containing compounds into groundwater is a major concern in aquifer recharge by the Soil Aquifer Treatment (SAT) process. Ammonium (NH(4)(+)) is one of the most nocive and common nitrogen compounds in wastewaters. In order to assess the risk of wastewater use for aquifer recharge, NH(4)(+)adsorption onto Souhil wadi soil sampled from the SAT pilot plant (Nabeul, Tunisia) was studied using laboratory columns experiments. Several experiments were conducted using aqueous synthetic solutions under different aqueous ammonium concentrations and flow rates. Furthermore, a real wastewater solution was used to test the effect of competitive cations contents on NH(4)(+) adsorption. Afterwards, the Hydrus-1D model was used in inverse mode to simulate the ammonium transport through the Souhil wadi soil. For the synthetic solutions, the adsorbed ammonium amount varied from 1 to 30.7 mg kg(-1) for aqueous ammonium concentrations between 4.9 and 36.4 mg L(-1). The linear isotherm model was found to be the most suitable for describing this adsorption. The flow rate decrease from 45 to 15 mL min(-1) induced an increase in the ammonium adsorption capacity by 49%. Indeed, the lesser the flow rate is, the longer the residence time and the higher the exchange between the aqueous solution and soil matrix. The use of wastewater instead of aqueous synthetic solution decreased about 7 times the Souhil wadi adsorption capacity of ammonium because of its relatively high concentrations of competitive ions such as calcium and magnesium. The use of the Hydrus-1D model showed that the chemical non-equilibrium model was the best to simulate the ammonium transport through the laboratory soil columns. PMID:20034727

  13. Electronic transport across linear defects in graphene

    NASA Astrophysics Data System (ADS)

    L C Pereira, Ana; J Paez, Carlos; B Rodrigues, João Nuno; M R Peres, Nuno

    Graphene is being proposed for a variety of new electronic devices. However, the required high-quality electrical properties are affected by the formation of polycrystalline structures, which are practically unavoidable by the growth methods known so far. As such, the scattering problem of an electron off a grain boundary becomes relevant. We investigate the low-energy electronic transport across grain boundaries in graphene ribbons and in?nite ?akes. Using the recursive Green's-function method, we compute the electronic transmittance across different types of grain boundaries in graphene ribbons and ?akes. We use the charge and current density spatial distributions to enhance our understanding of their electronic transport properties, and ?nd that electronic transport depends both on the grain boundaries' microscopic details and on their orientation. We consider extended linear defects of type 585 and 5757, and also a spatial region where the grain boundary is composed by the superposition of two monolayer domains. In addition, we employ the transfer-matrix formalism to analytically study the electronic transport across a class of zigzag grain boundaries with periodicity 3. We ?nd that these grain boundaries give rise to intervalley scattering.

  14. Non-equilibrium transport through a model quantum dot: Hartree-Fock approximation and beyond

    NASA Astrophysics Data System (ADS)

    Schiegg, Christian; Dzierzawa, Michael; Eckern, Ulrich

    2015-08-01

    The finite-temperature transport properties of the spinless interacting fermion model coupled to non-interacting leads are investigated. Employing the unrestricted time-dependent Hartree-Fock (HF) approximation, the transmission probability and the nonlinear I-V characteristics are calculated, and compared with available analytical results and with numerical data obtained from a Hubbard-Stratonovich decoupling of the interaction. In the weak interaction regime, the HF approximation reproduces the gross features of the exact I-V characteristics but fails to account for subtle properties like the particular power law for the reflected current in the interacting resonant level model.

  15. Mapping Nonequilibrium onto Equilibrium: The Macroscopic Fluctuations of Simple Transport Models

    NASA Astrophysics Data System (ADS)

    Tailleur, Julien; Kurchan, Jorge; Lecomte, Vivien

    2007-10-01

    We study a simple transport model driven out of equilibrium by reservoirs at the boundaries, corresponding to the hydrodynamic limit of the symmetric simple exclusion process. We show that a nonlocal transformation of densities and currents maps the large deviations of the model into those of an open, isolated chain satisfying detailed balance, where rare fluctuations are the time reversals of relaxations. We argue that the existence of such a mapping is the immediate reason why it is possible for this model to obtain an explicit solution for the large-deviation function of densities through elementary changes of variables. This approach can be generalized to the other models previously treated with the macroscopic fluctuation theory.

  16. Modulation of the electron transport properties in graphene nanoribbons doped with BN chains

    SciTech Connect

    Liu, Wu; Zhang, Kaiwang Zhong, JianXin; Wang, Ru-Zhi; Liu, Li-Min

    2014-06-15

    Using density-functional theory and the non-equilibrium Green's function method, the electron transport properties of zigzag graphene nanoribbons (ZGNRs) doped with BN chains are studied by systematically calculating the energy band structure, density of states and the transmission spectra for the systems. The BN chains destroyed the electronic transport properties of the ZGNRs, and an energy gap appeared for the ZGNRs, and displayed variations from a metal to a wide-gap semiconductor. With an increase in the number of BN chains, the band gap increased gradually in the band structure and the transmission coefficient decreased near the Fermi surface. Additionally, the doping position had a significant effect on the electronic properties of the ZGNRs.

  17. Model Comparison for Electron Thermal Transport

    NASA Astrophysics Data System (ADS)

    Moses, Gregory; Chenhall, Jeffrey; Cao, Duc; Delettrez, Jacques

    2015-11-01

    Four electron thermal transport models are compared for their ability to accurately and efficiently model non-local behavior in ICF simulations. Goncharov's transport model has accurately predicted shock timing in implosion simulations but is computationally slow and limited to 1D. The iSNB (implicit Schurtz Nicolai Busquet electron thermal transport method of Cao et al. uses multigroup diffusion to speed up the calculation. Chenhall has expanded upon the iSNB diffusion model to a higher order simplified P3 approximation and a Monte Carlo transport model, to bridge the gap between the iSNB and Goncharov models while maintaining computational efficiency. Comparisons of the above models for several test problems will be presented. This work was supported by Sandia National Laboratory - Albuquerque and the University of Rochester Laboratory for Laser Energetics.

  18. Electronic and transport properties of PSi@MoS2 nanocables.

    PubMed

    Sun, Cuicui; Zhang, Guiling; Shang, Yan; Yang, Zhao-Di; Sun, Xiaojun

    2016-02-14

    Electronic structures and transport properties of prototype MoS2 nanotube (15, 0) nanocables, including undoped PSi@MoS2 and B- and P-doped PSi@MoS2 (where PSi refers to polysilane), are investigated using the density functional theory (DFT) and the non-equilibrium Green's function (NEGF) methods. It is found that transport properties of two-probe systems by sandwiching finite long nanocables between two Au electrodes are basically in agreement with the electronic structures of their corresponding infinitely long systems. Encapsulating undoped and doped PSi nanowires inside the MoS2 nanotubes could not significantly affect the electronic and transport properties. B-doping and P-doping upon PSi play different roles in the electronic and transport properties. B-doping may exert constructive and destructive effects on electron transport depending on its position and applied bias direction, while P-doping displays a negligible effect. In addition, we found that bi-doping by two adjacent B atoms could slightly enhance the conductivity. These results could offer some clues for conducting experiments to achieve nanoelectronic devices with intrinsic transport properties of MoS2 nanotubes. PMID:26648018

  19. A non-equilibrium model for soil heating and moisture transport during extreme surface heating

    NASA Astrophysics Data System (ADS)

    Massman, William

    2016-04-01

    The increasing use of prescribed fire by land managers and increasing likelihood of wildfires due to climate change requires an improved modeling capability of extreme heating of soils during fires. This study describes a new model of soil evaporation and transport of heat, soil moisture, and water vapor, for use during fires. The model is based on conservation equations of energy and mass and its performance is evaluated against dynamic soil temperature and moisture observations obtained during laboratory experiments on soil samples exposed to surface heat fluxes ranging between 10,000 and 50,000 Wm2. In general, the model simulates the observed temperature dynamics quite well, but is less precise (but still good) at capturing the moisture dynamics. The model emulates the observed increase in soil moisture ahead of the drying front and the hiatus in the soil temperature rise during the strongly evaporative stage of drying. It also captures the observed rapid evaporation of soil moisture that occurs at relatively low temperatures (50-90 C), and can provide quite accurate predictions of the total amount of soil moisture evaporated during the laboratory experiments. Overall, this new model provides a much more physically realistic simulation over all previous models developed for the same purpose.

  20. NEQAIR96,Nonequilibrium and Equilibrium Radiative Transport and Spectra Program: User's Manual

    NASA Technical Reports Server (NTRS)

    Whiting, Ellis E.; Park, Chul; Liu, Yen; Arnold, James O.; Paterson, John A.

    1996-01-01

    This document is the User's Manual for a new version of the NEQAIR computer program, NEQAIR96. The program is a line-by-line and a line-of-sight code. It calculates the emission and absorption spectra for atomic and diatomic molecules and the transport of radiation through a nonuniform gas mixture to a surface. The program has been rewritten to make it easy to use, run faster, and include many run-time options that tailor a calculation to the user's requirements. The accuracy and capability have also been improved by including the rotational Hamiltonian matrix formalism for calculating rotational energy levels and Hoenl-London factors for dipole and spin-allowed singlet, doublet, triplet, and quartet transitions. Three sample cases are also included to help the user become familiar with the steps taken to produce a spectrum. A new user interface is included that uses check location, to select run-time options and to enter selected run data, making NEQAIR96 easier to use than the older versions of the code. The ease of its use and the speed of its algorithms make NEQAIR96 a valuable educational code as well as a practical spectroscopic prediction and diagnostic code.

  1. Filamentous bacteria transport electrons over centimetre distances.

    PubMed

    Pfeffer, Christian; Larsen, Steffen; Song, Jie; Dong, Mingdong; Besenbacher, Flemming; Meyer, Rikke Louise; Kjeldsen, Kasper Urup; Schreiber, Lars; Gorby, Yuri A; El-Naggar, Mohamed Y; Leung, Kar Man; Schramm, Andreas; Risgaard-Petersen, Nils; Nielsen, Lars Peter

    2012-11-01

    Oxygen consumption in marine sediments is often coupled to the oxidation of sulphide generated by degradation of organic matter in deeper, oxygen-free layers. Geochemical observations have shown that this coupling can be mediated by electric currents carried by unidentified electron transporters across centimetre-wide zones. Here we present evidence that the native conductors are long, filamentous bacteria. They abounded in sediment zones with electric currents and along their length they contained strings with distinct properties in accordance with a function as electron transporters. Living, electrical cables add a new dimension to the understanding of interactions in nature and may find use in technology development. PMID:23103872

  2. Electron transport property of cobalt-centered porphyrin-armchair graphene nanoribbon (AGNR) junction

    SciTech Connect

    Mondal, Rajkumar; Sarkar, Utpal

    2015-06-24

    We have investigated the electron transport properties of Cobalt-centered (Co-centered) porphyrin molecule using the density functional theory and non-equilibrium greens function method. Here we have reported transmission coefficient as well as current voltage characteristics of Co-centered porphyrine molecule connected between armchair graphene nanoribbons. It has been found that at low bias region i.e., 0 V to 0.3 V it does not contribute any current. Gradual increase of bias voltage results different order of magnitude of current in different bias region.

  3. Energy deposition and non-equilibrium infared radiation of energetic auroral electrons

    NASA Astrophysics Data System (ADS)

    Wu, Yadong; Gao, Bo; Zhu, Guangsheng; Li, Ziguang

    2016-07-01

    Infrared radiation caused by energetic auroral electrons plays an important role in the thermospheric hear budget, and may be seen as background by infrared surveillance sensors. The auroral electron deposition leads to the ionization, excitation, and dissociation of neutral species(N2,O2,and O), and initiates a series of chemical reaction in the upper atmosphere, finally causes the optical emission of infared excited emitters. In this study, the whole progress from the initial auroral electrons energy deposition to the final infrared emissions has been modeled, which including space plasma, atmospheric physical chemistry, and radiative transfer. The initial atmosphere parameters before auroral disturbing are given by MSIS00 model. The primary electron flux at the top of atmosphere is given by a statistical fitting with the sum of three distribution terms, a power law, a Maxwellian and a Guassian. A semi-emprical model is used in the calculation of energy depositon of single primary electron. The total integral ion pairs production rate is obtained after combining with the initial primary electron flux. The production rate and flux of secondary electrons are modeled with a continuous slow down approximation, using different excitation, ionization, dissociation cross sections of N2, O2, and O to electrons. The photochemical reactions with auroral disturbance is analysed, and its calculation model is established. A "three-step" calculation method is created to obtain number densities of eleven species in the hight between 90-160 km, which containing N2+, O2+, O+, O2+(a4Π), O+(2D), O+(2P), N2(A3Σ), N(2D), N(4S), NO+, and N+. Number densities of different vibraional levels of NO and NO+ are got with steady state assumption, considering 1-12 vibrational levels of NO and 1-14 vibrational levels of NO+. The infared emissions and the spectral lines of the two radiating bodies are calculated with a fuzzy model of spectral band.

  4. NEQAIRv14.0 Release Notes: Nonequilibrium and Equilibrium Radiative Transport Spectra Program

    NASA Technical Reports Server (NTRS)

    Brandis, Aaron Michael; Cruden, Brett A.

    2014-01-01

    NEQAIR v14.0 is the first parallelized version of NEQAIR. Starting from the last version of the code that went through the internal software release process at NASA Ames (NEQAIR 2008), there have been significant updates to the physics in the code and the computational efficiency. NEQAIR v14.0 supersedes NEQAIR v13.2, v13.1 and the suite of NEQAIR2009 versions. These updates have predominantly been performed by Brett Cruden and Aaron Brandis from ERC Inc at NASA Ames Research Center in 2013 and 2014. A new naming convention is being adopted with this current release. The current and future versions of the code will be named NEQAIR vY.X. The Y will refer to a major release increment. Minor revisions and update releases will involve incrementing X. This is to keep NEQAIR more in line with common software release practices. NEQAIR v14.0 is a standalone software tool for line-by-line spectral computation of radiative intensities and/or radiative heat flux, with one-dimensional transport of radiation. In order to accomplish this, NEQAIR v14.0, as in previous versions, requires the specification of distances (in cm), temperatures (in K) and number densities (in parts/cc) of constituent species along lines of sight. Therefore, it is assumed that flow quantities have been extracted from flow fields computed using other tools, such as CFD codes like DPLR or LAURA, and that lines of sight have been constructed and written out in the format required by NEQAIR v14.0. There are two principal modes for running NEQAIR v14.0. In the first mode NEQAIR v14.0 is used as a tool for creating synthetic spectra of any desired resolution (including convolution with a specified instrument/slit function). The first mode is typically exercised in simulating/interpreting spectroscopic measurements of different sources (e.g. shock tube data, plasma torches, etc.). In the second mode, NEQAIR v14.0 is used as a radiative heat flux prediction tool for flight projects. Correspondingly, NEQAIR has

  5. Defect engineering of the electronic transport through cuprous oxide interlayers

    NASA Astrophysics Data System (ADS)

    Fadlallah, Mohamed M.; Eckern, Ulrich; Schwingenschlögl, Udo

    2016-06-01

    The electronic transport through Au–(Cu2O)n–Au junctions is investigated using first-principles calculations and the nonequilibrium Green’s function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu2O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work.

  6. Defect engineering of the electronic transport through cuprous oxide interlayers

    PubMed Central

    Fadlallah, Mohamed M.; Eckern, Ulrich; Schwingenschlögl, Udo

    2016-01-01

    The electronic transport through Au–(Cu2O)n–Au junctions is investigated using first-principles calculations and the nonequilibrium Green’s function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu2O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work. PMID:27256905

  7. Defect engineering of the electronic transport through cuprous oxide interlayers.

    PubMed

    Fadlallah, Mohamed M; Eckern, Ulrich; Schwingenschlögl, Udo

    2016-01-01

    The electronic transport through Au-(Cu2O)n-Au junctions is investigated using first-principles calculations and the nonequilibrium Green's function method. The effect of varying the thickness (i.e., n) is studied as well as that of point defects and anion substitution. For all Cu2O thicknesses the conductance is more enhanced by bulk-like (in contrast to near-interface) defects, with the exception of O vacancies and Cl substitutional defects. A similar transmission behavior results from Cu deficiency and N substitution, as well as from Cl substitution and N interstitials for thick Cu2O junctions. In agreement with recent experimental observations, it is found that N and Cl doping enhances the conductance. A Frenkel defect, i.e., a superposition of an O interstitial and O substitutional defect, leads to a remarkably high conductance. From the analysis of the defect formation energies, Cu vacancies are found to be particularly stable, in agreement with earlier experimental and theoretical work. PMID:27256905

  8. Stark broadening for diagnostics of the electron density in non-equilibrium plasma utilizing isotope hydrogen alpha lines

    SciTech Connect

    Yang, Lin; Tan, Xiaohua; Wan, Xiang; Chen, Lei; Jin, Dazhi; Qian, Muyang; Li, Gongping

    2014-04-28

    Two Stark broadening parameters including FWHM (full width at half maximum) and FWHA (full width at half area) of isotope hydrogen alpha lines are simultaneously introduced to determine the electron density of a pulsed vacuum arc jet. To estimate the gas temperature, the rotational temperature of the C{sub 2} Swan system is fit to 2500 ± 100 K. A modified Boltzmann-plot method with b{sub i}-factor is introduced to determine the modified electron temperature. The comparison between results of atomic and ionic lines indicates the jet is in partial local thermodynamic equilibrium and the electron temperature is close to 13 000 ± 400 K. Based on the computational results of Gig-Card calculation, a simple and precise interpolation algorithm for the discrete-points tables can be constructed to obtain the traditional n{sub e}-T{sub e} diagnostic maps of two Stark broadening parameters. The results from FWHA formula by the direct use of FWHM = FWHA and these from the diagnostic map are different. It can be attributed to the imprecise FWHA formula form and the deviation between FWHM and FWHA. The variation of the reduced mass pair due to the non-equilibrium effect contributes to the difference of the results derived from two hydrogen isotope alpha lines. Based on the Stark broadening analysis in this work, a corrected method is set up to determine n{sub e} of (1.10 ± 0.08) × 10{sup 21} m{sup −3}, the reference reduced mass μ{sub 0} pair of (3.30 ± 0.82 and 1.65 ± 0.41), and the ion kinetic temperature of 7900 ± 1800 K.

  9. Modeling the Charge Transport in Graphene Nano Ribbon Interfaces for Nano Scale Electronic Devices

    NASA Astrophysics Data System (ADS)

    Kumar, Ravinder; Engles, Derick

    2015-05-01

    In this research work we have modeled, simulated and compared the electronic charge transport for Metal-Semiconductor-Metal interfaces of Graphene Nano Ribbons (GNR) with different geometries using First-Principle calculations and Non-Equilibrium Green's Function (NEGF) method. We modeled junctions of Armchair GNR strip sandwiched between two Zigzag strips with (Z-A-Z) and Zigzag GNR strip sandwiched between two Armchair strips with (A-Z-A) using semi-empirical Extended Huckle Theory (EHT) within the framework of Non-Equilibrium Green Function (NEGF). I-V characteristics of the interfaces were visualized for various transport parameters. The distinct changes in conductance and I-V curves reported as the Width across layers, Channel length (Central part) was varied at different bias voltages from -1V to 1 V with steps of 0.25 V. From the simulated results we observed that the conductance through A-Z-A graphene junction is in the range of 10-13 Siemens whereas the conductance through Z-A-Z graphene junction is in the range of 10-5 Siemens. These suggested conductance controlled mechanisms for the charge transport in the graphene interfaces with different geometries is important for the design of graphene based nano scale electronic devices like Graphene FETs, Sensors.

  10. Nonequilibrium Pump–Probe Photoexcitation as a Tool for Analyzing Unoccupied Equilibrium States of Correlated Electrons

    NASA Astrophysics Data System (ADS)

    Yamaji, Youhei; Imada, Masatoshi

    2016-09-01

    Relaxation of electrons in a Hubbard ring coupled to a dissipative bosonic bath is studied to simulate the pump-probe photoemission measurement. From this insight, we propose an experimental method of eliciting the unoccupied part of single-particle spectra at the equilibrium of doped Mott insulators. We reveal first that the effective temperatures of distribution functions and electronic spectra are different during the relaxation, which makes the frequently employed thermalization picture inappropriate. Contrary to the conventional analysis, we show that the unoccupied spectra at equilibrium can be detected as the states that relax faster.

  11. Nonequilibrium Pump–Probe Photoexcitation as a Tool for Analyzing Unoccupied Equilibrium States of Correlated Electrons

    NASA Astrophysics Data System (ADS)

    Yamaji, Youhei; Imada, Masatoshi

    2016-09-01

    Relaxation of electrons in a Hubbard model coupled to a dissipative bosonic bath is studied to simulate the pump-probe photoemission measurement. From this insight, we propose an experimental method of eliciting unoccupied part of the single-particle spectra at the equilibrium of doped-Mott insulators. We reveal first that effective temperatures of distribution functions and electronic spectra are different during the relaxation, which makes the frequently employed thermalization picture inappropriate. Contrary to the conventional analysis, we show that the unoccupied spectra at equilibrium can be detected as the states that relax faster.

  12. Electronic transport through nanotube contacts and devices

    NASA Astrophysics Data System (ADS)

    Buia, Calin Ioan

    2003-10-01

    Carbon nanotubes are materials with amazing mechanical and electronic properties, which makes them suitable for building nanoscale electronic devices and circuits. However, their electronic transport properties are not yet fully understood. In this study we aim to investigate the electronic transport through nanotube/nanotube contacts. Our calculations are based on Land auer-Buttiker formalism. The transmission function is computed using a Green's functions technique and a tight-binding hamiltonian. Two types of geometries are considered: parallel contact and concentric contact. Additionally we analyze the behavior of a nanotube Y-junction. We find that out of all the properties of individual nanotubes, chirality and symmetry have the most important effect on the electronic transport. As a rule, armchair/armchair and metallic zigzag/zigzag contacts show the best conduction. This is explained by the perfect in-registry atomic arrangement they can provide. The contact length and the local arrangement of the atoms in the contact area are factors that further influence the conductance. We found that in optimal conditions (i.e. in-registry atomic arrangement), a contact length of ˜10 nm is enough to achieve the same conductance as a perfect nanotube. Beyond that the conductance is modulated by quantum interference effects, due to the formation of a resonant cavity in the contact area. For concentric contacts, the states between which the electron hops when passing from one tube to the other must have compatible rotational symmetries, otherwise, the corresponding conduction channel will be suppressed. This results can be used to predict the electronic transport through various setups, including nanotube bundles and multiwall nanotubes.

  13. Electronic and spin transport properties of graphene nanoribbon mediated by metal adatoms: a study by the QUAMBO-NEGF approach

    SciTech Connect

    Zhang, G. P.; Liu, Xiaojie; Wang, C. Z.; Yao, Y. X.; Zhang, Jian; Ho, K. M.

    2013-02-12

    Structural and electronic properties, including deformation, magnetic moment, Mulliken population, bond order, as well as electronic transport properties, of zigzag graphene nanoribbon (ZGNR) with Co adatoms on hollow sites are investigated by quasi-atomic minimal basis orbits (QUAMBOs), a first-principles tight binding (TB) scheme based on density functional theory (DFT), combined with a non-equilibrium Green's function. For electronic transport, below the Fermi level the transmission is strongly suppressed and spin dependent as a result of magnetism by Co adatom adsorption, while above the Fermi level the transmission is slightly distorted and spin independent. Due to the local environment dependence of QUAMBOs–TB parameters, we construct QUAMBOs–TB parameters of ZGNR leads and ZGNR with Co adatoms on hollow center sites by a divide-and-conquer approach, and accurately reproduce the electronic transmission behavior. Our QUAMBO–NEGF method is a new and promising way of examining electronic transport in large-scale systems.

  14. Nonequilibrium theory of a hot-electron bolometer with normal metal-insulator-superconductor tunnel junction

    SciTech Connect

    Golubev, Dmitri; Kuzmin, Leonid

    2001-06-01

    The operation of the hot-electron bolometer with normal metal-insulator-superconductor (NIS) tunnel junction as a temperature sensor is analyzed theoretically. The responsivity and the noise equivalent power (NEP) of the bolometer are obtained numerically for typical experimental parameters. Relatively simple approximate analytical expressions for these values are derived. The time constant of the device is also found. We demonstrate that the effect of the electron cooling by the NIS junction, which serves as a thermometer, can improve the sensitivity. This effect is also useful in the presence of the finite background power load. We discuss the effect of the correlation of the shot noise and the heat flow noise in the NIS junction. {copyright} 2001 American Institute of Physics.

  15. Screening and sheath formation in a nonequilibrium mixed Cairns-Tsallis electron distribution

    NASA Astrophysics Data System (ADS)

    Bouzit, Omar; Gougam, Leila Ait; Tribeche, Mouloud

    2015-05-01

    The effects of electron nonextensivity for a given nonthermality state, on Debye shielding and electrostatic sheath formation are examined. A physically meaningful Cairns-Tsallis distribution is outlined and a generalized expression for the Debye screening length λD q , α is obtained. It is shown that an increase of the entropic index q causes λD q , α to decrease whatever the amount of plasma nonthermality α. In addition, smaller pertinent values of q along with relatively higher values of α provide larger values of λD q , α . The shielded electrostatic potential falls off as a function of distance more slowly as α increases, a result somewhat analogous to the dynamical shielding decrease (albeit in a different context) of a free charge as it begins to move. Moreover, smaller pertinent values of q along with relatively higher values of α are found to involve higher ion drift speed v i 0 for proper sheath formation. As α increases, the sheath electrostatic potential-gradient d Ψ s / d ξ becomes abruptly steep slowing down the energetic electrons leakage to the wall. Moreover, the sheath thickness broadens as the electron nonthermality strengthens.

  16. Probe measurements of the electron distribution function in a nonequilibrium plasma

    SciTech Connect

    Mustafaev, A.S.; Mezentsev, A.P.; Simonov, V.Y.; Kaplan, V.B.; Martsinovskii, A.M.

    1984-11-01

    The probe characteristics and their second derivatives with respect to the potential are recorded in a hot-cathode inert-gas (He, Ne, Ar) arc discharge plasma for pressures 0.05--3 torr and discharge currents i = 0.02--2 A. An isotropic ''swarm'' of fast electrons was observed at distances delectron distribution; the swarm was accelerated by the barrier at the cathode and there were no inelastic collisions. The influence of the fast electrons on the form of the probe characteristic must be analyzed in order to interpret the probe measurements under these conditions. The conventional methods for analyzing the probe characteristics do not apply, but it is shown that information about the plasma parameters can be obtained by modulating the probe current for plasmas with a highly nonmaxwellian energy distribution F(epsilon). The probe characteristics calculated from the measured distribution F(epsilon) agree with the measured results.

  17. Screening and sheath formation in a nonequilibrium mixed Cairns-Tsallis electron distribution

    SciTech Connect

    Bouzit, Omar; Gougam, Leila Ait; Tribeche, Mouloud

    2015-05-15

    The effects of electron nonextensivity for a given nonthermality state, on Debye shielding and electrostatic sheath formation are examined. A physically meaningful Cairns-Tsallis distribution is outlined and a generalized expression for the Debye screening length λ{sub D}{sup q,α} is obtained. It is shown that an increase of the entropic index q causes λ{sub D}{sup q,α} to decrease whatever the amount of plasma nonthermality α. In addition, smaller pertinent values of q along with relatively higher values of α provide larger values of λ{sub D}{sup q,α}. The shielded electrostatic potential falls off as a function of distance more slowly as α increases, a result somewhat analogous to the dynamical shielding decrease (albeit in a different context) of a free charge as it begins to move. Moreover, smaller pertinent values of q along with relatively higher values of α are found to involve higher ion drift speed v{sub i0} for proper sheath formation. As α increases, the sheath electrostatic potential-gradient dΨ{sub s}/dξ becomes abruptly steep slowing down the energetic electrons leakage to the wall. Moreover, the sheath thickness broadens as the electron nonthermality strengthens.

  18. Visualizing non-equilibrium lithiation of spinel oxide via in situ transmission electron microscopy

    DOE PAGESBeta

    He, Kai; Zhang, Sen; Li, Jing; Yu, Xiqian; Meng, Qingping; Zhu, Yizhou; Hu, Enyuan; Sun, Ke; Yun, Hongseok; Yang, Xiao -Qing; et al

    2016-05-09

    In this study, spinel transition metal oxides are an important class of materials that are being considered as electrodes for lithium-ion batteries, due to their low cost and high theoretical capacity. The lithiation of these compounds is known to undergo a two-step reaction, whereby intercalation and conversion occur in a sequential fashion. These two reactions are known to have distinct reaction dynamics, but it is unclear how the kinetics of these processes affect the overall electrochemical response. Here, we explore the lithiation of nanosized magnetite (Fe3O4) by employing a new strain-sensitive, bright-field scanning transmission electron microscopy approach.

  19. Ground state cooling of a nanomechanical resonator using electron transport in hybrid systems

    NASA Astrophysics Data System (ADS)

    Rastelli, Gianluca; Stadler, Pascal; Belzig, Wolfgang

    A still open challenge in nanoelectromechanical systems is the achievement of the quantum regime via active cooling and using electron transport. I will discuss active ground state cooling in a bottom-up device, viz. a carbon nanotube quantum dot suspended between two electric nano-contacts, and for two different coherent transport regimes: (i) spin-polarized current between two ferromagnets and (ii) sub-gap Andreev current between a superconductor and a normal metal. I will show that efficient ground state cooling of the resonator can be achieved for realistic parameters of the system and varying the transport parameters, e.g. gate voltage, magnetic field, etc. Finally I will discuss the signatures in the current-voltage characteristics of the non-equilibrium state of the nanoresonator. Zukunftskolleg of the University of Konstanz; DFG through SFB 767 and BE 3803/5.

  20. Transport coefficients for electrons in Hg vapor

    NASA Astrophysics Data System (ADS)

    Dujko, Sasa; White, Ron; Petrovic, Zoran

    2012-06-01

    Transport coefficients and distribution functions are calculated for electrons in Hg vapor under swarm conditions using a multi term theory for solving the Boltzmann equation, over a range of E/N values and temperatures relevant to lamp discharges. It is shown that for higher E/N the electron distribution is non-thermal for all Hg vapor temperatures considered, and that the speed distribution function significantly deviates from a Maxwellian under these conditions. Our work has been motivated, in part, by recent suggestions that highly accurate data for transport coefficients required as input in fluid models of Hg vapor lamp discharges may significantly improve the existing models. Current models of such lamps require a knowledge of the plasma electrical conductivity, which can be calculated from the cross sections for electron scattering in Hg vapor and mobility coefficients presented in this work. The effect of metastable atoms on the swarm parameters is also discussed. The influence of a magnetic field on electron transport coefficients in Hg vapor is investigated over a range of B/N values and angles between the fields.

  1. Regulation of Photosynthetic Electron Transport and Photoinhibition

    PubMed Central

    Roach, Thomas; Krieger-Liszkay, Anja Krieger

    2014-01-01

    Photosynthetic organisms and isolated photosystems are of interest for technical applications. In nature, photosynthetic electron transport has to work efficiently in contrasting environments such as shade and full sunlight at noon. Photosynthetic electron transport is regulated on many levels, starting with the energy transfer processes in antenna and ending with how reducing power is ultimately partitioned. This review starts by explaining how light energy can be dissipated or distributed by the various mechanisms of non-photochemical quenching, including thermal dissipation and state transitions, and how these processes influence photoinhibition of photosystem II (PSII). Furthermore, we will highlight the importance of the various alternative electron transport pathways, including the use of oxygen as the terminal electron acceptor and cyclic flow around photosystem I (PSI), the latter which seem particularly relevant to preventing photoinhibition of photosystem I. The control of excitation pressure in combination with the partitioning of reducing power influences the light-dependent formation of reactive oxygen species in PSII and in PSI, which may be a very important consideration to any artificial photosynthetic system or technical device using photosynthetic organisms. PMID:24678670

  2. The role of nonequilibrium charge in generation of the thermopower in extrinsic semiconductors

    SciTech Connect

    Konin, A.

    2011-05-15

    A theory of the thermopower is developed with consideration for the nonequilibrium charge produced in a p-type semiconductor and metal contacts. It is shown that the thermopower is generated due to redistribution of the nonequilibrium charge between the metal contacts and semiconductor via transport of nonequilibrium electrons from the metal to the semiconductor through one of the surfaces and from the semiconductor to the metal through the other surface. In a p-type semiconductor sample with thickness smaller than the diffusion length, at certain surface parameters, the thermopower nonlinearly depends on the temperature difference.

  3. Electron ripple injection concept for transport control

    SciTech Connect

    Choe, W.; Ono, M.; Hwang, Y.S.

    1992-01-01

    Recent experiments in many devices have provided firm evidence that the edge radial electric field profile differs between L- and H-modes, and that these fields can greatly modify transport in tokamak plasmas. A nonintrusive method for inducing radial electric field based on electron ripple injection is being developed by the CDX-U group. This technique utilizes a pair of special coils to create a local magnetic field ripple to trap the electrons at the edge of the plasma. The trapped electrons then drift into the plasma due to the [del]B drift. An ECH power is applied to accelerate electrons to sufficient perpendicular energy to penetrate into the plasma. Application of ECH power to the trapped electrons should provide the desired 20 A of electron current with electrons of a few keV of energy and v[perpendicular]/v[parallel] [much gt] 1. A controlled experiment to investigate the physics of ECH aided ripple injection has been designed on CDX-U. With the set of ripple coils designed for CDX-U, a ripple fraction of [delta] ([double bond] [del]B/B[sub av]) [approximately] 5% is attainable. At this ripple fraction, electrons are trapped if v[perpendicular]/v[parallel] [much gt] 1> (2[delta])[sup [minus][1/2

  4. Transport Properties of Electronically Excited N{sub 2}/N and O{sub 2}/O Mixtures

    SciTech Connect

    Istomin, V. A.; Kustova, E. V.; Puzyreva, L. A.

    2011-05-20

    Chemically non-equilibrium neutral gas mixture flows of N{sub 2}/N and O{sub 2}/O with electronic excitation are studied. The one-temperature model of transport properties taking into account electronic states of both molecules and atoms is developed. The generalized Chapman-Enskog method is applied to derive the closed set of governing equations and to evaluate the transport terms. The transport coefficients of thermal conductivity, diffusion and thermal diffusion, shear and bulk viscosity, as well as the Prandtl number are calculated in the temperature range 500-50000 K for various mixture compositions. Contribution of the electronic degrees of freedom to the transport properties is found to be important, especially for atomic species.

  5. Electronic transport in organometallic perovskite CH3NH3PbI3: The role of organic cation orientations

    NASA Astrophysics Data System (ADS)

    Berdiyorov, G. R.; El-Mellouhi, F.; Madjet, M. E.; Alharbi, F. H.; Rashkeev, S. N.

    2016-02-01

    Density functional theory in combination with the nonequilibrium Green's function formalism is used to study the electronic transport properties of methylammonium lead-iodide perovskite CH3NH3PbI3. Electronic transport in homogeneous ferroelectric and antiferroelectric phases, both of which do not contain any charged domain walls, is quite similar. The presence of charged domain wall drastically (by about an order of magnitude) enhances the electronic transport in the lateral direction. The increase of the transmission originates from the smaller variation of the electrostatic potential profile along the charged domain walls. This fact may provide a tool for tuning transport properties of such hybrid materials by manipulating molecular cations having dipole moment.

  6. Composition-dependent electron transport in CdS(x)Se(1-x) nanobelts: a THz spectroscopy study.

    PubMed

    Liu, Hongwei; Lu, Junpeng; Tang, Sing Hai; Sow, Chorng Haur; Zhang, Xinhai

    2014-02-01

    We present a study on the composition-dependent electron transport in ternary CdS(x)Se(1-x) nanobelts at equilibrium and nonequilibrium conditions via THz spectroscopy. The measured spectra are analyzed using a Drude-Smith model combined with a harmonic oscillator. The physical origin of parameters in the Drude-Smith model is studied in detail. Under equilibrium conditions, the surface depletion region is the dominant factor to free-carrier backscattering. However, under nonequilibrium conditions, the influence of the surface depletion region is masked by the high bulk concentration and the free carriers are mainly localized by composition disorder. The contributions from different mechanisms to the carrier mobility are also explored. In equilibrium, alloy scattering is the most vital scattering mechanism for nanobelts with x=0.25→0.9 since composition disorder is significant in this range. On the other hand, the effect of electron-phonon interaction increases under photoexcitation. PMID:24487867

  7. Single-molecule junctions beyond electronic transport

    NASA Astrophysics Data System (ADS)

    Aradhya, Sriharsha V.; Venkataraman, Latha

    2013-06-01

    The idea of using individual molecules as active electronic components provided the impetus to develop a variety of experimental platforms to probe their electronic transport properties. Among these, single-molecule junctions in a metal-molecule-metal motif have contributed significantly to our fundamental understanding of the principles required to realize molecular-scale electronic components from resistive wires to reversible switches. The success of these techniques and the growing interest of other disciplines in single-molecule-level characterization are prompting new approaches to investigate metal-molecule-metal junctions with multiple probes. Going beyond electronic transport characterization, these new studies are highlighting both the fundamental and applied aspects of mechanical, optical and thermoelectric properties at the atomic and molecular scales. Furthermore, experimental demonstrations of quantum interference and manipulation of electronic and nuclear spins in single-molecule circuits are heralding new device concepts with no classical analogues. In this Review, we present the emerging methods being used to interrogate multiple properties in single molecule-based devices, detail how these measurements have advanced our understanding of the structure-function relationships in molecular junctions, and discuss the potential for future research and applications.

  8. Self-consistent electron transport in tokamaks

    SciTech Connect

    Gatto, R.; Chavdarovski, I.

    2007-09-15

    Electron particle, momentum, and energy fluxes in axisymmetric toroidal devices are derived from a version of the action-angle collision operator that includes both diffusion and drag in action-space [D. A. Hitchcock, R. D. Hazeltine, and S. M. Mahajan, Phys. Fluids 26, 2603 (1983); H. E. Mynick, J. Plasma Phys. 39, 303 (1988)]. A general result of the theory is that any contribution to transport originating directly from the toroidal frequency of the particle motion is constrained to be zero when the electron temperature is equal to the ion temperature. In particular, this constraint applies to those components of the particle and energy fluxes that are proportional to the magnetic shear, independent of the underlying turbulence and of whether the particles are trapped or untrapped. All the total fluxes describing collisionless transport of passing electrons in steady-state magnetic turbulence contain contributions proportional to the conventional thermodynamic drives, which are always outward, and contributions proportional to the magnetic shear, which have both magnitude and sign dependent on the ion-electron temperature ratio. The turbulent generalization of Ohm's law includes a hyper-resistive term, which flattens the current density profile on a fast time scale, and a turbulent electric field, which can have both signs depending on the electron-ion temperature ratio.

  9. Self-consistent electron transport in tokamaks

    NASA Astrophysics Data System (ADS)

    Gatto, R.; Chavdarovski, I.

    2007-09-01

    Electron particle, momentum, and energy fluxes in axisymmetric toroidal devices are derived from a version of the action-angle collision operator that includes both diffusion and drag in action-space [D. A. Hitchcock, R. D. Hazeltine, and S. M. Mahajan, Phys. Fluids 26, 2603 (1983); H. E. Mynick, J. Plasma Phys. 39, 303 (1988)]. A general result of the theory is that any contribution to transport originating directly from the toroidal frequency of the particle motion is constrained to be zero when the electron temperature is equal to the ion temperature. In particular, this constraint applies to those components of the particle and energy fluxes that are proportional to the magnetic shear, independent of the underlying turbulence and of whether the particles are trapped or untrapped. All the total fluxes describing collisionless transport of passing electrons in steady-state magnetic turbulence contain contributions proportional to the conventional thermodynamic drives, which are always outward, and contributions proportional to the magnetic shear, which have both magnitude and sign dependent on the ion-electron temperature ratio. The turbulent generalization of Ohm's law includes a hyper-resistive term, which flattens the current density profile on a fast time scale, and a turbulent electric field, which can have both signs depending on the electron-ion temperature ratio.

  10. Anomalous electronic transport in boron carbides

    NASA Astrophysics Data System (ADS)

    Emin, D.; Samara, G. A.; Wood, C.

    The boron carbides are composed of icosahedral units, B12 and B11C1, linked together by strong intericosahedral bonds. With such distributions of icosahedral and intericosahedral compositions, boron carbides, B/sub 1-x/C/sub x/, are single phase over 0.1 less than or equal to x less than or equal to 0.2. The electronic transport properties of the boron carbides were examined within this single-phase region. Results are inconsistent with conventional analyses of both itinerant and hopping transport. Most striking are Seebeck coefficients which are both large and rapidly increasing functions of temperature despite thermally activated dc conductivities. These results manifest the hopping of small bipolaronic holes between carbon-containing icosahedral that are inequivalent in energy and electron-lattice coupling strength. Under hydrostatic pressures up to approx. 25 kbar, the dc conductivities increase with pressure. This anomalous behavior for hopping conduction reflects the distinctive structure and bonding of these materials.

  11. Non-equilibrium Properties of a Pumped-Decaying Bose-Condensed Electron-Hole Gas in the BCS-BEC Crossover Region

    NASA Astrophysics Data System (ADS)

    Hanai, R.; Littlewood, P. B.; Ohashi, Y.

    2016-05-01

    We theoretically investigate a Bose-condensed exciton gas out of equilibrium. Within the framework of the combined BCS-Leggett strong-coupling theory with the non-equilibrium Keldysh formalism, we show how the Bose-Einstein condensation (BEC) of excitons is suppressed to eventually disappear, when the system is in the non-equilibrium steady state. The supply of electrons and holes from the bath is shown to induce quasi-particle excitations, leading to the partial occupation of the upper branch of Bogoliubov single-particle excitation spectrum. We also discuss how this quasi-particle induction is related to the suppression of exciton BEC, as well as the stability of the steady state.

  12. Electron transport fluxes in potato plateau regime

    SciTech Connect

    Shaing, K.C.; Hazeltine, R.D.

    1997-12-01

    Electron transport fluxes in the potato plateau regime are calculated from the solutions of the drift kinetic equation and fluid equations. It is found that the bootstrap current density remains finite in the region close to the magnetic axis, although it decreases with increasing collision frequency. This finite amount of the bootstrap current in the relatively collisional regime is important in modeling tokamak startup with 100{percent} bootstrap current. {copyright} {ital 1997 American Institute of Physics.}

  13. Understanding charge transport in molecular electronics.

    PubMed

    Kushmerick, J J; Pollack, S K; Yang, J C; Naciri, J; Holt, D B; Ratner, M A; Shashidhar, R

    2003-12-01

    For molecular electronics to become a viable technology the factors that control charge transport across a metal-molecule-metal junction need to be elucidated. We use an experimentally simple crossed-wire tunnel junction to interrogate how factors such as metal-molecule coupling, molecular structure, and the choice of metal electrode influence the current-voltage characteristics of a molecular junction. PMID:14976024

  14. Electronic transport in methylated fragments of DNA

    NASA Astrophysics Data System (ADS)

    de Almeida, M. L.; Oliveira, J. I. N.; Lima Neto, J. X.; Gomes, C. E. M.; Fulco, U. L.; Albuquerque, E. L.; Freire, V. N.; Caetano, E. W. S.; de Moura, F. A. B. F.; Lyra, M. L.

    2015-11-01

    We investigate the electronic transport properties of methylated deoxyribonucleic-acid (DNA) strands, a biological system in which methyl groups are added to DNA (a major epigenetic modification in gene expression), sandwiched between two metallic platinum electrodes. Our theoretical simulations apply an effective Hamiltonian based on a tight-binding model to obtain current-voltage curves related to the non-methylated/methylated DNA strands. The results suggest potential applications in the development of novel biosensors for molecular diagnostics.

  15. Electronic transport in methylated fragments of DNA

    SciTech Connect

    Almeida, M. L. de; Oliveira, J. I. N.; Lima Neto, J. X.; Gomes, C. E. M.; Fulco, U. L. Albuquerque, E. L.; Freire, V. N.; Caetano, E. W. S.; Moura, F. A. B. F. de; Lyra, M. L.

    2015-11-16

    We investigate the electronic transport properties of methylated deoxyribonucleic-acid (DNA) strands, a biological system in which methyl groups are added to DNA (a major epigenetic modification in gene expression), sandwiched between two metallic platinum electrodes. Our theoretical simulations apply an effective Hamiltonian based on a tight-binding model to obtain current-voltage curves related to the non-methylated/methylated DNA strands. The results suggest potential applications in the development of novel biosensors for molecular diagnostics.

  16. Electronic transport in smectic liquid crystals

    NASA Astrophysics Data System (ADS)

    Shiyanovskaya, I.; Singer, K. D.; Twieg, R. J.; Sukhomlinova, L.; Gettwert, V.

    2002-04-01

    Time-of-flight measurements of transient photoconductivity have revealed bipolar electronic transport in phenylnaphthalene and biphenyl liquid crystals (LC), which exhibit several smectic mesophases. In the phenylnaphthalene LC, the hole mobility is significantly higher than the electron mobility and exhibits different temperature and phase behavior. Electron mobility in the range ~10-5 cm2/V s is temperature activated and remains continuous at the phase transitions. However, hole mobility is nearly temperature independent within the smectic phases, but is very sensitive to smectic order, 10-3 cm2/V s in the smectic-B (Sm-B) and 10-4 cm2/V s in the smectic-A (Sm-A) mesophases. The different behavior for holes and electron transport is due to differing transport mechanisms. The electron mobility is apparently controlled by rate-limiting multiple shallow trapping by impurities, but hole mobility is not. To explain the lack of temperature dependence for hole mobility within the smectic phases we consider two possible polaron transport mechanisms. The first mechanism is based on the hopping of Holstein small polarons in the nonadiabatic limit. The polaron binding energy and transfer integral values, obtained from the model fit, turned out to be sensitive to the molecular order in smectic mesophases. A second possible scenario for temperature-independent hole mobility involves the competion between two different polaron mechanisms involving so-called nearly small molecular polarons and small lattice polarons. Although the extracted transfer integrals and binding energies are reasonable and consistent with the model assumptions, the limited temperature range of the various phases makes it difficult to distinguish between any of the models. In the biphenyl LCs both electron and hole mobilities exhibit temperature activated behavior in the range of 10-5 cm2/V s without sensitivity to the molecular order. The dominating transport mechanism is considered as multiple trapping

  17. Composite Transport Coefficient for Electron Thermal Energy

    NASA Astrophysics Data System (ADS)

    Coppi, B.; Daughton, W.

    1996-11-01

    A series of experiments by the Alcator C-Mod machine over a range of heating conditions (ohmic to strongly r.f. heated) has led to the construction of a composite transport coefficient for the electron thermal energy. This is represented by the difference of two terms: one corresponding to an outflow of thermal energy and the other one corresponding to an inflow. There are theoretical arguments(B. Coppi and F. Pegoraro, Phys. Fluids B) 3 p. 2582 (1991) in support of a composite transport coefficient involving the elements of a transport matrix with an inflow term related for instance to the features of the current density profile relative to those of the electron temperature. In deriving the transport coefficient D_e^th that has been used to simulate the Alcator C-Mod plasmas, we have assumed that the driving factor of the underlying modes is the plasma pressure gradient. Thus D_e^th ∝ D_e^o [β_p* - C] where β_p* = (8π p* / B_p^2), p* ≡ -r(dp/dr) is evaluated at the point of maximum pressure gradient, C ≈ 3/16 is a positive numerical coefficient and D_e^o ∝ I_p/(nT)^5/6 is basically the Coppi-Mazzucato-Gruber diffusion coefficient introduced earlier to reproduce the results of experiments with ohmic heating. Supported in part by the U.S. Department of Energy

  18. Electronic transport properties in graphene oxide frameworks

    NASA Astrophysics Data System (ADS)

    Zhu, P.; Cruz-Silva, E.; Meunier, V.

    2014-02-01

    The electronic transport properties in multiterminal graphene oxide framework (GOF) materials are investigated using a combination of theoretical and computational methods. GOFs make up four-terminal [origin=c]90H-shaped GNR-L-GNR junctions where sandwiched boronic acid molecules (L) are covalently linked to two graphene nanoribbons (GNRs) of different edge chiralities. The transport properties are governed by both tunneling and quasiresonant regimes. We determine how the presence of linker molecules affects the transport properties and establish that the through-molecule transport properties can be tuned by varying the chemical composition of the pillar molecules but are not significantly modified when changing the type of electrodes from zigzag GNRs to armchair GNRs. In addition, we find that in multilinker systems containing two parallel molecules in the device area, the coupling between the molecules can lead to both constructive and destructive quantum interferences. We also examine the inability of the classical Kirchhoff's superposition law to account for electron flow in multilinker GOF nanonetworks.

  19. Electron ripple injection concept for transport control

    SciTech Connect

    Choe, W.; Ono, M.; Hwang, Y.S.

    1992-10-01

    Recent experiments in many devices have provided firm evidence that the edge radial electric field profile differs between L- and H-modes, and that these fields can greatly modify transport in tokamak plasmas. A nonintrusive method for inducing radial electric field based on electron ripple injection is being developed by the CDX-U group. This technique utilizes a pair of special coils to create a local magnetic field ripple to trap the electrons at the edge of the plasma. The trapped electrons then drift into the plasma due to the {del}B drift. An ECH power is applied to accelerate electrons to sufficient perpendicular energy to penetrate into the plasma. Application of ECH power to the trapped electrons should provide the desired 20 A of electron current with electrons of a few keV of energy and v{perpendicular}/v{parallel} {much_gt} 1. A controlled experiment to investigate the physics of ECH aided ripple injection has been designed on CDX-U. With the set of ripple coils designed for CDX-U, a ripple fraction of {delta} ({double_bond} {del}B/B{sub av}) {approximately} 5% is attainable. At this ripple fraction, electrons are trapped if v{perpendicular}/v{parallel} {much_gt} 1> (2{delta}){sup {minus}{1/2}} {approx}3. A resonant cavity box was fabricated for efficient heating of the trapped electrons. It is also capable of measuring the effect of the field ripple in conjunction with trapped electrons. Some preliminary results are given.

  20. Chiral electron transport in CVD bilayer graphene

    NASA Astrophysics Data System (ADS)

    Lee, Kyunghoon; Eo, Yun Suk; Kurdak, Cagliyan; Zhong, Zhaohui

    2014-03-01

    Charge carriers in bilayer graphene have a parabolic energy spectrum. Due to this band structure they are massive quasiparticles having a finite density of state at zero energy like other non-relativistic charge carriers in conventional two dimensional materials. However, they are massive Dirac fermions which have a chiral nature similar to the case of massless Dirac fermions in single layer graphene. Coupling of pseudospin and motion of charge carrier via chirality can result in dramatic consequence for transport in bipolar regime like Klein tunneling, Fabry-Perot interference, collimation of charge carrier, Veslago lens, etc. However, little attention has been paid to chiral dependent electron transport in bilayer graphene. Here we study these properties by probing phase coherent transport behavior in CVD bilayer graphene devices with sub-200nm channel length. Complex Fabry-Perot interference patterns are observed in resonant cavities defined by local gating. By applying Fourier analysis technique, we successfully analyze and identify the origin of each individual interference pattern in bipolar and monopolar regime. Our initial results also hint at the observation of cloaking of electronic states against chiral electrons in bilayer graphene.

  1. Finite-size and nonlinear effects on the ultrafast electron transport in thin metal films

    NASA Astrophysics Data System (ADS)

    Manfredi, G.; Hervieux, P.-A.

    2005-10-01

    Self-consistent simulations of the electron dynamics and transport in thin metal films are performed using a semiclassical Vlasov-Poisson model. The Vlasov equation is solved using an accurate Eulerian scheme that preserves the fermionic character of the electron distribution. Although the thermodynamical properties of the ground state are accurately described by the bulk theory, the dynamical properties are strongly influenced by the finite size of the system and the presence of surfaces. Our results show that (i) heat transport is ballistic and occurs at a velocity close to the Fermi speed; (ii) after the excitation energy has been absorbed by the film, slow nonlinear oscillations appear, with a period proportional to the film thickness, which are attributed to nonequilibrium electrons bouncing back and forth on the film surfaces; (iii) except for trivial scaling factors, the above transport properties are insensitive to the excitation energy and the initial electron temperature. Finally, the coupling to the ion dynamics and the impact of electron-electron collisions are also investigated.

  2. Atomistic modeling of electronic structure and transport in disordered nanostructures

    NASA Astrophysics Data System (ADS)

    Kharche, Neerav

    As the Si-CMOS technology approaches the end of the International Technology Roadmap for Semiconductors (ITRS), the semiconductor industry faces a formidable challenge to continue the transistor scaling according to Moore's law. To continue the scaling of classical devices, alternative channel materials such as SiGe, carbon nanotubes, nanowires, and III-V based materials are being investigated along with novel 3D device geometries. Researchers are also investigating radically new quantum computing devices, which are expected to perform calculations faster than the existing classical Si-CMOS based structures. Atomic scale disorders such as interface roughness, alloy randomness, non-uniform strain, and dopant fluctuations are routinely present in the experimental realization of such devices. These disorders now play an increasingly important role in determining the electronic structure and transport properties as device sizes enter the nanometer regime. This work employs the atomistic tight-binding technique, which is ideally suited for modeling systems with local disorders on an atomic scale. High-precision multi-million atom electronic structure calculations of (111) Si surface quantum wells and (100) SiGe/Si/SiGe heterostructure quantum wells are performed to investigate the modulation of valley splitting induced by atomic scale disorders. The calculations presented here resolve the existing discrepancies between theoretically predicted and experimentally measured valley splitting, which is an important design parameter in quantum computing devices. Supercell calculations and the zone-unfolding method are used to compute the bandstructures of inhomogeneous nanowires made of AlGaAs and SiGe and their connection with the transmission coefficients computed using non-equilibrium Green's function method is established. A unified picture of alloy nanowires emerges, in which the nanodevice (transmission) and nanomaterials (bandstructure) viewpoints complement each other

  3. Electronic and thermoelectric transport properties for a zigzag graphene-silicene-graphene heterojunction modulated by external field

    NASA Astrophysics Data System (ADS)

    Zhou, Benhu; Zhou, Benliang; Zeng, Yangsu; Zhou, Guanghui; Duan, Manyi

    2016-04-01

    we investigate the electronic and thermoelectric transport properties for a graphene-silicene-graphene (GSG) heterojunction with zigzag-edge nanoribbons under the modulation of the effective spin-orbit coupling (SOC) and potential energy. Using the nonequilibrium Green's function method, it is demonstrated that both the transmission coefficient T and the charge Seebeck coefficient SC display the oscillatory behavior and can be effectively modulated by effective SOC λSO and the potential energy V0. Furthermore, the even-odd difference in transport and thermoelectric properties disappears in the GSG heterojunction. Additionally, the dependence of the transmission coefficient and the charge Seebeck coefficient on Anderson disorder strength has been studied.

  4. Conditioner for a helically transported electron beam

    SciTech Connect

    Wang, Changbiao

    1992-05-01

    The kinetic theory is developed to investigate a conditioner for a helically transported electron beam. Linear expressions for axial velocity spread are derived. Numerical simulation is used to check the theoretical results and examine nonlinear aspects of the conditioning process. The results show that in the linear regime the action of the beam conditioner on a pulsed beam mainly depends on the phase at which the beam enters the conditioner and depends only slightly on the operating wavelength. In the nonlinear regime, however, the action of the conditioner strongly depends on the operating wavelength and only slightly upon the entrance phase. For a properly chosen operating wavelength, a little less than the electron`s relativistic cyclotron wavelength, the conditioner can decrease the axial velocity spread of a pulsed beam down to less than one-third of its initial value.

  5. Electron transport parameters in NF3

    NASA Astrophysics Data System (ADS)

    Lisovskiy, V.; Yegorenkov, V.; Ogloblina, P.; Booth, J.-P.; Martins, S.; Landry, K.; Douai, D.; Cassagne, V.

    2014-03-01

    We present electron transport parameters (the first Townsend coefficient, the dissociative attachment coefficient, the fraction of electron energy lost by collisions with NF3 molecules, the average and characteristic electron energy, the electron mobility and the drift velocity) in NF3 gas calculated from published elastic and inelastic electron-NF3 collision cross-sections using the BOLSIG+ code. Calculations were performed for the combined RB (Rescigno 1995 Phys. Rev. E 52 329, Boesten et al 1996 J. Phys. B: At. Mol. Opt. Phys. 29 5475) momentum-transfer cross-section, as well as for the JB (Joucoski and Bettega 2002 J. Phys. B: At. Mol. Opt. Phys. 35 783) momentum-transfer cross-section. In addition, we have measured the radio frequency (rf) breakdown curves for various inter-electrode gaps and rfs, and from these we have determined the electron drift velocity in NF3 from the location of the turning point in these curves. These drift velocity values are in satisfactory agreement with those calculated by the BOLSIG+ code employing the JB momentum-transfer cross-section.

  6. Electronic transport in graphene-based heterostructures

    SciTech Connect

    Tan, J. Y.; Avsar, A.; Balakrishnan, J.; Taychatanapat, T.; O'Farrell, E. C. T.; Eda, G.; Castro Neto, A. H.; Koon, G. K. W.; Özyilmaz, B.; Watanabe, K.; Taniguchi, T.

    2014-05-05

    While boron nitride (BN) substrates have been utilized to achieve high electronic mobilities in graphene field effect transistors, it is unclear how other layered two dimensional (2D) crystals influence the electronic performance of graphene. In this Letter, we study the surface morphology of 2D BN, gallium selenide (GaSe), and transition metal dichalcogenides (tungsten disulfide (WS{sub 2}) and molybdenum disulfide (MoS{sub 2})) crystals and their influence on graphene's electronic quality. Atomic force microscopy analysis shows that these crystals have improved surface roughness (root mean square value of only ∼0.1 nm) compared to conventional SiO{sub 2} substrate. While our results confirm that graphene devices exhibit very high electronic mobility (μ) on BN substrates, graphene devices on WS{sub 2} substrates (G/WS{sub 2}) are equally promising for high quality electronic transport (μ ∼ 38 000 cm{sup 2}/V s at room temperature), followed by G/MoS{sub 2} (μ ∼ 10 000 cm{sup 2}/V s) and G/GaSe (μ ∼ 2200 cm{sup 2}/V s). However, we observe a significant asymmetry in electron and hole conduction in G/WS{sub 2} and G/MoS{sub 2} heterostructures, most likely due to the presence of sulphur vacancies in the substrate crystals. GaSe crystals are observed to degrade over time even under ambient conditions, leading to a large hysteresis in graphene transport making it a less suitable substrate.

  7. Spatial interferences in the electron transport of heavy-fermion materials

    NASA Astrophysics Data System (ADS)

    Zhang, Shu-feng; Liu, Yu; Song, Hai-Feng; Yang, Yi-feng

    2016-08-01

    The scanning tunneling microscopy/spectroscopy and the point contact spectroscopy represent major progress in recent heavy-fermion research. Both have revealed important information on the composite nature of the emergent heavy-electron quasiparticles. However, a detailed and thorough microscopic understanding of the similarities and differences in the underlying physical processes of these techniques is still lacking. Here we study the electron transport in the normal state of the periodic Anderson lattice by using the Keldysh nonequilibrium Green's function technique. In addition to the well-known Fano interference between the conduction and f -electron channels, our results further reveal the effect of spatial interference between different spatial paths at the interface on the differential conductance and their interesting interplay with the band features such as the hybridization gap and the Van Hove singularity. We find that the spatial interference leads to a weighted average in the momentum space for the electron transport and could cause suppression of the electronic band features under certain circumstances. In particular, it reduces the capability of probing the f -electron spectral weight near the edges of the hybridization gap for large interface depending on the Fermi surface of the lead. Our results indicate an intrinsic inefficiency of the point contact spectroscopy in probing the f electrons.

  8. Study of transport of laser-driven relativistic electrons in solid materials

    NASA Astrophysics Data System (ADS)

    Leblanc, Philippe

    With the ultra intense lasers available today, it is possible to generate very hot electron beams in solid density materials. These intense laser-matter interactions result in many applications which include the generation of ultrashort secondary sources of particles and radiation such as ions, neutrons, positrons, x-rays, or even laser-driven hadron therapy. For these applications to become reality, a comprehensive understanding of laser-driven energy transport including hot electron generation through the various mechanisms of ionization, and their subsequent transport in solid density media is required. This study will focus on the characterization of electron transport effects in solid density targets using the state-of- the-art particle-in-cell code PICLS. A number of simulation results will be presented on the topics of ionization propagation in insulator glass targets, non-equilibrium ionization modeling featuring electron impact ionization, and electron beam guiding by the self-generated resistive magnetic field. An empirically derived scaling relation for the resistive magnetic in terms of the laser parameters and material properties is presented and used to derive a guiding condition. This condition may prove useful for the design of future laser-matter interaction experiments.

  9. A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions

    SciTech Connect

    Li, Bin; Miller, William H.; Wilner, Eli Y.; Thoss, Michael

    2014-03-14

    We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [B. Li and W. H. Miller, J. Chem. Phys. 137, 154107 (2012)]. To properly describe vibrational quantum effects in the transport characteristics, we introduce a simple transformation rewriting the Hamiltonian in terms of occupation numbers and use a binning function to facilitate quantization. The approach provides accurate results for the nonequilibrium Holstein model for a range of bias voltages, vibrational frequencies, and temperatures. It also captures the hallmarks of vibrational quantum effects apparent in step-like structure in the current-voltage characteristics at low temperatures as well as the phenomenon of Franck-Condon blockade.

  10. Electron Transport in Short Peptide Single Molecules

    NASA Astrophysics Data System (ADS)

    Cui, Jing; Brisendine, Joseph; Ng, Fay; Nuckolls, Colin; Koder, Ronald; Venkarataman, Latha

    We present a study of the electron transport through a series of short peptides using scanning tunneling microscope-based break junction method. Our work is motivated by the need to gain a better understanding of how various levels of protein structure contribute to the remarkable capacity of proteins to transport charge in biophysical processes such as respiration and photosynthesis. We focus here on short mono, di and tri-peptides, and probe their conductance when bound to gold electrodes in a native buffer environment. We first show that these peptides can bind to gold through amine, carboxyl, thiol and methyl-sulfide termini. We then focus on two systems (glycine and alanine) and show that their conductance decays faster than alkanes terminated by the same linkers. Importantly, our results show that the peptide bond is less conductive than a sigma carbon-carbon bond. This work was supported in part by NSF-DMR 1507440.

  11. Unconventional dc Transport in Rashba Electron Gases.

    PubMed

    Brosco, Valentina; Benfatto, Lara; Cappelluti, Emmanuele; Grimaldi, Claudio

    2016-04-22

    We discuss the transport properties of a disordered two-dimensional electron gas with strong Rashba spin-orbit coupling. We show that in the high-density regime where the Fermi energy overcomes the energy associated with spin-orbit coupling, dc transport is accurately described by a standard Drude's law, due to a nontrivial compensation between the suppression of backscattering and the relativistic correction to the quasiparticle velocity. On the contrary, when the system enters the opposite dominant spin-orbit regime, Drude's paradigm breaks down and the dc conductivity becomes strongly sensitive to the spin-orbit coupling strength, providing a suitable tool to test the entanglement between spin and charge degrees of freedom in these systems. PMID:27152815

  12. Unconventional dc Transport in Rashba Electron Gases

    NASA Astrophysics Data System (ADS)

    Brosco, Valentina; Benfatto, Lara; Cappelluti, Emmanuele; Grimaldi, Claudio

    2016-04-01

    We discuss the transport properties of a disordered two-dimensional electron gas with strong Rashba spin-orbit coupling. We show that in the high-density regime where the Fermi energy overcomes the energy associated with spin-orbit coupling, dc transport is accurately described by a standard Drude's law, due to a nontrivial compensation between the suppression of backscattering and the relativistic correction to the quasiparticle velocity. On the contrary, when the system enters the opposite dominant spin-orbit regime, Drude's paradigm breaks down and the dc conductivity becomes strongly sensitive to the spin-orbit coupling strength, providing a suitable tool to test the entanglement between spin and charge degrees of freedom in these systems.

  13. Correlated quantum transport of density wave electrons.

    PubMed

    Miller, J H; Wijesinghe, A I; Tang, Z; Guloy, A M

    2012-01-20

    Recently observed Aharonov-Bohm quantum interference of the period h/2e in charge density wave rings strongly suggests that correlated density wave electron transport is a cooperative quantum phenomenon. The picture discussed here posits that quantum solitons nucleate and transport current above a Coulomb blockade threshold field. We propose a field-dependent tunneling matrix element and use the Schrödinger equation, viewed as an emergent classical equation as in Feynman's treatment of Josephson tunneling, to compute the evolving macrostate amplitudes, finding excellent quantitative agreement with voltage oscillations and current-voltage characteristics in NbSe(3). A proposed phase diagram shows the conditions favoring soliton nucleation versus classical depinning. PMID:22400766

  14. Electronic transport properties of silicon clusters

    NASA Astrophysics Data System (ADS)

    Matsuura, Yukihito

    2016-02-01

    The electronic transport properties of silicon clusters were examined via theoretical calculations using the first-principles method. Additionally, p-type doping and n-type doping were analyzed by calculating conductance and current of boron- and phosphorus-doped silicon clusters. The p-type doping and n-type doping provided a new transmission peak at an energy level around the Fermi level to increase conductance. Furthermore, simultaneous boron and phosphorus doping resulted in noticeable rectifying characteristics, with the current drive in forward bias being three times higher than that in the reverse bias. A p-n junction was achieved even on a molecular scale.

  15. Cytochrome f function in photosynthetic electron transport.

    PubMed Central

    Whitmarsh, J; Cramer, W A

    1979-01-01

    The questions of whether the stoichiometry of the turnover of cytochrome f, and the time-course of its reduction subsequent to a light flash, are consistent with efficient function in noncyclic electron transport have been investigated. Measurements were made of the absorbance change at the 553-nm alpha-band maximum relative to a reference wavelength. In the dark cytochrome f is initially fully reduced, oxidized by a 0.3-s flash, and reduced again in the dark period after the flash. In the presence of gramicidin at 18 degrees C, the dark reduction was characterized by a half-time of 25-30 ms, stoichiometries of cytochrome f:chlorophyll and P700:chlorophyll of 1:670 and 1:640, respectively, and a short time delay. The time delay in the dark reduction of cytochrome f, which is expected for a component in an intermediate position in the chain, becomes more apparent in the presence of valinomycin and K+. Under these conditions the half-time for cytochrome f dark reduction is 130-150 ms, and the delay is approximately equal to 20 ms. The measured value for the activation energy of the dark reduction of cytochrome f (11 +/- 1 kcal/mol) is the same as that for noncyclic electron transport in steady-state light. A sigmoidal time-course for the reduction of cytochrome f has been calculated for a simple linear electron transport chain. The kinetics for reduction of cytochrome f predicted by the calculation, in the presence of valinomycin and K+, are in reasonably good agreement with the experimental data. There is an appreciable amount of data in the literature to document complex properties of cytochrome f after illumination with short flashes, and evidence for complexity in a light-minus-dark transition. The data presented here, obtained after a long flash that should establish steady-state conditions, either fulfill or are consistent with the basic criteria for efficient function of cytochrome f in noncyclic electron transport. PMID:262417

  16. Electron heat transport down steep temperature gradients

    SciTech Connect

    Matte, J.P.; Virmont, J.

    1982-12-27

    Electron heat transport is studied by numerically solving the Fokker-Planck equation, with a spherical harmonic representation of the distribution function. The first two terms (f/sub 0/, f/sub 1/) suffice, even in steep temperature gradients. Deviations from the Spitzer-Haerm law appear for lambda/L/sub T/ ((mean free path)/(temperature gradient length))> or approx. =0.01, as a result of non-Maxwellian f/sub 0/. For lambda/L/sub T/> or approx. =1, the heat flux is (1/3) of the free-streaming value. In intermediate cases, a harmonic law describes well the hottest part of the plasma.

  17. Electronic transport properties of (fluorinated) metal phthalocyanine

    NASA Astrophysics Data System (ADS)

    Fadlallah, M. M.; Eckern, U.; Romero, A. H.; Schwingenschlögl, U.

    2016-01-01

    The magnetic and transport properties of the metal phthalocyanine (MPc) and F16MPc (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn and Ag) families of molecules in contact with S-Au wires are investigated by density functional theory within the local density approximation, including local electronic correlations on the central metal atom. The magnetic moments are found to be considerably modified under fluorination. In addition, they do not depend exclusively on the configuration of the outer electronic shell of the central metal atom (as in isolated MPc and F16MPc) but also on the interaction with the leads. Good agreement between the calculated conductance and experimental results is obtained. For M = Ag, a high spin filter efficiency and conductance is observed, giving rise to a potentially high sensitivity for chemical sensor applications.

  18. Conditioner for a helically transported electron beam

    SciTech Connect

    Wang, Changbiao.

    1992-05-01

    The kinetic theory is developed to investigate a conditioner for a helically transported electron beam. Linear expressions for axial velocity spread are derived. Numerical simulation is used to check the theoretical results and examine nonlinear aspects of the conditioning process. The results show that in the linear regime the action of the beam conditioner on a pulsed beam mainly depends on the phase at which the beam enters the conditioner and depends only slightly on the operating wavelength. In the nonlinear regime, however, the action of the conditioner strongly depends on the operating wavelength and only slightly upon the entrance phase. For a properly chosen operating wavelength, a little less than the electron's relativistic cyclotron wavelength, the conditioner can decrease the axial velocity spread of a pulsed beam down to less than one-third of its initial value.

  19. Fermionic thermocoherent state: Efficiency of electron transport

    NASA Astrophysics Data System (ADS)

    Karmakar, Anirban; Gangopadhyay, Gautam

    2016-02-01

    On the basis of the fermionic coherent state of Cahill and Glauber [Phys. Rev. A 59, 1538 (1999)], 10.1103/PhysRevA.59.1538, we have introduced here the fermionic thermocoherent state in terms of the quasiprobability distribution which shows the appropriate thermal and coherent limits as in the bosonic case or the Glauber-Lachs state. It is shown that the fermionic thermocoherent state can be realized as a displaced thermal state of fermions. Its relation with the fermionic displaced number state and the fermion-added coherent state are explored in the spirit of the bosonic case. We have investigated the nature of the average current and the suppression of noise due to the thermocoherent character of the source. The theory is applied to the problem of electronic conduction. A modification of the Landauer conductance formula is suggested which reflects the role of nonzero coherence of the source in electron transport.

  20. Spin-dependent electron transport in zinc- and manganese-doped adenine molecules

    SciTech Connect

    Simchi, Hamidreza; Esmaeilzadeh, Mahdi Mazidabadi, Hossein

    2014-01-28

    The spin-dependent electron transport properties of zinc- and manganese-doped adenine molecules connected to zigzag graphene leads are studied in the zero bias regime using the non-equilibrium Green's function method. The conductance of the adenine molecule increased and became spin-dependent when a zinc or manganese atom was doped into the molecules. The effects of a transverse electric field on the spin-polarization of the transmitted electrons were investigated and the spin-polarization was controlled by changing the transverse electric field. Under the presence of a transverse electric field, both the zinc- and manganese-doped adenine molecules acted as spin-filters. The maximum spin-polarization of the manganese-doped adenine molecule was greater than the molecule doped with zinc.

  1. Magnetoacoustic transport in narrow electron channels

    NASA Astrophysics Data System (ADS)

    Aizin, Gregory; Gumbs, Godfrey; Pepper, M.

    2000-03-01

    We develop a theory of the effect due to a small perpendicular magnetic field on the quantized acoustoelectric current induced by a surface acoustic wave (SAW) in a narrow electron channel. The quasi one-dimensional channel is formed in a piezoelectric GaAs/AlGaAs semiconductor structure by a split gate technique with the gate voltage beyond pinch-off. The current is the result of the trapping of electrons in the SAW induced moving quantum dots and the transfer of electrons residing in these dots through the channel. It has been observed recently (J. Cunningham, et al., Phys. Rev.B, 1999) that in small magnetic fields the acoustoelectric current oscillates as a function of magnetic field. Based on a simple model for the quantized acoustoelecric transport in a narrow channel (G. Gumbs et al., Phys. Rev.B, Rapid Commun., 60, N20, R13954, 1999) we develop a theory for these oscillations. The case when one electron is captured in the dot is considered, and the period, the amplitude, and the phase of the current oscillations as a function of the system's parameters are obtained and analyzed.

  2. Ab-Initio Calculations of Electronic Properties and Quantum Transport in U-Shaped Graphene Nanoribbons

    NASA Astrophysics Data System (ADS)

    Cuong, Nguyen Tien; Mizuta, Hiroshi; Cong, Bach Thanh; Otsuka, Nobuo; Chi, Dam Hieu

    2012-09-01

    Graphene is a promising candidate as a material used in nano-scale devices because of recent developments in advanced experimental techniques. Motivated by recent successful fabrications of U-shaped graphene channel transistors by using the gallium focused ion beam technology, we have performed ab-initio calculations to investigate the electronic properties and quantum transport in U-shaped graphene nanoribbons. The electronic properties are calculated using a numerical atomic orbital basis set in the framework of the density functional theory. The transport properties are investigated using the non-equilibrium Green's function method. The transmission spectra of U-shaped graphenes are analyzed in order to reveal the quantum transport of the systems. We found that the graphene nanoribbons tend to open a band gap when U-shaped structures are formed in both armchair and zigzag cases. The geometrical structures of U-shaped GNRs had enormous influences on the electron transport around the Fermi energy due to the formation of quasi-bound states at zigzag edges. The obtained results have provided valuable information for designing potential nano-scale devices based on graphenes.

  3. General formulation of an HCDA bubble rising in a sodium pool and the effect of nonequilibrium on fuel transport

    SciTech Connect

    Kocamustafaogullari, G.; Chan, S.H.

    1980-06-01

    This report investigates the effect of interfacial nonequilibrium mass transfer and radiative heat transfer on the amount of the fuel vapor condensed before the bubble reaches to the cover-gas region. Consideration is given to a fuel dominated bubble which is assumed to have just penetrated into the sodium pool in a spherical form subsequent to an Hypothetical Core Disruptive Accident (HCDA). The two-phase bubble mixture as it rises through the sodium pool to the cover-gas region is formulated. The formulation takes into account the effects of the nonequilibrium mass transfer at the interfaces and of the radiative cooling of the bubble as well as the kinematic, dynamic and thermal effects of the surrounding fields. The results of calculation for the amount of the fuel vapor condensed before the bubble reaches the cover-gas region are presented over a wide possible range of the evaporation coefficient as well as the liquid sodium-bubble interface absorbtivity. The effects of nonequilibrium mass transfer become more meaningful at the later stage of the bubble rise where the temperature difference between the liquid fuel and the gaseous mixture has been increased. The thermal radiative cooling is found to be very effective in attenuating the fuel content of the bubble; depending on the value of the liquid sodium-bubble absorbtivity, a great reduction of fuel vapor is found to be possible. As a result, if the condensed fuel falls out of the bubble, the thermal radiation - which condenses out most of the fuel vapor - can effectively prevent and eliminate most of the fuel leaking out of the reactor vessel.

  4. Electronic transport properties of molecular junctions based on the direct binding of aromatic ring to electrodes

    NASA Astrophysics Data System (ADS)

    Lan, Tran Nguyen

    2014-01-01

    We have used the non-equilibrium Green's function in combination with the density functional theory to investigate the quantum transport properties of the molecular junctions including a terminated benzene ring directly coupled to surface of metal electrodes (physisorption). The other side of molecule was connected to electrode via thiolate bond (chemisorption). Two different electrodes have been studied, namely Cu and Al. Rectification and negative differential resistance behavior have been observed. We found that the electron transport mechanism is affected by the nature of benzene-electrode coupling. In other words, the transport mechanism depends on the nature of metallic electrode. Changing from sp- to sd-metallic electrode, the molecular junction changes from the Schottky to p-n junction-like diode. The transmission spectra, projected density of state, molecular projected self-consistent Hamiltonian, transmission eigenchannel, and Muliken population have been analyzed for explanation of electronic transport properties. Understanding the transport mechanism in junction having direct coupling of π-conjugate to electrode will be useful to design the future molecular devices.

  5. Asymmetric Electron Transport at Monolayer-Bilayer Heterojunctions of Epitaxial Graphene

    SciTech Connect

    Li, An-Ping; Clark, Kendal W; Zhang, Xiaoguang; Gu, Gong; He, Guowei; Feenstra, Randall

    2014-01-01

    The symmetry of the graphene honeycomb lattice is a key element determining many of graphene s unique electronic properties, such as the linear energy-momentum dispersion and the suppressed backscattering 1,2. However, line defects in large-scale epitaxial graphene films, such as grain boundaries, edges, surface steps, and changes in layer thickness, often break the sublatttice symmetry and can impact transport properties of graphene profoundly 3-6. Here we report asymmetric electron transport upon polarity reversal at individual monolayer-bilayer (ML-BL) boundaries in epitaxial graphene on SiC (0001), revealed by scanning tunneling potentiometry. A greater voltage drop is observed when the current flows from BL to ML graphene than in the reverse direction, and the difference remains nearly unchanged with increasing current. This is not a typical nonlinear conductance due to electron transmission through an asymmetric potential. Rather, it indicates the opening of a dynamic energy gap at the Fermi energy due to the Coulomb interaction between the injected nonequilibrium electron density and the pseudospin polarized Friedel oscillation charge density at the boundary. This intriguing heterojunction transport behavior opens a new avenue towards novel quantum functions such as quantum switching.

  6. DNA sequencing via transverse electronic transport

    NASA Astrophysics Data System (ADS)

    Lagerqvist, Johan; Zwolak, Michael; di Ventra, Massimiliano

    2006-03-01

    Recently, it was theoretically shown that transverse current measurements could be used to distinguish the different bases of single stranded DNA. [1] If electrodes are embedded in a device, e.g., a nanopore, which allows translocation of ss-DNA, the strand can be sequenced by continuous measurement of the current in the direction perpendicular to the DNA backbone. [1] However, variations of the electronic signatures of each base in a real device due to structural fluctuations, counter-ions, water and other sources of noise will be important obstacles to overcome in order to make this theoretical proposal a reality. In order to explore these effects we have coupled molecular dynamics simulations with transport calculations to obtain the real time transverse current of ss-DNA translocating into a nanopore. We find that distributions of currents for each base are indeed different even in the presence of all the sources of noise discussed above. These results support even more the original proposal [1] that fast DNA sequencing could be done using transverse current measurements. Work supported by the National Humane Genome Research Institute. [1] M. Zwolak and M. Di Ventra, ``Electronic Signature of DNA Nucleotides via Transverse Transport'', Nano Lett. 5, 421 (2005).

  7. Electron Transport, Energy Transfer, and Optical Response in Single Molecule Junctions

    NASA Astrophysics Data System (ADS)

    White, Alexander James

    The last decade has seen incredible growth in the quality of experiments being done on single molecule junctions. Contemporary experimental measurements have expanded far beyond simple electron transport. Measurement of vibronic eects, quantum interference and decoherence eects, molecular optical response (Raman spectroscopy), and molecular spintronics are just some of the continuing areas of research in single molecule junctions. Experimental advancements demand advanced theoretical treatments, which can be used accurately within appropriate physical regimes, in order to understand measured phenomena and predict interesting directions for future study. In this dissertation we will study systems with strong intra-system interactions using a many-body states based approach. We will be focused on three related processes in molecular junctions: electron transport, electronic energy transfer, and molecular excitation. Inelastic electron transport in the regime of strong and nonlinear electron-vibration coupling within and outside of the Born-Oppenheimer regime will be investigated. To understand their appropriateness, we will compare simple semi-classical approximations in molecular redox junctions and electron-counting devices to fully quantum calculations based on many-body system states. The role of coherence and quantum interference in energy and electron transfer in molecular junctions is explored. Experiments that simultaneously measure surface enhanced Raman scattering and electron conduction have revealed a strong interaction between conducting electrons and molecular excitation. We investigate the role of the molecular response to a classical surface plasmon enhanced electric eld considering the back action of the oscillating molecular dipole. Raman scattering is quantum mechanical by nature and involves strong interaction between surface plasmons in the contacts and the molecular excitation. We develop a scheme for treating strong plasmon-molecular excitation

  8. Transport properties of dense fluid mixtures using nonequilibrium molecular dynamics. [Viscosity and thermal conductivity of continuous, or polydisperse mixtures

    SciTech Connect

    Murad, S.

    1990-09-01

    This progress report covers research carried out during the period September 15, 1987--September 15, 1990. The main emphasis of the work was on dense fluid mixtures, although in some cases work had to be done on pure fluids before we could study mixtures in a meaningful way. A summary of our results is given. (1) An algorithm was developed and used to calculate the viscosity and thermal conductivity of continuous, or polydisperse mixtures with various distributions (e.g. linear, several gaussian distributions including unsymmetric, etc.) using nonequilibrium molecular dynamics (NEMD). (2) A method was developed to calculate the thermal conductivity of nonspherical (rigid) molecules using NEMD. (3) The NEMD method for thermal conductivity of nonspherical molecules was used to have a careful look at the contributions due to internal rotational degrees of freedom in linear compounds such as chlorine, nitrogen, etc. (4) It has long been speculated that polar fluids exhibit heat induced birefringence, i.e., the molecules will tend to align themselves along the direction of an external heat field. Using nonequilibrium molecular dynamics we were able to conclusively confirm this. (5) We completed a preliminary study of the viscosity of homonuclear diatomics and their mixtures (e.g. N{sub 2}, Cl{sub 2}, etc.). (6) We completed a study of the various flexibility (vibrational) effects, such as bond bending, bond stretching etc., on linear and nonlinear model triatomics. To examine these effects in our preliminary study, we looked at the pressure second virial coefficients.

  9. General formulation of an HCDA bubble rising in a sodium pool and the effect of nonequilibrium on fuel transport. [LMFBR

    SciTech Connect

    Kocamustafaogullari, G.; Chan, S.H.

    1980-01-01

    This report which improved the formulation of the previous reports is designed to investigate the effect of the interfacial nonequilibrium mass transfer and the radiative heat transfer on the amount of the fuel vapor condensed before the bubble reaches to the cover-gas region. Consideration is given to a fuel dominated bubble which is assumed to have just penetrated into the sodium pool in a spherical form subsequent to an Hypothetical Core Disruptive Accident (HCDA). The two-phase bubble mixture as it rises through the sodium pool to the cover-gas region is formulated. The formulation takes into account the effects of the nonequilibrium mass transfer at the interfaces and of the radiative cooling of the bubble as well as the kinematic, dynamic and thermal effects of the surrounding fields. The results of calculation for the amount of the fuel vapor condensed before the bubble reaches the cover-gas region are presented over a wide possible range of the evaporation coefficient as well as the liquid sodium-bubble interface absorbtivity.

  10. Ion age transport: developing devices beyond electronics

    NASA Astrophysics Data System (ADS)

    Demming, Anna

    2014-03-01

    There is more to current devices than conventional electronics. Increasingly research into the controlled movement of ions and molecules is enabling a range of new technologies. For example, as Weihua Guan, Sylvia Xin Li and Mark Reed at Yale University explain, 'It offers a unique opportunity to integrate wet ionics with dry electronics seamlessly'. In this issue they provide an overview of voltage-gated ion and molecule transport in engineered nanochannels. They cover the theory governing these systems and fabrication techniques, as well as applications, including biological and chemical analysis, and energy conversion [1]. Studying the movement of particles in nanochannels is not new. The transport of materials in rock pores led Klinkenberg to describe an analogy between diffusion and electrical conductivity in porous rocks back in 1951 [2]. And already in 1940, Harold Abramson and Manuel Gorin noted that 'When an electric current is applied across the living human skin, the skin may be considered to act like a system of pores through which transfer of substances like ragweed pollen extract may be achieved both by electrophoretic and by diffusion phenomena' [3]. Transport in living systems through pore structures on a much smaller scale has attracted a great deal of research in recent years as well. The selective transport of ions and small organic molecules across the cell membrane facilitates a number of functions including communication between cells, nerve conduction and signal transmission. Understanding these processes may benefit a wide range of potential applications such as selective separation, biochemical sensing, and controlled release and drug delivery processes. In Germany researchers have successfully demonstrated controlled ionic transport through nanopores functionalized with amine-terminated polymer brushes [4]. The polymer nanobrushes swell and shrink in response to changes in temperature, thus opening and closing the nanopore passage to ionic

  11. Ion age transport: developing devices beyond electronics

    NASA Astrophysics Data System (ADS)

    Demming, Anna

    2014-03-01

    There is more to current devices than conventional electronics. Increasingly research into the controlled movement of ions and molecules is enabling a range of new technologies. For example, as Weihua Guan, Sylvia Xin Li and Mark Reed at Yale University explain, 'It offers a unique opportunity to integrate wet ionics with dry electronics seamlessly'. In this issue they provide an overview of voltage-gated ion and molecule transport in engineered nanochannels. They cover the theory governing these systems and fabrication techniques, as well as applications, including biological and chemical analysis, and energy conversion [1]. Studying the movement of particles in nanochannels is not new. The transport of materials in rock pores led Klinkenberg to describe an analogy between diffusion and electrical conductivity in porous rocks back in 1951 [2]. And already in 1940, Harold Abramson and Manuel Gorin noted that 'When an electric current is applied across the living human skin, the skin may be considered to act like a system of pores through which transfer of substances like ragweed pollen extract may be achieved both by electrophoretic and by diffusion phenomena' [3]. Transport in living systems through pore structures on a much smaller scale has attracted a great deal of research in recent years as well. The selective transport of ions and small organic molecules across the cell membrane facilitates a number of functions including communication between cells, nerve conduction and signal transmission. Understanding these processes may benefit a wide range of potential applications such as selective separation, biochemical sensing, and controlled release and drug delivery processes. In Germany researchers have successfully demonstrated controlled ionic transport through nanopores functionalized with amine-terminated polymer brushes [4]. The polymer nanobrushes swell and shrink in response to changes in temperature, thus opening and closing the nanopore passage to ionic

  12. Variables Affecting Two Electron Transport System Assays

    PubMed Central

    Burton, G. Allen; Lanza, Guy R.

    1986-01-01

    Several methodological variables were critical in two commonly used electron transport activity assays. The dehydrogenase assay based on triphenyl formazan production exhibited a nonlinear relationship between formazan production (dehydrogenase activity) and sediment dilution, and linear formazan production occurred for 1 h in sediment slurries. Activity decreased with increased time of sediment storage at 4°C. Extraction efficiencies of formazan from sediment varied with alcohol type; methanol was unsatisfactory. Phosphate buffer (0.06 M) produced higher activity than did either U.S. Environmental Protection Agency reconstituted hard water or Tris buffer sediment diluents. Intracellular formazan crystals were dissolved within minutes when in contact with immersion oil. Greater crystal production (respiration) detected by a tetrazolium salt assay occurred at increased substrate concentrations. Test diluents containing macrophyte exudates produced greater activity than did phosphate buffer, U.S. Environmental Protection Agency water, or ultrapure water diluents. Both assays showed decreases in sediment or bacterial activity through time. PMID:16347067

  13. Electronic transport and dynamics in correlated heterostructures

    NASA Astrophysics Data System (ADS)

    Mazza, G.; Amaricci, A.; Capone, M.; Fabrizio, M.

    2015-05-01

    We investigate by means of the time-dependent Gutzwiller approximation the transport properties of a strongly correlated slab subject to Hubbard repulsion and connected with to two metallic leads kept at a different electrochemical potential. We focus on the real-time evolution of the electronic properties after the slab is connected to the leads and consider both metallic and Mott insulating slabs. When the correlated slab is metallic, the system relaxes to a steady state that sustains a finite current. The zero-bias conductance is finite and independent of the degree of correlations within the slab as long as the system remains metallic. On the other hand, when the slab is in a Mott insulating state, the external bias leads to currents that are exponentially activated by charge tunneling across the Mott-Hubbard gap, consistent with the Landau-Zener dielectric breakdown scenario.

  14. PGR5-PGRL1-Dependent Cyclic Electron Transport Modulates Linear Electron Transport Rate in Arabidopsis thaliana.

    PubMed

    Suorsa, Marjaana; Rossi, Fabio; Tadini, Luca; Labs, Mathias; Colombo, Monica; Jahns, Peter; Kater, Martin M; Leister, Dario; Finazzi, Giovanni; Aro, Eva-Mari; Barbato, Roberto; Pesaresi, Paolo

    2016-02-01

    Plants need tight regulation of photosynthetic electron transport for survival and growth under environmental and metabolic conditions. For this purpose, the linear electron transport (LET) pathway is supplemented by a number of alternative electron transfer pathways and valves. In Arabidopsis, cyclic electron transport (CET) around photosystem I (PSI), which recycles electrons from ferrodoxin to plastoquinone, is the most investigated alternative route. However, the interdependence of LET and CET and the relative importance of CET remain unclear, largely due to the difficulties in precise assessment of the contribution of CET in the presence of LET, which dominates electron flow under physiological conditions. We therefore generated Arabidopsis mutants with a minimal water-splitting activity, and thus a low rate of LET, by combining knockout mutations in PsbO1, PsbP2, PsbQ1, PsbQ2, and PsbR loci. The resulting Δ5 mutant is viable, although mature leaves contain only ∼ 20% of wild-type naturally less abundant PsbO2 protein. Δ5 plants compensate for the reduction in LET by increasing the rate of CET, and inducing a strong non-photochemical quenching (NPQ) response during dark-to-light transitions. To identify the molecular origin of such a high-capacity CET, we constructed three sextuple mutants lacking the qE component of NPQ (Δ5 npq4-1), NDH-mediated CET (Δ5 crr4-3), or PGR5-PGRL1-mediated CET (Δ5 pgr5). Their analysis revealed that PGR5-PGRL1-mediated CET plays a major role in ΔpH formation and induction of NPQ in C3 plants. Moreover, while pgr5 dies at the seedling stage under fluctuating light conditions, Δ5 pgr5 plants are able to survive, which underlines the importance of PGR5 in modulating the intersystem electron transfer. PMID:26687812

  15. Quantum transport through a quantum dot: Combining the scattering-states numerical renormalization group with nonequilibrium Green functions

    NASA Astrophysics Data System (ADS)

    Anders, Frithjof B.; Schmitt, Sebastian

    2010-04-01

    Scattering states fulfill the correct boundary conditions of a current carrying open quantum system. Discretizing the energy continuum of these states allows for employing Wilson's numerical renormalization group approach without violating the boundary conditions by using a finite size system. We evolve the analytically known steady-state density operator for a non-interacting quantum-system at finite bias to the full interacting problem by the time-dependent numerical renormalization group after switching on the local charging energy. Using a newly developed algorithm for steady-state nonequilibrium Green functions, we can calculate the current I as function of bias voltage V for arbitrary temperature and magnetic field. A comparison with second-order and GW Kadanoff-Baym-Keldysh results shows excellent agreement for weak interaction strength U.

  16. Calculation of radiative properties of nonequilibrium hydrogen plasma

    NASA Technical Reports Server (NTRS)

    Park, C.

    1979-01-01

    A computer program called NEQRAP is described that calculates the radiative properties of nonequilibrium ionized hydrogen. From the given electron temperature, electron density, and atom density values (which do not necessarily satisfy the equilibrium relationship) and intensities of incident radiation, the non-Boltzmann populations of electronic states are computed by solving the equation of quasi-steady-state population distribution. Emission and absorption coefficients are determined as functions of wavelength by invoking the principle of detailed balance between the upper and lower states of each radiative transition. Radiative transport through the medium is computed assuming a one-dimensional uniform slab. The rate of ionic reaction is also computed. When used on a sample case, the program shows that there is a large difference between the calculated intensities of radiation emitted by a bulk of equilibrium and nonequilibrium hydrogen. The accuracy of the program is estimated to be better than 10%.

  17. Effects of Cu deficiency on photosynthetic electron transport

    SciTech Connect

    Droppa, M.; Terry, N.; Horvath, G.

    1984-04-01

    The role of copper (Cu) in photosynthetic electron transport was explored by using Cu deficiency in sugar beet as an experimental approach. Copper influenced electron transport at two sites in addition to plastocyanin. Under mild deficiency (0.84 nmol of Cu per cm/sup 2/ of leaf area), electron transport between the two photosystems (PS) is inhibited but not electron transport within PS I or PS II measured separately. The chlorophyll/plastoquinone ratio was normal in Cu-deficient plants. However, the breakpoint in the Arrhenius plot of electron transport was shifted towards a higher temperature. It is concluded that Cu is necessary to maintain the appropriate membrane fluidity to ensure the mobility of plastoquinone molecules to transfer electrons between the two photosystems. Under severe deficiency (0.22 nmol of Cu per cm/sup 2/ of leaf area) both PS II and PS I electron transports were inhibited and to the same extent. PS II electron transport activity could not be restored by adding artifical electron donors. Polypeptides with M/sub r/s of 28,000 and 13,500 were missing in Cu-deficient chloroplast membranes. In PS II particles prepared from normal chloroplasts of spinach, 2 atoms of Cu per reaction center are present. We conclude that Cu influences PS II electron transport either directly, by participation in electron transfer as a constituent of an electron carrier, or indirectly, via the polypeptide composition of the membrane in the PS II complex.

  18. Lactobacillus plantarum WCFS1 Electron Transport Chains▿

    PubMed Central

    Brooijmans, R. J. W.; de Vos, W. M.; Hugenholtz, J.

    2009-01-01

    Lactobacillus plantarum WCFS1 requires both heme and menaquinone to induce respiration-like behavior under aerobic conditions. The addition of these compounds enhanced both biomass production, without progressive acidification, and the oxygen consumption rate. When both heme and menaquinone were present, L. plantarum WCFS1 was also able to reduce nitrate. The ability to reduce nitrate was severely inhibited by the glucose levels that are typically found in L. plantarum growth media (1 to 2% [vol/vol] glucose). In contrast, comparable mannitol levels did not inhibit the reduction of nitrate. L. plantarum reduced nitrate with concomitant formation of nitrite and ammonia. Genes that encode a bd-type cytochrome (cydABCD) and a nitrate reductase (narGHJI) were identified in the genome of L. plantarum. The narGHJI operon is part of a cluster of genes that includes the molybdopterin cofactor biosynthesis genes and narK. Besides a menaquinone source, isogenic mutants revealed that cydA and ndh1 are required for the aerobic-respiration-like response and narG for nitrate reduction. The ndh1 mutant was still able to reduce nitrate. The existence of a nonredundant branched electron transport chain in L. plantarum WCFS1 that is capable of using oxygen or nitrate as a terminal electron acceptor is proposed. PMID:19346351

  19. Electron scattering and transport in liquid argon

    SciTech Connect

    Boyle, G. J.; Cocks, D. G.; White, R. D.; McEachran, R. P.

    2015-04-21

    The transport of excess electrons in liquid argon driven out of equilibrium by an applied electric field is revisited using a multi-term solution of Boltzmann’s equation together with ab initio liquid phase cross-sections calculated using the Dirac-Fock scattering equations. The calculation of liquid phase cross-sections extends previous treatments to consider multipole polarisabilities and a non-local treatment of exchange, while the accuracy of the electron-argon potential is validated through comparison of the calculated gas phase cross-sections with experiment. The results presented highlight the inadequacy of local treatments of exchange that are commonly used in liquid and cluster phase cross-section calculations. The multi-term Boltzmann equation framework accounting for coherent scattering enables the inclusion of the full anisotropy in the differential cross-section arising from the interaction and the structure factor, without an a priori assumption of quasi-isotropy in the velocity distribution function. The model, which contains no free parameters and accounts for both coherent scattering and liquid phase screening effects, was found to reproduce well the experimental drift velocities and characteristic energies.

  20. Electron scattering and transport in liquid argon.

    PubMed

    Boyle, G J; McEachran, R P; Cocks, D G; White, R D

    2015-04-21

    The transport of excess electrons in liquid argon driven out of equilibrium by an applied electric field is revisited using a multi-term solution of Boltzmann's equation together with ab initio liquid phase cross-sections calculated using the Dirac-Fock scattering equations. The calculation of liquid phase cross-sections extends previous treatments to consider multipole polarisabilities and a non-local treatment of exchange, while the accuracy of the electron-argon potential is validated through comparison of the calculated gas phase cross-sections with experiment. The results presented highlight the inadequacy of local treatments of exchange that are commonly used in liquid and cluster phase cross-section calculations. The multi-term Boltzmann equation framework accounting for coherent scattering enables the inclusion of the full anisotropy in the differential cross-section arising from the interaction and the structure factor, without an a priori assumption of quasi-isotropy in the velocity distribution function. The model, which contains no free parameters and accounts for both coherent scattering and liquid phase screening effects, was found to reproduce well the experimental drift velocities and characteristic energies. PMID:25903897

  1. Introduction to Nonequilibrium Statistical Mechanics with Quantum Field Theory

    NASA Astrophysics Data System (ADS)

    Kita, T.

    2010-04-01

    microscopically with quantum field theory, including fluctuations. We also discuss a derivation of the quantum transport equations for electrons in electromagnetic fields based on the gauge-invariant Wigner transformation so that the Lorentz force is reproduced naturally. As for (iii), the Gibbs entropy of equilibrium statistical mechanics suffers from the flaw that it does not evolve in time. We show here that a microscopic expression of nonequilibrium dynamical entropy can be derived from the quantum transport equations so as to be compatible with the law of increase in entropy as well as equilibrium statistical mechanics.

  2. Electronic and thermoelectric transport properties for an armchair graphene-silicene-graphene heterojunction modulated by external field

    NASA Astrophysics Data System (ADS)

    Zhou, Benhu; Zhou, Benliang; Zeng, Yangsu; Zhou, Guanghui; Duan, Manyi

    2016-08-01

    We analytically investigate effective spin-orbit coupling (SOC) and potential energy on electronic and thermoelectric transport properties for a graphene-silicene-graphene (GSG) heterojunction with armchair-edge nanoribbons using nonequilibrium Green's function method. The calculation shows that the transmission coefficient T and the charge Seebeck coefficient SC for armchair-edge GSG junctions display the oscillatory behavior and depend sensitively on both effective SOC λSO and the potential energy V0. Compared with zigzag-edge GSG heterojunctions, armchair-edge GSG heterojunctions are found to posses superior thermoelectric performance, their charge Seebeck coefficients can be improved by one order of magnitude.

  3. Electronic transport through carbon nanotubes - effect of contacts, topological defects, dopants and chemisorbed impurities

    SciTech Connect

    Maiti, A; Hoekstra, J; Andzelm, J; Govind, N; Ricca, A; Svizhenko, A; Mehrez, H; Anantram, M P

    2005-02-11

    Electronics based on carbon nanotubes (CNT) has received a lot of attention recently because of its tremendous application potential, such as active components and interconnects in nanochips, nanoelectromechanical systems (NEMS), display devices, and chemical and biological sensors. However, as with most nanoelectronic systems, successful commercial deployment implies structural control at the molecular level. To this end, it is clearly necessary to understand the effect of contacts, topological defects, dopants, and chemisorbed atoms and molecules on the electronic transport through CNT's. This paper summarizes our computational efforts to address some of the above questions. Examples include: wetting properties and bonding strength of metal contacts on the CNT surface, the effect of Stone-Wales defects on the chemisorption of O{sub 2} and NH3, and how such chemisorbed species and defects effect the electronic transmission and conductance. Our approach is based on first-principles density functional theory (DFT) to compute equilibrium structures, and nonequilibrium Green's function (NEGF) methods, using both DFT and semi-empirical tight-binding formalisms, for computing electronic transport properties.

  4. Effect of interfaces on electron transport properties of MoS2-Au Contacts

    NASA Astrophysics Data System (ADS)

    Aminpour, Maral; Hapala, Prokop; Le, Duy; Jelinek, Pavel; Rahman, Talat S.; Rahman's Group Collaboration; Nanosurf Lab Collaboration

    2014-03-01

    Single layer MoS2 is a promising material for future electronic devices such as transistors since it has good transport characteristics with mobility greater than 200 cm-1V-1s-1 and on-off current ratios up to 108. However, before MoS2 can become a mainstream electronic material for the semiconductor industry, the design of low resistive metal-semiconductor junctions as contacts of the electronic devices needs to be addressed and studied systematically. We have examined the effect of Au contacts on the electronic transport properties of single layer MoS2 using density functional theory in combination with the non-equilibrium Green's function method. The Schottky barrier between Au contact and MoS2, transmission spectra, and I-V curves will be reported and discussed as a function of MoS2 and Au interfaces of varying geometry. This work is supported in part by the US Department of Energy under grant DE-FG02-07ER15842.

  5. Nonequilibrium green function approach to elastic and inelastic spin-charge transport in topological insulator-based heterostructures and magnetic tunnel junctions

    NASA Astrophysics Data System (ADS)

    Mahfouzi, Farzad

    Current and future technological needs increasingly motivate the intensive scientific research of the properties of materials at the nano-scale. One of the most important domains in this respect at present concerns nano-electronics and its diverse applications. The great interest in this domain arises from the potential reduction of the size of the circuit components, maintaining their quality and functionality, and aiming at greater efficiency, economy, and storage characteristics for the corresponding physical devices. The aim of this thesis is to present a contribution to the analysis of the electronic charge and spin transport phenomena that occur at the quantum level in nano-structures. This thesis spans the areas of quantum transport theory through time-dependent systems, electron-boson interacting systems and systems of interest to spintronics. A common thread in the thesis is to develop the theoretical foundations and computational algorithms to numerically simulate such systems. In order to optimize the numerical calculations I resort to different techniques (such as graph theory in finding inverse of a sparse matrix, adaptive grids for integrations and programming languages (e.g., MATLAB and C++) and distributed computing tools (MPI, CUDA). Outline of the Thesis: After giving an introduction to the topics covered in this thesis in Chapter 1, I present the theoretical foundations to the field of non-equilibrium quantum statistics in Chapter 2. The applications of this formalism and the results are covered in the subsequent chapters as follows: Spin and charge quantum pumping in time-dependent systems: Covered in Chapters 3, 4 and 5, this topics was initially motivated by experiments on measuring voltage signal from a magnetic tunnel junction (MTJ) exposed to a microwave radiation in ferromagnetic resonance (FMR) condition. In Chapter 3 we found a possible explanation for the finite voltage signal measured from a tunnel junction consisting of only a single

  6. Time-dependent electron transport in HgTe/CdTe quantum wells

    NASA Astrophysics Data System (ADS)

    Ding, Kai-He; Zhou, Guanghui

    2014-02-01

    Based on the Floquet theory and Keldysh's nonequilibrium Green's function methods, we study the electron transport through the HgTe/CdTe quantum wells (QWs) irradiated by a monochromatic laser field. We find that when the laser field is applied, the edge states are split into a series of sidebands. When the Fermi level lies among these sidebands, the quantized plateau of the conductance is destroyed. Instead, the conductance versus the radiation frequency exhibits the successive oscillation peaks corresponding to the resonant tunneling through the sidebands of the edge states. The resonant interaction between the quasiparticles and the radiation field opens the gaps in the crossing region of the sidebands, which can be tuned by the radiation strength and frequency. This leads to the shift of the oscillation peaks in the conductance. We also show that the amplitudes of the oscillation peaks in the conductance are governed by the radiation strength and frequency.

  7. Structural, electronic, mechanical, and transport properties of phosphorene nanoribbons: Negative differential resistance behavior

    NASA Astrophysics Data System (ADS)

    Maity, Ajanta; Singh, Akansha; Sen, Prasenjit; Kibey, Aniruddha; Kshirsagar, Anjali; Kanhere, Dilip G.

    2016-08-01

    Structural, electronic, mechanical, and transport properties of two different types of phosphorene nanoribbons are calculated within the density functional theory and nonequilibrium Green's function formalisms. Armchair nanoribbons turn out to be semiconductors at all widths considered. Zigzag nanoribbons are metallic in their layer-terminated structure, but undergo Peierls-like transition at the edges. Armchair nanoribbons have smaller Young's modulus compared to a monolayer, while zigzag nanoribbons have larger Young's modulus. Edge reconstruction further increases the Young's modulus of zigzag nanoribbons. A two-terminal device made of zigzag nanoribbons show negative differential resistance behavior that is robust with respect to edge reconstruction. We have also calculated the I -V characteristics for two nonzero gate voltages. The results show that the zigzag nanoribbons display strong p -type character.

  8. Electronic transport in large systems through a QUAMBO-NEGF approach: Application to atomic carbon chains

    NASA Astrophysics Data System (ADS)

    Fang, X. W.; Zhang, G. P.; Yao, Y. X.; Wang, C. Z.; Ding, Z. J.; Ho, K. M.

    2011-10-01

    The conductance of single-atom carbon chain (SACC) between two zigzag graphene nanoribbons (GNR) is studied by an efficient scheme utilizing tight-binding (TB) parameters generated via quasi-atomic minimal basis set orbitals (QUAMBOs) and non-equilibrium Green's function (NEGF). Large systems (SACC contains more than 50 atoms) are investigated and the electronic transport properties are found to correlate with SACC's parity. The SACCs provide a stable off or on state in broad energy region (0.1-1 eV) around Fermi energy. The off state is not sensitive to the length of SACC while the corresponding energy region decreases with the increase of the width of GNR.

  9. Nonequilibrium segregation and phase instability in alloy films during elevated-temperature irradiation in a high-voltage electron microscope

    SciTech Connect

    Lam, N.Q.; Okamoto, P.R.

    1984-05-01

    The effects of defect-production rate gradients, caused by the radial nonuniformity in the electron flux distribution, on solute segregation and phase stability in alloy films undergoing high-voltage electron-microscope (HVEM) irradiation at high temperatures are assessed. Two-dimensional (axially symmetric) compositional redistributions were calculated, taking into account both axial and transverse radial defect fluxes. It was found that when highly focused beams were employed radiation-induced segregation consisted of two stages: dominant axial segregation at the film surfaces at short irradiation times and competitive radial segregation at longer times. The average alloy composition within the irradiated region could differ greatly from that irradiated with a uniform beam, because of the additional atom transport from or to the region surrounding the irradiated zone under the influence of radial fluxes. As a result, damage-rate gradient effects must be taken into account when interpreting in-situ HVEM observations of segregation-induced phase instabilities. The theoretical predictions are compared with experimental observations of the temporal and spatial dependence of segregation-induced precipitation in thin films of Ni-Al, Ni-Ge and Ni-Si solid solutions.

  10. Vibrationally dependent electron-electron interactions in resonant electron transport through single-molecule junctions

    NASA Astrophysics Data System (ADS)

    Erpenbeck, A.; Härtle, R.; Bockstedte, M.; Thoss, M.

    2016-03-01

    We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the molecular bridge. Within an effective-model Hamiltonian approach for a molecule with multiple electronic states, this requires to extend the commonly used model and include vibrationally dependent electron-electron interaction. We use Born-Markov master equation methods and consider selected models to exemplify the effect of the additional interaction on the transport characteristics of a single-molecule junction. In particular, we show that it has a significant influence on local cooling and heating mechanisms, it may result in negative differential resistance, and it may cause pronounced asymmetries in the conductance map of a single-molecule junction.

  11. Nonequilibrium radiative hypersonic flow simulation

    NASA Astrophysics Data System (ADS)

    Shang, J. S.; Surzhikov, S. T.

    2012-08-01

    Nearly all the required scientific disciplines for computational hypersonic flow simulation have been developed on the framework of gas kinetic theory. However when high-temperature physical phenomena occur beneath the molecular and atomic scales, the knowledge of quantum physics and quantum chemical-physics becomes essential. Therefore the most challenging topics in computational simulation probably can be identified as the chemical-physical models for a high-temperature gaseous medium. The thermal radiation is also associated with quantum transitions of molecular and electronic states. The radiative energy exchange is characterized by the mechanisms of emission, absorption, and scattering. In developing a simulation capability for nonequilibrium radiation, an efficient numerical procedure is equally important both for solving the radiative transfer equation and for generating the required optical data via the ab-initio approach. In computational simulation, the initial values and boundary conditions are paramount for physical fidelity. Precise information at the material interface of ablating environment requires more than just a balance of the fluxes across the interface but must also consider the boundary deformation. The foundation of this theoretic development shall be built on the eigenvalue structure of the governing equations which can be described by Reynolds' transport theorem. Recent innovations for possible aerospace vehicle performance enhancement via an electromagnetic effect appear to be very attractive. The effectiveness of this mechanism is dependent strongly on the degree of ionization of the flow medium, the consecutive interactions of fluid dynamics and electrodynamics, as well as an externally applied magnetic field. Some verified research results in this area will be highlighted. An assessment of all these most recent advancements in nonequilibrium modeling of chemical kinetics, chemical-physics kinetics, ablation, radiative exchange

  12. Designing a beam transport system for RHIC's electron lens

    SciTech Connect

    Gu, X.; Pikin, A.; Okamura, M.; Fischer, W.; Luo, Y.; Gupta, R.; Hock, J.; Raparia, D.

    2011-03-28

    We designed two electron lenses to apply head-on beam-beam compensation for RHIC; they will be installed near IP10. The electron-beam transport system is an important subsystem of the entire electron-lens system. Electrons are transported from the electron gun to the main solenoid and further to the collector. The system must allow for changes of the electron beam size inside the superconducting magnet, and for changes of the electron position by 5 mm in the horizontal- and vertical-planes.

  13. INTRODUCTION: Nonequilibrium Processes in Plasmas

    NASA Astrophysics Data System (ADS)

    Petrović, Zoran; Marić, Dragana; Malović, Gordana

    2009-07-01

    cosmos collapsed from the uniform plasma stage into stars and empty space, practically nothing is in real equilibrium only in local equilibrium. How wrong we were. As our focus turned to anti particles, positrons and positronium, we realized that even in those early stages there was major non-equilibrium between matter and anti matter originating from the earliest stages of the Big Bang. Thus it is safe to correct the famous quote by the renowned natural philosopher Sheldon Cooper into: 'If you know the laws of [non-equilibrium] physics anything is possible'. From the matter-anti-matter ratio in the universe to life itself. But do we really need such farfetched introductory remarks to justify our scientific choices? It suffices to focus on non-equilibrium plasmas and transport of pollutants in the air and see how many new methods for diagnostics and treatment have been proposed for medicine in the past 10 years. So in addition to the past major achievements such as plasma etching for integrated circuit production, the field is full of possibilities and truly, almost anything is possible. We hope that some of the papers presented here summarize well how we learn about the laws of non-equilibrium physics in the given context of plasmas and air pollution and how we open new possibilities for further understanding and further applications. A wide range of topics is covered in this volume. This time we start with elementary collisional processes and a review of the data for excitation of polyatomic molecules obtained by the binary collision experiments carried out at the Institute of Physics in Belgrade by the group of Bratislav Marinković. A wide range of activities on the foundation of gaseous positronics ranging from new measurements in the binary regime to the simulation of collective transport in dense gases is presented by James Sullivan and coworkers. This work encompasses three continents, half a dozen groups and several lectures at the workshops while also covering

  14. High throughput ab initio modeling of charge transport for bio-molecular-electronics

    NASA Astrophysics Data System (ADS)

    Bruque, Nicolas Alexander

    2009-12-01

    Self-assembled nanostructures, composed of inorganic and organic materials, have multiple applications in the fields of engineering and nanotechnology. Experimental research using nanoscaled materials, such as semiconductor/metallic nanocrystals, nanowires (NW), and carbon nanotube (CNT)-molecular systems have potential applications in next generation nano electronic devices. Many of these molecular systems exhibit electronic device functionality. However, experimental analytical techniques to determine how the chemistry and geometry affects electron transport through these devices does not yet exist. Using theory and modeling, one can approximate the chemistry and geometry at the atomic level and also determine how the chemistry and geometry governs electron current. Nanoelectronic devices however, contain several thousand atoms which makes quantum modeling difficult. Popular atomistic modeling approaches are capable of handling small molecular systems, which are of scientific interest, but have little engineering value. The lack of large scale modeling tools has left the scientific and engineering community with a limited ability to understand, explore, and design complex systems of engineering interest. To address these issues, I have developed a high performance general quantum charge transport model based on the non-equilibrium Green function (NEGF) formalism using density functional theory (DFT) as implemented in the FIREBALL software. FIREBALL is a quantum molecular dynamics code which has demonstrated the ability to model large molecular systems. This dissertation project of integrating NEGF into FIREBALL provides researchers with a modeling tool capable of simulating charge current in large inorganic/organic systems. To provide theoretical support for experimental efforts, this project focused on CNT-molecular systems, which includes the discovery of a CNT-molecular resonant tunneling diode (RTD) for electronic circuit applications. This research also

  15. Transition in electron transport in a cylindrical Hall thruster

    SciTech Connect

    Parker, J. B.; Raitses, Y.; Fisch, N. J.

    2010-08-30

    Through the use of high-speed camera and Langmuir probe measurements in a cylindrical Hall thruster, we report the discovery of a rotating spoke of increased plasma density and light emission which correlates with increased electron transport across the magnetic field. As cathode electron emission is increased, a sharp transition occurs where the spoke disappears and electron transport decreases. This suggests that a significant fraction of the electron current might be directed through the spoke.

  16. Transition in Electron Transport in a Cylindrical Hall Thruster

    SciTech Connect

    J.B. Parker, Y. Raitses, and N.J. Fisch

    2010-06-02

    Through the use of high-speed camera and Langmuir probe measurements in a cylindrical Hall thruster, we report the discovery of a rotating spoke of increased plasma density and light emission which correlates with increased electron transport across the magnetic field. As cathode electron emission is increased, a sharp transition occurs where the spoke disappears and electron transport decreases. This suggests that a significant fraction of the electron current might be directed through the spoke.

  17. Fano Antiresonance and Kondo Resonance for Electronic Transport Through a Laterally Coupled Carbon-Nanotube Quantum-Dot System

    NASA Astrophysics Data System (ADS)

    Huo, Dong-Ming

    2015-10-01

    We present nonequilibrium Green function calculations for electronic transport through a laterally coupled carbon-nanotube quantum-dot system. In this system, a one-dimensional double carbon nanotube quantum dot attached to polarised electrodes forms a main channel for electronic tunnelling. Each carbon nanotube quantum dot in the main channel couples to a dangling carbon nanotube quantum dot. Then, the conductance spectrum is calculated. The insulating band and resonance peak in this spectrum, due to Fano antiresonance and Kondo resonance, are discussed. The intradot electron's Coulomb interaction effect on the insulating band is also investigated. By controlling the coupling coefficient between the quantum dots, we can realise mutual transformation between Kondo resonance and Fano antiresonance at the Fermi level. The spin-orbit coupling and magnetic field's influence on the Kondo resonance peak are discussed in detail. Finally, spin magnetic moment and orbital magnetic moment of electrons in the quantum dot by applying parallel magnetic field are also predicted.

  18. Nonequilibrium detonation of composite explosives

    SciTech Connect

    Nichols III, A.L.

    1997-07-01

    The effect of nonequilibrium diffusional flow on detonation velocities in composite explosives is examined. Detonation conditions are derived for complete equilibrium, temperature and pressure equilibrium, and two forms of pressure equilibrium. Partial equilibria are associated with systems which have not had sufficient time for transport to smooth out the gradients between spatially separate regions. The nonequilibrium detonation conditions are implemented in the CHEQ equation of state code. We show that the detonation velocity decreases as the non-chemical degrees of freedom of the explosive are allowed to equilibrate. It is only when the chemical degrees of freedom are allowed to equilibrate that the detonation velocity increases.

  19. The induction of microsomal electron transport enzymes.

    PubMed

    Waterman, M R; Estabrook, R W

    1983-01-01

    Liver endoplasmic reticulum contains as NADPH-dependent electron transport complex where the family of hemeproteins, termed cytochrome P-450, serve as catalysts for the oxidation of a variety of different organic chemicals. The content and inventory of the types of cytochrome P-450 is readily modified following in vivo treatment of animals with 'inducing agents' such as barbiturates, steroids and polycyclic hydrocarbons. Recent studies have applied the methods of molecular biology to evaluate changes in the transcription and translation of genomic information occurring concomitant with the initiation of synthesis of various types of cytochrome P-450. The ability to isolate unique cytochrome P-450 proteins and to prepare specific antibodies now permits the study of in vitro translation of mRNA and the preparation of specific cDNAs. The present review summarizes the historic background leading to current concepts of cytochrome P-450 induction and describes recent advances in our knowledge of the regulation of cytochrome P-450 synthesis in the liver. PMID:6353196

  20. Electron transport through functionalized carbon nanotubes

    NASA Astrophysics Data System (ADS)

    Bruque, Nicolas; Pandey, Rajeev; Khalid Ashraf, Md.; Lake, Roger

    2008-03-01

    Single molecule functionalization of single walled carbon nanotubes (CNT)s by B. R. Goldsmith, et. al. [1] and single molecule bridges of single wall CNTs by X. Guo, et. al. [2] are elegant examples of CNT contacts to individual molecules for electronic applications. CNTs are of the same physical size as the molecule they contact providing a well-defined covalent bond between CNT electrodes and a molecule. The above two systems are studied to determine how a chemical absorbate and linker influence transport through metallic CNTs. The first system consists of a stand alone metallic CNT with a single oxygen adsorption site, matching a proposed final chemical process for a HNO3 oxidation and reduction process. The second system consists of a CNT-Amide-(CH)n-Amide-CNT structure in which both CNTs are metallic. Transmission calculations, using our DFT (FIREBALL)-NEGF code show that the amide linker suppresses transmission compared to a direct CNT-polyene linkage studied in [3]. 1. B. R. Goldsmith, et. al., Science, 315, 77 (2007). 2. X. Guo, et. al. Science, 311, 356 (2006). 3. N. Bruque, et. al. Phys. Rev. B, 76, 205322 (2007).

  1. Electronic and Ionic Transport Dynamics in Organolead Halide Perovskites.

    PubMed

    Li, Dehui; Wu, Hao; Cheng, Hung-Chieh; Wang, Gongming; Huang, Yu; Duan, Xiangfeng

    2016-07-26

    Ion migration has been postulated as the underlying mechanism responsible for the hysteresis in organolead halide perovskite devices. However, the electronic and ionic transport dynamics and how they impact each other in organolead halide perovskites remain elusive to date. Here we report a systematic investigation of the electronic and ionic transport dynamics in organolead halide perovskite microplate crystals and thin films using temperature-dependent transient response measurements. Our study reveals that thermally activated ionic and electronic conduction coexist in perovskite devices. The extracted activation energies suggest that the electronic transport is easier, but ions migrate harder in microplates than in thin films, demonstrating that the crystalline quality and grain boundaries can fundamentally modify electronic and ionic transport in perovskites. These findings offer valuable insight on the electronic and ionic transport dynamics in organolead halide perovskites, which is critical for optimizing perovskite devices with reduced hysteresis and improved stability and efficiency. PMID:27315525

  2. I V characteristic of electronic transport through a quantum dot chain: The role of antiresonance

    NASA Astrophysics Data System (ADS)

    Liu, Yu; Zheng, Yisong; Gong, Weijiang; Lü, Tianquan

    2006-12-01

    The I V spectrum of electronic transport through a quantum dot chain is calculated by means of the nonequilibrium Green function technique. In such a system, two arbitrary quantum dots are connected with two electron reservoirs through leads. When the dot-lead coupling is very weak, a series of discrete resonant peaks in electron transmission function cause staircase-like I V characteristic. On the contrary, in the relatively strong dot-lead coupling regime, stairs in the I V spectrum due to resonance vanish. However, when there are some dangling quantum dots in the chain outside two leads, the antiresonance which corresponds to the zero points of electron transmission function brings about novel staircase characteristic in the I V spectrum. Moreover, two features in the I V spectrum arising from the antiresonance are pointed out, which are significant for possible device applications. One is the multiple negative differential conductance regions, and another is regarding to create a highly spin-polarized current through the quantum dot chain by the interplay of the resonance and antiresonance. Finally, we focus on the role that the many-body effect plays on the antiresonance. Our result is that the antiresonance remains when the electron interaction is considered to the second order approximation.

  3. Full counting statistics of vibrationally assisted electronic conduction: Transport and fluctuations of thermoelectric efficiency

    NASA Astrophysics Data System (ADS)

    Agarwalla, Bijay Kumar; Jiang, Jian-Hua; Segal, Dvira

    2015-12-01

    We study the statistical properties of charge and energy transport in electron conducting junctions with electron-phonon interactions, specifically, the thermoelectric efficiency and its fluctuations. The system comprises donor and acceptor electronic states, representing a two-site molecule or a double-quantum-dot system. Electron transfer between metals through the two molecular sites is coupled to a particular vibrational mode which is taken to be either harmonic or anharmonic, a truncated (two-state) spectrum. Considering these models we derive the cumulant generating function in steady state for charge and energy transfer, correct to second order in the electron-phonon interaction, but exact to all orders in the metal-molecule coupling strength. This is achieved by using the nonequilibrium Green's function approach (harmonic mode) and a kinetic quantum master-equation method (anharmonic mode). From the cumulant generating function we calculate the charge current and its noise and the large-deviation function for the thermoelectric efficiency. We demonstrate that at large bias the charge current, differential conductance, and the current noise can identify energetic and structural properties of the junction. We further examine the operation of the junction as a thermoelectric engine and show that while the macroscopic thermoelectric efficiency is indifferent to the nature of the mode (harmonic or anharmonic), efficiency fluctuations do reflect this property.

  4. Effect of compression on the electronic, optical and transport properties of MoS2/graphene-based junctions

    NASA Astrophysics Data System (ADS)

    Ghorbani-Asl, Mahdi; Bristowe, Paul D.; Koziol, K.; Heine, Thomas; Kuc, Agnieszka

    2016-06-01

    Electronic, optical and transport properties of the MoS2/graphene heterostructure have been investigated as function of applied uniaxial compression normal to the interface plane using first principles calculations and a non-equilibrium Green’s function approach. The results show that a small compressive load (∼1 GPa) can open up the band gap (∼12 meV), reduce the optical absorption coefficient (∼7%), redshift the absorption spectrum, and create non-Ohmic I –V characteristics that depend on the magnitude of applied bias. This suggests that graphene/MoS2 heterostructure can be suitable for electromechanical and photomechanical devices where the electronic, optical and transport properties can be tuned by an appropriate application of bias and mechanical deformations.

  5. Nonequilibrium thermodynamics of an interface

    NASA Astrophysics Data System (ADS)

    Schweizer, Marco; Öttinger, Hans Christian; Savin, Thierry

    2016-05-01

    Interfacial thermodynamics has deep ramifications in understanding the boundary conditions of transport theories. We present a formulation of local equilibrium for interfaces that extends the thermodynamics of the "dividing surface," as introduced by Gibbs, to nonequilibrium settings such as evaporation or condensation. By identifying the precise position of the dividing surface in the interfacial region with a gauge degree of freedom, we exploit gauge-invariance requirements to consistently define the intensive variables for the interface. The model is verified under stringent conditions by employing high-precision nonequilibrium molecular-dynamics simulations of a coexisting vapor-liquid Lennard-Jones fluid. We conclude that the interfacial temperature is determined using the surface tension as a "thermometer," and it can be significantly different from the temperatures of the adjacent phases. Our findings lay foundations for nonequilibrium interfacial thermodynamics.

  6. Nonequilibrium thermodynamics of an interface.

    PubMed

    Schweizer, Marco; Öttinger, Hans Christian; Savin, Thierry

    2016-05-01

    Interfacial thermodynamics has deep ramifications in understanding the boundary conditions of transport theories. We present a formulation of local equilibrium for interfaces that extends the thermodynamics of the "dividing surface," as introduced by Gibbs, to nonequilibrium settings such as evaporation or condensation. By identifying the precise position of the dividing surface in the interfacial region with a gauge degree of freedom, we exploit gauge-invariance requirements to consistently define the intensive variables for the interface. The model is verified under stringent conditions by employing high-precision nonequilibrium molecular-dynamics simulations of a coexisting vapor-liquid Lennard-Jones fluid. We conclude that the interfacial temperature is determined using the surface tension as a "thermometer," and it can be significantly different from the temperatures of the adjacent phases. Our findings lay foundations for nonequilibrium interfacial thermodynamics. PMID:27300960

  7. Nonequilibrium green function approach to elastic and inelastic spin-charge transport in topological insulator-based heterostructures and magnetic tunnel junctions

    NASA Astrophysics Data System (ADS)

    Mahfouzi, Farzad

    Current and future technological needs increasingly motivate the intensive scientific research of the properties of materials at the nano-scale. One of the most important domains in this respect at present concerns nano-electronics and its diverse applications. The great interest in this domain arises from the potential reduction of the size of the circuit components, maintaining their quality and functionality, and aiming at greater efficiency, economy, and storage characteristics for the corresponding physical devices. The aim of this thesis is to present a contribution to the analysis of the electronic charge and spin transport phenomena that occur at the quantum level in nano-structures. This thesis spans the areas of quantum transport theory through time-dependent systems, electron-boson interacting systems and systems of interest to spintronics. A common thread in the thesis is to develop the theoretical foundations and computational algorithms to numerically simulate such systems. In order to optimize the numerical calculations I resort to different techniques (such as graph theory in finding inverse of a sparse matrix, adaptive grids for integrations and programming languages (e.g., MATLAB and C++) and distributed computing tools (MPI, CUDA). Outline of the Thesis: After giving an introduction to the topics covered in this thesis in Chapter 1, I present the theoretical foundations to the field of non-equilibrium quantum statistics in Chapter 2. The applications of this formalism and the results are covered in the subsequent chapters as follows: Spin and charge quantum pumping in time-dependent systems: Covered in Chapters 3, 4 and 5, this topics was initially motivated by experiments on measuring voltage signal from a magnetic tunnel junction (MTJ) exposed to a microwave radiation in ferromagnetic resonance (FMR) condition. In Chapter 3 we found a possible explanation for the finite voltage signal measured from a tunnel junction consisting of only a single

  8. Parameters describing nonequilibrium transport of polycyclic aromatic hydrocarbons through contaminated soil columns: Estimability analysis, correlation, and optimization

    NASA Astrophysics Data System (ADS)

    Ngo, Viet V.; Michel, Julien; Gujisaite, Valérie; Latifi, Abderrazak; Simonnot, Marie-Odile

    2014-03-01

    The soil and groundwater at former industrial sites polluted by polycyclic aromatic hydrocarbons (PAHs) produce a very challenging environmental issue. The description of PAH transport by means of mathematical models is therefore needed for risk assessment and remediation strategies at these sites. Due to the complexity of release kinetics and transport behavior of the PAHs in the aged contaminated soils, their transport is usually evaluated at the laboratory scale. Transport parameters are then estimated from the experimental data via the inverse method. To better assess the uncertainty of optimized parameters, an estimability method was applied to firstly investigate the information content of experimental data and the possible correlations among parameters in the two-site sorption model. These works were based on the concentrations of three PAHs, Acenaphthene (ACE), Fluoranthene (FLA) and Pyrene (PYR), in the leaching solutions of the experiments under saturated and unsaturated flow conditions.

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

    SciTech Connect

    Zhou, Y. F.; Wang, B.; Yu, Y. J.; Wei, Y. D. E-mail: jianwang@hku.hk; Xian, H. M.; Wang, J. E-mail: jianwang@hku.hk

    2015-03-14

    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.

  10. Coronal and interplanetary transport of solar energetic protons and electrons

    NASA Astrophysics Data System (ADS)

    Wibberenz, G.; Kunow, H.; Iwers, B.; Kecskemety, K.; Somogyi, A.

    1989-09-01

    Data from the Helios 1 and 2 and the Prognoz 6 spacecraft are used to separate coronal and interplanetary propagation effects for two solar particle events on December 27, 1977 and January 1, 1978. The results confirm the concept of two different coronal propagation regimes. In both regimes electrons are transported more efficiently than protons. Possible explanations for the fast transport of electrons and the different behavior of electrons and protons are considered.

  11. Streamer-induced transport in electron temperature gradient turbulence

    SciTech Connect

    Hauff, T.; Jenko, F.

    2009-10-15

    The question if and how streamers (i.e., radially elongated vortices) can lead to an enhancement of the electron heat transport in electron temperature gradient turbulence is addressed. To this aim, the electrons are treated as passive tracers, and their decorrelation mechanisms with respect to the advecting electrostatic potential are studied. A substantial transport enhancement is found in a wide region of parameter space.

  12. PREFACE: Progress in Nonequilibrium Green's Functions IV

    NASA Astrophysics Data System (ADS)

    Bonitz, Michael; Balzer, Karsten

    2010-04-01

    This is the fourth volume1 of articles on the theory of Nonequilibrium Green's functions (NEGF) and their modern application in various fields such as plasma physics, semiconductor physics, molecular electronics and high energy physics. It contains 23 articles written by experts in many-body theory and quantum transport who summarize recent progress in their respective area of research. The articles are based on talks given at the interdisciplinary conference Progress in Nonequilibrium Green's functions IV which was held 17-21 August 2009 at the University of Glasgow, Scotland. This conference continues the tradition of the previous meetings which started in 1999 and which aimed at an informal exchange across field boundaries. The previous meetings and the earlier proceedings proved to be very stimulating not only for young researchers but also for experienced scientists, and we are convinced that this fourth volume will be as successful as the previous ones. As before, this volume includes only extended review-type papers which are written in a way that they are understandable to a broad interdisciplinary audience. All papers published in this volume of Journal of Physics: Conference Series have been peer reviewed through processes administrated by the Editors assuring highest scientific standards. In the review process some papers were substantially revised and improved and some were rejected. This conference would not have been possible without the remarkable work of the local organizing team around John Barker and Scott Roy and the generous financial support from the University of Glasgow and the Deutsche Forschungsgemeinschaft via SFB-Transregio 24. Michael Bonitz and Karsten Balzer Kiel, February 2010 1 The first two volumes are Progress in Nonequilibrium Green's functions, M Bonitz (ed) and Progress in Nonequilibrium Green's functions II, M Bonitz and D Semkat (eds), which were published by World Scientific (Singapore), in 2000 and 2003, respectively (ISBN

  13. Electron transport properties and spin modulation effect analysis for C60, Au@C60 and Ag@C60

    NASA Astrophysics Data System (ADS)

    Wang, Fangyuan; Li, Guiqin

    2016-04-01

    The electron transport properties of C60, Au@C60 and Ag@C60 junctions between Au electrodes are investigated with density functional theory and the first-principle nonequilibrium Greens function. Density of states and transmission possibility as functions of energy are examined, and current-voltage characteristics of all these models are calculated with and without spin correction. With spin correction, we find a spin-current difference in Au@C60 as large as an order of magnitude. It may be used to obtain high-purity arbitrary spin current. By comparing the calculation results with and without spin correction, we attribute this spin difference to the spin resonance between transmission electrons and the valence electron of endohedral Au atom.

  14. The effect of molecular mobility on electronic transport in carbon nanotube-polymer composites and networks

    NASA Astrophysics Data System (ADS)

    Shenogin, Sergei; Lee, Jonghoon; Voevodin, Andrey A.; Roy, Ajit K.

    2014-12-01

    A multiscale modeling approach to the prediction of electrical conductivity in carbon nanotube (CNT)-polymer composite materials is developed, which takes into account thermally activated molecular mobility of the matrix and the CNTs. On molecular level, a tight-binding density functional theory and non-equilibrium Green's function method are used to calculate the static electron transmission function in the contact between two metallic carbon nanotubes that corresponds to electron transport at 0 K. For higher temperatures, the statistical distribution of effective contact resistances is considered that originates from thermal fluctuations of intermolecular distances caused by molecular mobility of carbon nanotube and the polymer matrix. Based on this distribution and using effective medium theory, the temperature dependence of macroscopic electrical resistivity for CNT-polymer composites and CNT mats is calculated. The predicted data indicate that the electrical conductivity of the CNT-polymer composites increases linearly with temperature above 50 K, which is in a quantitative agreement with the experiments. Our model predicts a slight nonlinearity in temperature dependence of electric conductivity at low temperatures for percolated composites with small CNT loading. The model also explains the effect of glass transition and other molecular relaxation processes in the polymer matrix on the composite electrical conductivity. The developed multiscale approach integrates the atomistic charge transport mechanisms in percolated CNT-polymer composites with the macroscopic response and thus enables direct comparison of the prediction with the measurements of macroscopic material properties.

  15. The effect of molecular mobility on electronic transport in carbon nanotube-polymer composites and networks

    SciTech Connect

    Shenogin, Sergei; Lee, Jonghoon; Voevodin, Andrey A.; Roy, Ajit K.

    2014-12-21

    A multiscale modeling approach to the prediction of electrical conductivity in carbon nanotube (CNT)–polymer composite materials is developed, which takes into account thermally activated molecular mobility of the matrix and the CNTs. On molecular level, a tight-binding density functional theory and non-equilibrium Green's function method are used to calculate the static electron transmission function in the contact between two metallic carbon nanotubes that corresponds to electron transport at 0 K. For higher temperatures, the statistical distribution of effective contact resistances is considered that originates from thermal fluctuations of intermolecular distances caused by molecular mobility of carbon nanotube and the polymer matrix. Based on this distribution and using effective medium theory, the temperature dependence of macroscopic electrical resistivity for CNT-polymer composites and CNT mats is calculated. The predicted data indicate that the electrical conductivity of the CNT-polymer composites increases linearly with temperature above 50 K, which is in a quantitative agreement with the experiments. Our model predicts a slight nonlinearity in temperature dependence of electric conductivity at low temperatures for percolated composites with small CNT loading. The model also explains the effect of glass transition and other molecular relaxation processes in the polymer matrix on the composite electrical conductivity. The developed multiscale approach integrates the atomistic charge transport mechanisms in percolated CNT-polymer composites with the macroscopic response and thus enables direct comparison of the prediction with the measurements of macroscopic material properties.

  16. Electron transient transport in CdTe polycrystalline films

    NASA Astrophysics Data System (ADS)

    Ramírez-Bon, R.; Sánchez-Sinencio, F.; González de la Cruz, G.; Zelaya, O.

    1991-11-01

    Electron transient currents between coplanar electrodes have been measured in intrinsic polycrystalline films of CdTe, by means of the time of flight technique. The experimental results: electron transient current vs time, transit time vs voltage and the temperature dependence of the electron drift mobility, show features characteristics of dispersive electrical transport similar to that observed in disordered solids.

  17. Comparison of inelastic and quasielastic scattering effects on nonlinear electron transport in quantum wires

    NASA Astrophysics Data System (ADS)

    Huang, Danhong; Gumbs, Godfrey

    2010-05-01

    When impurity and phonon scattering coexist, the Boltzmann equation has been solved accurately for nonlinear electron transport in a quantum wire. Based on the calculated nonequilibrium distribution of electrons in momentum space, the scattering effects on both the nondifferential (for a fixed dc field) and differential (for a fixed temperature) mobilities of electrons as functions of temperature and dc field have been demonstrated. The nondifferential mobility of electrons is switched from a linearly increasing function of temperature to a paraboliclike temperature dependence as the quantum wire is tuned from an impurity-dominated system to a phonon-dominated one, as described by Fang et al. [Phys. Rev. B 78, 205403 (2008)]. In addition, a maximum has been obtained in the dc field dependence of the differential mobility of electrons. The low-field differential mobility is dominated by the impurity scattering, whereas the high-field differential mobility is limited by the phonon scattering as described by Hauser et al. [Semicond. Sci. Technol. 9, 951 (1994)]. Once a quantum wire is dominated by quasielastic scattering, the peak of the momentum-space distribution function becomes sharpened and both tails of the equilibrium electron distribution centered at the Fermi edges are raised by the dc field after a redistribution of the electrons is fulfilled in a symmetric way in the low-field regime. If a quantum wire is dominated by inelastic scattering, on the other hand, the peak of the momentum-space distribution function is unchanged while both shoulders centered at the Fermi edges shift leftward correspondingly with increasing dc field through an asymmetric redistribution of the electrons even in low-field regime as described by Wirner et al. [Phys. Rev. Lett. 70, 2609 (1993)].

  18. Electron Transport Through Josephson Junction Containing a Dimeric Structure

    NASA Astrophysics Data System (ADS)

    Val'kov, V. V.; Aksenov, S. V.

    2016-02-01

    The dc Josephson effect in a superconductor/dimeric molecule/superconductor junction has been investigated by means of the nonequilibrium Green's function method and the Keldysh diagram technique. The application of the atomic representation has allowed to simplify considerably the computation of the supercurrent and occupation numbers and receive the general expressions which take into account all processes of the Andreev reflection in the loopless approach. It is significant that the expressions for the current and occupation numbers are valid for different multilevel structures in the Josephson junction. The sf-exchange interaction between the electron spin and the spins of the dimer leads to the suppression of the critical current due to a new set of Andreev bound states.

  19. Relativistic Electron Transport Through Carbon Foils

    NASA Astrophysics Data System (ADS)

    Seliger, M.; Takasi, K.; Reinhold, C. O.; Takabayashi, Y.; Ito, T.; Komaki, K.; Azuma, T.; Yamazaki, Y.; Yamazaki, Y.

    We present a theoretical study of convoy electron emission resulting from transmission of relativistic 390 MeV/amu Ar17+ ions through carbon foils of various thicknesses. Our approach is based on a Langevin equation describing the random walk of the electron initially bound to the argon nucleus and later in the continuum. The calculated spectra of ejected electrons in the forward direction exhibit clear signatures of multiple scattering and are found to be in good agreement with recent experimental data.

  20. Terahertz electromodulation spectroscopy of electron transport in GaN

    SciTech Connect

    Engelbrecht, S. G.; Arend, T. R.; Kersting, R.; Zhu, T.; Kappers, M. J.

    2015-03-02

    Time-resolved terahertz (THz) electromodulation spectroscopy is applied to investigate the high-frequency transport of electrons in gallium nitride at different doping concentrations and densities of threading dislocations. At THz frequencies, all structures reveal Drude transport. The analysis of the spectral response provides the fundamental transport properties, such as the electron scattering time and the electrons' conductivity effective mass. We observe the expected impact of ionized-impurity scattering and that scattering at threading dislocations only marginally affects the high-frequency mobility.

  1. Spin transport in tilted electron vortex beams

    NASA Astrophysics Data System (ADS)

    Basu, Banasri; Chowdhury, Debashree

    2014-12-01

    In this paper we have enlightened the spin related issues of tilted Electron vortex beams. We have shown that in the skyrmionic model of electron we can have the spin Hall current considering the tilted type of electron vortex beam. We have considered the monopole charge of the tilted vortex as time dependent and through the time variation of the monopole charge we can explain the spin Hall effect of electron vortex beams. Besides, with an external magnetic field we can have a spin filter configuration.

  2. Non-nuclear electron transport channels in hollow molecules

    NASA Astrophysics Data System (ADS)

    Zhao, Jin; Petek, Hrvoje

    2014-08-01

    Electron transport in inorganic semiconductors and metals occurs through delocalized bands formed by overlapping electron orbitals. Strong correlation of electronic wave functions with the ionic cores couples the electron and lattice motions, leading to efficient interaction and scattering that degrades coherent charge transport. By contrast, unoccupied electronic states at energies near the vacuum level with diffuse molecular orbitals may form nearly-free-electron bands with density maxima in non-nuclear interstitial voids, which are subject to weaker electron-phonon interaction. The position of such bands typically above the frontier orbitals, however, renders them unstable with respect to electronic interband relaxation and therefore unsuitable for charge transport. Through electronic-structure calculations, we engineer stable, non-nuclear, nearly-free-electron conduction channels in low-dimensional molecular materials by tailoring their electrostatic and polarization potentials. We propose quantum structures of graphane-derived Janus molecular sheets with spatially isolated conducting and insulating regions that potentially exhibit emergent electronic properties, as a paradigm for molecular-scale non-nuclear charge conductors; we also describe tuning of their electronic properties by application of external fields and calculate their electron-acoustic-phonon interaction.

  3. Nonlocal collisionless and collisional electron transport in low temperature plasmas

    NASA Astrophysics Data System (ADS)

    Kaganovich, Igor

    2009-10-01

    The purpose of the talk is to describe recent advances in nonlocal electron kinetics in low-pressure plasmas. A distinctive property of partially ionized plasmas is that such plasmas are always in a non-equilibrium state: the electrons are not in thermal equilibrium with the neutral species and ions, and the electrons are also not in thermodynamic equilibrium within their own ensemble, which results in a significant departure of the electron velocity distribution function from a Maxwellian. These non-equilibrium conditions provide considerable freedom to choose optimal plasma parameters for applications, which make gas discharge plasmas remarkable tools for a variety of plasma applications, including plasma processing, discharge lighting, plasma propulsion, particle beam sources, and nanotechnology. Typical phenomena in such discharges include nonlocal electron kinetics, nonlocal electrodynamics with collisionless electron heating, and nonlinear processes in the sheaths and in the bounded plasmas. Significant progress in understanding the interaction of electromagnetic fields with real bounded plasma created by this field and the resulting changes in the structure of the applied electromagnetic field has been one of the major achievements of the last decade in this area of research [1-3]. We show on specific examples that this progress was made possible by synergy between full scale particle-in-cell simulations, analytical models, and experiments. In collaboration with Y. Raitses, A.V. Khrabrov, Princeton Plasma Physics Laboratory, Princeton, NJ, USA; V.I. Demidov, UES, Inc., 4401 Dayton-Xenia Rd., Beavercreek, OH 45322, USA and AFRL, Wright-Patterson AFB, OH 45433, USA; and D. Sydorenko, University of Alberta, Edmonton, Canada. [4pt] [1] D. Sydorenko, A. Smolyakov, I. Kaganovich, and Y. Raitses, IEEE Trans. Plasma Science 34, 895 (2006); Phys. Plasmas 13, 014501 (2006); 14 013508 (2007); 15, 053506 (2008). [0pt] [2] I. D. Kaganovich, Y. Raitses, D. Sydorenko, and

  4. Photosynthetic, respiratory and extracellular electron transport pathways in cyanobacteria.

    PubMed

    Lea-Smith, David J; Bombelli, Paolo; Vasudevan, Ravendran; Howe, Christopher J

    2016-03-01

    Cyanobacteria have evolved elaborate electron transport pathways to carry out photosynthesis and respiration, and to dissipate excess energy in order to limit cellular damage. Our understanding of the complexity of these systems and their role in allowing cyanobacteria to cope with varying environmental conditions is rapidly improving, but many questions remain. We summarize current knowledge of cyanobacterial electron transport pathways, including the possible roles of alternative pathways in photoprotection. We describe extracellular electron transport, which is as yet poorly understood. Biological photovoltaic devices, which measure electron output from cells, and which have been proposed as possible means of renewable energy generation, may be valuable tools in understanding cyanobacterial electron transfer pathways, and enhanced understanding of electron transfer may allow improvements in the efficiency of power output. This article is part of a Special Issue entitled Organization and dynamics of bioenergetic systems in bacteria, edited by Conrad Mullineaux. PMID:26498190

  5. Angular dependent transport of auroral electrons in the upper atmosphere

    NASA Technical Reports Server (NTRS)

    Lummerzheim, D.; Rees, M. H.; Anderson, H. R.

    1989-01-01

    The transport of auroral electrons through the upper atmosphere is analyzed. The transport equation is solved using a discrete-ordinate method, including elastic and inelastic scattering of electrons (resulting in changes of pitch angle) and degradation in energy as the electrons penetrate into the atmosphere. The transport equation is solved numerically for the electron intensity as a function of altitude, pitch angle, and energy. In situ measurements of the pitch angle and energy distribution of precipitating electrons over an auroral arc provide boundary conditions for the calculation. Model calculations were carried out with various different phase functions for elastic and inelastic collisions to attempt changing the angular scattering, but the observed pitch angle distributions remain unexplained. It is suggested that mechanisms other than collisional scattering influence the angular distribution of auroral electrons at or below 300 km altitude in the low-energy domain.

  6. A non-equilibrium model for soil heating and moisture transport during extreme surface heating: the soil (heat-moisture-vapor) HMV-Model Version 1

    NASA Astrophysics Data System (ADS)

    Massman, W. J.

    2015-11-01

    Increased use of prescribed fire by land managers and the increasing likelihood of wildfires due to climate change require an improved modeling capability of extreme heating of soils during fires. This issue is addressed here by developing and testing the soil (heat-moisture-vapor) HMV-model, a 1-D (one-dimensional) non-equilibrium (liquid-vapor phase change) model of soil evaporation that simulates the coupled simultaneous transport of heat, soil moisture, and water vapor. This model is intended for use with surface forcing ranging from daily solar cycles to extreme conditions encountered during fires. It employs a linearized Crank-Nicolson scheme for the conservation equations of energy and mass and its performance is evaluated against dynamic soil temperature and moisture observations, which were obtained during laboratory experiments on soil samples exposed to surface heat fluxes ranging between 10 000 and 50 000 W m-2. The Hertz-Knudsen equation is the basis for constructing the model's non-equilibrium evaporative source term. Some unusual aspects of the model that were found to be extremely important to the model's performance include (1) a dynamic (temperature and moisture potential dependent) condensation coefficient associated with the evaporative source term, (2) an infrared radiation component to the soil's thermal conductivity, and (3) a dynamic residual soil moisture. This last term, which is parameterized as a function of temperature and soil water potential, is incorporated into the water retention curve and hydraulic conductivity functions in order to improve the model's ability to capture the evaporative dynamics of the strongly bound soil moisture, which requires temperatures well beyond 150 °C to fully evaporate. The model also includes film flow, although this phenomenon did not contribute much to the model's overall performance. In general, the model simulates the laboratory-observed temperature dynamics quite well, but is less precise (but

  7. Ballistic electron transport in wrinkled superlattices

    NASA Astrophysics Data System (ADS)

    Mitran, T. L.; Nemnes, G. A.; Ion, L.; Dragoman, Daniela

    2016-07-01

    Inspired by the problem of elastic wave scattering on wrinkled interfaces, we studied the scattering of ballistic electrons on a wrinkled potential energy region. The electron transmission coefficient depends on both wrinkle amplitude and periodicity, having different behaviors for positive and negative scattering potential energies. For scattering on potential barriers, minibands appear in the electron transmission, as in superlattices, whereas for scattering on periodic potential wells the transmission coefficient has a more complex form. Besides suggesting that tuning of electron transmission is possible by modifying the scattering potential via voltages on wrinkled gate electrodes, our results emphasize the analogies between ballistic electrons and elastic waves even in scattering problems on non-typical configurations.

  8. High-field electron transport in GaN under crossed electric and magnetic fields

    NASA Astrophysics Data System (ADS)

    Kochelap, V. A.; Korotyeyev, V. V.; Syngayivska, G. I.; Varani, L.

    2015-10-01

    High-field electron transport studied in crossed electric and magnetic fields in bulk GaN with doping of 1016 cm-3, compensation around 90% at the low lattice temperature (30 K). It was found the range of the magnetic and electric fields where the non-equilibrium electron distribution function has a complicated topological structure in the momentum space with a tendency to the formation of the inversion population. Field dependences of dissipative and Hall components of the drift velocity were calculated for the samples with short- and open- circuited Hall contacts in wide ranges of applied electric (0 — 20 kV/cm) and magnetic (1 — 10 T) fields. For former sample, field dependences of dissipative and Hall components of the drift velocity have a non-monotonic behavior. The dissipative component has the inflection point which corresponds to the maximum point of the Hall component. For latter sample, the drift velocity demonstrate a usual sub-linear growth without any critical points. We found that GaN samples with controlled resistance of the Hall circuit can be utilized as a electronic high-power switch.

  9. Fast electron generation and transport in a turbulent, magnetized plasma

    SciTech Connect

    Stoneking, W.R.

    1994-05-01

    The nature of fast electron generation and transport in the Madison Symmetric Torus (MST) reversed field pinch (RFP) is investigated using two electron energy analyzer (EEA) probes and a thermocouple calorimeter. The parallel velocity distribution of the fast electron population is well fit by a drifted Maxwellian distribution with temperature of about 100 eV and drift velocity of about 2 {times} 10{sup 6} m/s. Cross-calibration of the EEA with the calorimeter provides a measurement of the fast electron perpendicular temperature of 30 eV, much lower than the parallel temperature, and is evidence that the kinetic dynamo mechanism (KDT) is not operative in MST. The fast electron current is found to match to the parallel current at the edge, and the fast electron density is about 4 {times} 10{sup 11} cm{sup {minus}3} independent of the ratio of the applied toroidal electric field to the critical electric field for runaways. First time measurements of magnetic fluctuation induced particle transport are reported. By correlating electron current fluctuations with radial magnetic fluctuations the transported flux of electrons is found to be negligible outside r/a{approximately}0.9, but rises the level of the expected total particle losses inside r/a{approximately}0.85. A comparison of the measured diffusion coefficient is made with the ausilinear stochastic diffusion coefficient. Evidence exists that the reduction of the transport is due to the presence of a radial ambipolar electric field of magnitude 500 V/m, that acts to equilibrate the ion and electron transport rates. The convective energy transport associated with the measured particle transport is large enough to account for the observed magnetic fluctuation induced energy transport in MST.

  10. Nonequilibrium Green's function formulation of intersubband absorption for nonparabolic single-band effective mass Hamiltonian

    SciTech Connect

    Kolek, Andrzej

    2015-05-04

    The formulas are derived that enable calculations of intersubband absorption coefficient within nonequilibrium Green's function method applied to a single-band effective-mass Hamiltonian with the energy dependent effective mass. The derivation provides also the formulas for the virtual valence band components of the two-band Green's functions which can be used for more exact estimation of the density of states and electrons and more reliable treatment of electronic transport in unipolar n-type heterostructure semiconductor devices.

  11. Non-nuclear Electron Transport Channels in Hollow Molecules

    SciTech Connect

    Zhao, Jin; Petek, Hrvoje

    2014-08-15

    Electron transport in inorganic semiconductors and metals occurs through delocalized bands formed by overlapping electron orbitals. Strong correlation of electronic wave functions with the ionic cores couples the electron and lattice motions, leading to efficient interaction and scattering that degrades coherent charge transport. By contrast, unoccupied electronic states at energies near the vacuum level with diffuse molecular orbitals may form nearly-free-electron bands with density maxima in non-nuclear interstitial voids, which are subject to weaker electron-phonon interaction. The position of such bands typically above the frontier orbitals, however, renders them unstable with respect to electronic interband relaxation and therefore unsuitable for charge transport. Through electronic-structure calculations, we engineer stable, non-nuclear, nearly-free-electron conduction channels in low-dimensional molecular materials by tailoring their electrostatic and polarization potentials. We propose quantum structures of graphane-derived Janus molecular sheets with spatially isolated conducting and insulating regions that potentially exhibit emergent electronic properties, as a paradigm for molecular-scale non-nuclear charge conductors; we also describe tuning of their electronic properties by application of external fields and calculate their electron–acoustic-phonon interaction.

  12. Thermochemical nonequilibrium in atomic hydrogen at elevated temperatures

    NASA Technical Reports Server (NTRS)

    Scott, R. K.

    1972-01-01

    A numerical study of the nonequilibrium flow of atomic hydrogen in a cascade arc was performed to obtain insight into the physics of the hydrogen cascade arc. A rigorous mathematical model of the flow problem was formulated, incorporating the important nonequilibrium transport phenomena and atomic processes which occur in atomic hydrogen. Realistic boundary conditions, including consideration of the wall electrostatic sheath phenomenon, were included in the model. The governing equations of the asymptotic region of the cascade arc were obtained by writing conservation of mass and energy equations for the electron subgas, an energy conservation equation for heavy particles and an equation of state. Finite-difference operators for variable grid spacing were applied to the governing equations and the resulting system of strongly coupled, stiff equations were solved numerically by the Newton-Raphson method.

  13. Advanced simulation of electron heat transport in fusion plasmas

    SciTech Connect

    Lin, Zhihong; Xiao, Y.; Klasky, Scott A; Lofstead, J.

    2009-01-01

    Electron transport in burning plasmas is more important since fusion products first heat electrons. First-principles simulations of electron turbulence are much more challenging due to the multi-scale dynamics of the electron turbulence, and have been made possible by close collaborations between plasma physicists and computational scientists. The GTC simulations of collisionless trapped electron mode (CTEM) turbulence show that the electron heat transport exhibits a gradual transition from Bohm to gyroBohm scaling when the device size is increased. The deviation from the gyroBohm scaling can be induced by large turbulence eddies, turbulence spreading, and non-diffusive transport processes. Analysis of radial correlation function shows that CTEM turbulence eddies are predominantly microscopic but with a significant tail in the mesoscale. A comprehensive analysis of kinetic and fluid time scales shows that zonal flow shearing is the dominant decorrelation mechanism. The mesoscale eddies result from a dynamical process of linear streamers breaking by zonal flows and merging of microscopic eddies. The radial profile of the electron heat conductivity only follows the profile of fluctuation intensity on a global scale, whereas the ion transport tracks more sensitively the local fluctuation intensity. This suggests the existence of a nondiffusive component in the electron heat flux, which arises from the ballistic radial E x B drift of trapped electrons due to a combination of the presence of mesoscale eddies and the weak de-tuning of the toroidal precessional resonance that drives the CTEM instability. On the other hand, the ion radial excursion is not affected by the mesoscale eddies due to a parallel decorrelation, which is not operational for the trapped electrons because of a bounce averaging process associated with the electron fast motion along magnetic field lines. The presence of the nondiffusive component raises question on the applicability of the usual

  14. Advanced Simulation of Electron Heat Transport in Fusion Plasmas

    SciTech Connect

    Lin, Z.; Xiao, Y.; Holod, I.; Zhang, W. L.; Deng, Wenjun; Klasky, Scott A; Lofstead, J.; Kamath, Chandrika; Wichmann, Nathan

    2009-01-01

    Electron transport in burning plasmas is more important since fusion products first heat electrons. First-principles simulations of electron turbulence are much more challenging due to the multi-scale dynamics of the electron turbulence, and have been made possible by close collaborations between plasma physicists and computational scientists. The GTC simulations of collisionless trapped electron mode (CTEM) turbulence show that the electron heat transport exhibits a gradual transition from Bohm to gyroBohm scaling when the device size is increased. The deviation from the gyroBohm scaling can be induced by large turbulence eddies, turbulence spreading, and non-diffusive transport processes. Analysis of radial correlation function shows that CTEM turbulence eddies are predominantly microscopic but with a significant tail in the mesoscale. A comprehensive analysis of kinetic and fluid time scales shows that zonal flow shearing is the dominant decorrelation mechanism. The mesoscale eddies result from a dynamical process of linear streamers breaking by zonal flows and merging of microscopic eddies. The radial profile of the electron heat conductivity only follows the profile of fluctuation intensity on a global scale, whereas the ion transport tracks more sensitively the local fluctuation intensity. This suggests the existence of a nondiffusive component in the electron heat flux, which arises from the ballistic radial E x B drift of trapped electrons due to a combination of the presence of mesoscale eddies and the weak de-tuning of the toroidal precessional resonance that drives the CTEM instability. On the other hand, the ion radial excursion is not affected by the mesoscale eddies due to a parallel decorrelation, which is not operational for the trapped electrons because of a bounce averaging process associated with the electron fast motion along magnetic field lines. The presence of the nondiffusive component raises question on the applicability of the usual

  15. Electronic transport and lasing in microstructures

    SciTech Connect

    Lax, M.

    1992-01-01

    We consider the interaction of hot carriers with hot phonons in a quantum well. Transport is considered in the transverse direction and tunneling through the well barriers. Time-dependent transport effects down to the femto-second regime are included, as are strong and/or microwave fields, with negative resistance effects. Resonant tunneling assisted by phonon relaxation and infra-red radiation will be explored. The limitations on transmission of information due to partition noise, as influenced by the design of semiconductor feedback lasers will be considered. The use of light scattering and decision theory to detect shell-like aerosols is examined.

  16. Electron transport in single molecules: from benzene to graphene.

    PubMed

    Chen, F; Tao, N J

    2009-03-17

    Electron movement within and between molecules--that is, electron transfer--is important in many chemical, electrochemical, and biological processes. Recent advances, particularly in scanning electrochemical microscopy (SECM), scanning-tunneling microscopy (STM), and atomic force microscopy (AFM), permit the study of electron movement within single molecules. In this Account, we describe electron transport at the single-molecule level. We begin by examining the distinction between electron transport (from semiconductor physics) and electron transfer (a more general term referring to electron movement between donor and acceptor). The relation between these phenomena allows us to apply our understanding of single-molecule electron transport between electrodes to a broad range of other electron transfer processes. Electron transport is most efficient when the electron transmission probability via a molecule reaches 100%; the corresponding conductance is then 2e(2)/h (e is the charge of the electron and h is the Planck constant). This ideal conduction has been observed in a single metal atom and a string of metal atoms connected between two electrodes. However, the conductance of a molecule connected to two electrodes is often orders of magnitude less than the ideal and strongly depends on both the intrinsic properties of the molecule and its local environment. Molecular length, means of coupling to the electrodes, the presence of conjugated double bonds, and the inclusion of possible redox centers (for example, ferrocene) within the molecular wire have a pronounced effect on the conductance. This complex behavior is responsible for diverse chemical and biological phenomena and is potentially useful for device applications. Polycyclic aromatic hydrocarbons (PAHs) afford unique insight into electron transport in single molecules. The simplest one, benzene, has a conductance much less than 2e(2)/h due to its large LUMO-HOMO gap. At the other end of the spectrum, graphene

  17. Signatures of the electronic nature of pairing in high-T(c) superconductors obtained by non-equilibrium boson spectroscopy.

    PubMed

    Krasnov, Vladimir M; Katterwe, Sven-Olof; Rydh, Andreas

    2013-01-01

    Understanding the pairing mechanism that gives rise to high-temperature superconductivity is one of the longest-standing problems of condensed-matter physics. Almost three decades after its discovery, even the question of whether or not phonons are involved remains a point of contention to some. Here we describe a technique for determining the spectra of bosons generated during the formation of Cooper pairs on recombination of hot electrons as they tunnel between the layers of a cuprate superconductor. The results obtained indicate that the bosons that mediate pairing decay over micrometre-scale distances and picosecond timescales, implying that they propagate at a speed of around 10⁶ m s⁻¹. This value is more than two orders of magnitude greater than the phonon propagation speed but close to Fermi velocity for electrons, suggesting that the pairing mechanism is mediated by unconventional repulsive electron-electron, rather than attractive electron-phonon, interactions. PMID:24336159

  18. RHIC electron lens beam transport system design considerations

    SciTech Connect

    Gu, X.; Pikin, A.; Okamura, M.; Fischer, W.; Luo, Y.; Gupta, R.; Hock, J.; Jain, A.; Raparia, D.

    2010-10-01

    To apply head-on beam-beam compensation for RHIC, two electron lenses are designed and will be installed at IP10. Electron beam transport system is one of important subsystem, which is used to transport electron beam from electron gun side to collector side. This system should be able to change beam size inside superconducting magnet and control beam position with 5 mm in horizontal and vertical plane. Some other design considerations for this beam transport system are also reported in this paper. The head-on beam-beam effect is one of important nonlinear source in storage ring and linear colliders, which have limited the luminosity improvement of many colliders, such as SppS, Tevatron and RHIC. In order to enhance the performance of colliders, beam-beam effects can be compensated with direct space charge compensation, indirect space charge compensation or betatron phase cancellation scheme. Like other colliders, indirect space charge compensation scheme (Electron Lens) was also proposed for Relativistic Heavy Ion Collider (RHIC) beam-beam compensation at Brookhaven National Laboratory. The two similar electron lenses are located in IR10 between the DX magnets. One RHIC electron lens consists of one DC electron gun, one superconducting magnet, one electron collector and beam transport system.

  19. Nano-structured electron transporting materials for perovskite solar cells

    NASA Astrophysics Data System (ADS)

    Liu, Hefei; Huang, Ziru; Wei, Shiyuan; Zheng, Lingling; Xiao, Lixin; Gong, Qihuang

    2016-03-01

    Organic-inorganic hybrid perovskite solar cells have been developing rapidly in the past several years, and their power conversion efficiency has reached over 20%, nearing that of polycrystalline silicon solar cells. Because the diffusion length of the hole in perovskites is longer than that of the electron, the performance of the device can be improved by using an electron transporting layer, e.g., TiO2, ZnO and TiO2/Al2O3. Nano-structured electron transporting materials facilitate not only electron collection but also morphology control of the perovskites. The properties, morphology and preparation methods of perovskites are reviewed in the present article. A comprehensive understanding of the relationship between the structure and property will benefit the precise control of the electron transporting process and thus further improve the performance of perovskite solar cells.

  20. Nano-structured electron transporting materials for perovskite solar cells.

    PubMed

    Liu, Hefei; Huang, Ziru; Wei, Shiyuan; Zheng, Lingling; Xiao, Lixin; Gong, Qihuang

    2016-03-17

    Organic-inorganic hybrid perovskite solar cells have been developing rapidly in the past several years, and their power conversion efficiency has reached over 20%, nearing that of polycrystalline silicon solar cells. Because the diffusion length of the hole in perovskites is longer than that of the electron, the performance of the device can be improved by using an electron transporting layer, e.g., TiO2, ZnO and TiO2/Al2O3. Nano-structured electron transporting materials facilitate not only electron collection but also morphology control of the perovskites. The properties, morphology and preparation methods of perovskites are reviewed in the present article. A comprehensive understanding of the relationship between the structure and property will benefit the precise control of the electron transporting process and thus further improve the performance of perovskite solar cells. PMID:26457406

  1. Improved inline model for nonlocal electron transport in HYDRA

    NASA Astrophysics Data System (ADS)

    Marinak, M. M.; Kerbel, G. D.; Patel, M. V.; Robey, H.; Ridgers, C. P.; Kingham, R. J.

    2014-10-01

    The nonlocal electron transport model in HYDRA has been improved in several respects. The original multigroup model has been extended to include the cascade in energy as particles slow down, yielding a more accurate range. The model was also extended to account for contributions to the energy loss rate due to bound electrons. These are among the important modifications that have enabled the package to simulate classes of suprathermal electrons. We show recent calculations using the model that suggest superthermal electrons could be having a significant effect on performance of cryogenic capsule implosions on the National Ignition Facility. We evaluate the nonlocal transport model's accuracy by comparison with an electron VFP code. Comparisons assess the accuracy of the calculated thermal transport for plasmas relevant to NIF experiments. This work was performed under the auspices of the Lawrence Livermore National Security, LLC, (LLNS) under Contract No. DE-AC52-07NA27344.

  2. SUPPRESSION OF ENERGETIC ELECTRON TRANSPORT IN FLARES BY DOUBLE LAYERS

    SciTech Connect

    Li, T. C.; Drake, J. F.; Swisdak, M.

    2012-09-20

    During flares and coronal mass ejections, energetic electrons from coronal sources typically have very long lifetimes compared to the transit times across the systems, suggesting confinement in the source region. Particle-in-cell simulations are carried out to explore the mechanisms of energetic electron transport from the corona to the chromosphere and possible confinement. We set up an initial system of pre-accelerated hot electrons in contact with ambient cold electrons along the local magnetic field and let it evolve over time. Suppression of transport by a nonlinear, highly localized electrostatic electric field (in the form of a double layer) is observed after a short phase of free-streaming by hot electrons. The double layer (DL) emerges at the contact of the two electron populations. It is driven by an ion-electron streaming instability due to the drift of the back-streaming return current electrons interacting with the ions. The DL grows over time and supports a significant drop in temperature and hence reduces heat flux between the two regions that is sustained for the duration of the simulation. This study shows that transport suppression begins when the energetic electrons start to propagate away from a coronal acceleration site. It also implies confinement of energetic electrons with kinetic energies less than the electrostatic energy of the DL for the DL lifetime, which is much longer than the electron transit time through the source region.

  3. Study of Electron Transport and Amplification in Diamond

    SciTech Connect

    Ben-Zvi, Ilan; Muller, Erik

    2015-01-05

    The development of the Diamond Amplified Photocathode (DAP) has produced significant results under our previous HEP funded efforts both on the fabrication of working devices and the understanding of the underlying physics governing its performance. The results presented here substantiate the use of diamond as both a secondary electron amplifier for high-brightness, high-average-current electron sources and as a photon and particle detector in harsh radiation environments. Very high average current densities (>10A/cm2) have been transported through diamond material. The transport has been measured as a function of incident photon energy and found to be in good agreement with theoretical models. Measurements of the charge transport for photon energies near the carbon K-edge (290 eV for sp3 bonded carbon) have provided insight into carrier loss due to diffusion; modeling of this aspect of charge transport is underway. The response of diamond to nanosecond x-ray pulses has been measured; in this regime the charge transport is as expected. Electron emission from hydrogenated diamond has been measured using both electron and x-ray generated carriers; a gain of 178 has been observed for electron-generated carriers. The energy spectrum of the emitted electrons has been measured, providing insight into the electron affinity and ultimately the thermal emittance. The origin of charge trapping in diamond has been investigated for both bulk and surface trapping

  4. Evidence of reduced surface electron-phonon scattering in the conduction band of Bi2Se3 by nonequilibrium ARPES

    NASA Astrophysics Data System (ADS)

    Crepaldi, A.; Cilento, F.; Ressel, B.; Cacho, C.; Johannsen, J. C.; Zacchigna, M.; Berger, H.; Bugnon, Ph.; Grazioli, C.; Turcu, I. C. E.; Springate, E.; Kern, K.; Grioni, M.; Parmigiani, F.

    2013-09-01

    The nature of the Dirac quasiparticles in topological insulators calls for a direct investigation of the electron-phonon scattering at the surface. By comparing time-resolved ARPES measurements of the topological insulator Bi2Se3 with different probing depths, we show that the relaxation dynamics of the electronic temperature of the conduction band is much slower at the surface than in the bulk. This observation suggests that surface phonons are less effective in cooling the electron gas in the conduction band.

  5. Conditioner for a helically transported electron beam

    SciTech Connect

    Wang, C.

    1992-05-01

    The kinetic theory is developed to investigate a conditioner for a helically imported electron beam. Linear expressions for axial velocity spread are derived. Numerical simulation is used to check the theoretical results and examine nonlinear aspects of the conditioning process. The results show that in the linear regime the action of the beam conditioner on a pulsed beam mainly depends on the phase at which the beam enters the conditioner and depends only slightly on the operating wavelength. In the nonlinear regime, however, the action of the conditioner strongly depends on the operating wavelength and only slightly upon the entrance phase. For a properly chosen operating wavelength, a little less than the electron`s relativistic cyclotron wavelength, the conditioner can decrease the axial velocity spread of a pulsed beam down to less than one-third of its initial value.

  6. Coherent electron transport in a helical nanotube

    NASA Astrophysics Data System (ADS)

    Liang, Guo-Hua; Wang, Yong-Long; Du, Long; Jiang, Hua; Kang, Guang-Zhen; Zong, Hong-Shi

    2016-09-01

    The quantum dynamics of carriers bound to helical tube surfaces is investigated in a thin-layer quantization scheme. By numerically solving the open-boundary Schrödinger equation in curvilinear coordinates, geometric effect on the coherent transmission spectra is analysed in the case of single propagating mode as well as multimode. It is shown that, the coiling endows the helical nanotube with different transport properties from a bent cylindrical surface. Fano resonance appears as a purely geometric effect in the conductance, the corresponding energy of quasibound state is obviously influenced by the torsion and length of the nanotube. We also find new plateaus in the conductance. The transport of double-degenerate mode in this geometry is reminiscent of the Zeeman coupling between the magnetic field and spin angular momentum in quasi-one-dimensional structure.

  7. Analysis of the ionosphere-plasmasphere transport of superthermal electrons. I - Transport in the plasmasphere

    NASA Technical Reports Server (NTRS)

    Khazanov, George V.; Gombosi, Tamas I.; Nagy, Andrew F.; Koen, Mikhail A.

    1992-01-01

    Analytical solutions are developed for the kinetic equation which describes the transport of superthermal electrons in the terrestrial plasmasphere, together with a relationship which makes it possible to calculate the transparency of the plasmasphere to these electrons. In addition, analytic expressions are presented for the heating rate of the thermal plasma due to the passage of these superthermal electrons through the plasmasphere.

  8. Ghost transmission: How large basis sets can make electron transport calculations worse

    SciTech Connect

    Herrmann, Carmen; Solomon, Gemma C.; Subotnik, Joseph E.; Mujica, Vladimiro; Ratner, Mark A.

    2010-01-01

    The Landauer approach has proven to be an invaluable tool for calculating the electron transport properties of single molecules, especially when combined with a nonequilibrium Green’s function approach and Kohn–Sham density functional theory. However, when using large nonorthogonal atom-centered basis sets, such as those common in quantum chemistry, one can find erroneous results if the Landauer approach is applied blindly. In fact, basis sets of triple-zeta quality or higher sometimes result in an artificially high transmission and possibly even qualitatively wrong conclusions regarding chemical trends. In these cases, transport persists when molecular atoms are replaced by basis functions alone (“ghost atoms”). The occurrence of such ghost transmission is correlated with low-energy virtual molecular orbitals of the central subsystem and may be interpreted as a biased and thus inaccurate description of vacuum transmission. An approximate practical correction scheme is to calculate the ghost transmission and subtract it from the full transmission. As a further consequence of this study, it is recommended that sensitive molecules be used for parameter studies, in particular those whose transmission functions show antiresonance features such as benzene-based systems connected to the electrodes in meta positions and other low-conducting systems such as alkanes and silanes.

  9. Photon-assisted electronic and spin transport in a junction containing precessing molecular spin

    NASA Astrophysics Data System (ADS)

    Filipović, Milena; Belzig, Wolfgang

    2016-02-01

    We study the ac charge and -spin transport through an orbital of a magnetic molecule with spin precessing in a constant magnetic field. We assume that the source and drain contacts have time-dependent chemical potentials. We employ the Keldysh nonequilibrium Green's functions method to calculate the spin and charge currents to linear order in the time-dependent potentials. The molecular and electronic spins are coupled via exchange interaction. The time-dependent molecular spin drives inelastic transitions between the molecular quasienergy levels, resulting in a rich structure in the transport characteristics. The time-dependent voltages allow us to reveal the internal precession time scale (the Larmor frequency) by a dc conductance measurement if the ac frequency matches the Larmor frequency. In the low-ac-frequency limit the junction resembles a classical electric circuit. Furthermore, we show that the setup can be used to generate dc-spin currents, which are controlled by the molecular magnetization direction and the relative phases between the Larmor precession and the ac voltage.

  10. A Deterministic Transport Code for Space Environment Electrons

    NASA Technical Reports Server (NTRS)

    Nealy, John E.; Chang, C. K.; Norman, Ryan B.; Blattnig, Steve R.; Badavi, Francis F.; Adamczyk, Anne M.

    2010-01-01

    A deterministic computational procedure has been developed to describe transport of space environment electrons in various shield media. This code is an upgrade and extension of an earlier electron code. Whereas the former code was formulated on the basis of parametric functions derived from limited laboratory data, the present code utilizes well established theoretical representations to describe the relevant interactions and transport processes. The shield material specification has been made more general, as have the pertinent cross sections. A combined mean free path and average trajectory approach has been used in the transport formalism. Comparisons with Monte Carlo calculations are presented.

  11. Neoclassical electron transport in tokamaks with neutral-beam injection

    SciTech Connect

    Helander, P.; Akers, R.J.

    2005-04-15

    The collisional interaction between neutral-beam ions and bulk plasma electrons leads to convective transport of particles and energy similar to the well-known Ware pinch. These transport fluxes are calculated, and it is found that the particle flux is outward when the neutral beams are in the same direction as the plasma current and inward otherwise, while the opposite holds for the electron heat transport. This effectively shifts the neutral-beam fueling profile approximately one fast-ion banana width outward during coinjection and inward during counterinjection, and could help to explain why very different plasma behavior is sometimes observed when the direction of the plasma current is reversed.

  12. Effects of anomalous transport on lower hybrid electron heating

    SciTech Connect

    McCoy, M.G.; Harvey, R.W.

    1981-02-01

    The transport of electron energy out of tokamaks is known to be far greater than that calculated using classical and neoclassical theory. However, low levels of non-axisymmetric magnetic field turbulence can couple the fast transport of electrons parallel to the magnetic field lines to radial transport, thus providing a plausible explanation for observed energy confinement. These models further predict that the electron loss rate is proportional to v/sub parallel bars/. This has subsequently been found to be consistent with data for runaway electrons in PLT, at energies up to 1 MeV. Recently it has been pointed out by Chan, Chiu and Ohkawa that anomalous transport processes should be taken into account in attempting to determine steady state electron distribution functions for cases involving RF electron tail heating, particularly in view of the v/sub parallel bars/ dependence of the loss rate. In this work these physical processes are modeled through a 2-D nonlinear program which describes the evolution of the electron distribution function in velocity magnitude; (v) and plasma radius (r), and which studies the efficiency of tail electron heating.

  13. Electronic correlation and transport properties of nuclear fuel materials

    NASA Astrophysics Data System (ADS)

    Yin, Quan; Kutepov, Andrey; Haule, Kristjan; Kotliar, Gabriel; Savrasov, Sergey Y.; Pickett, Warren E.

    2011-11-01

    The electronic structures and transport properties of a series of actinide monocarbides, mononitrides, and dioxides are studied systematically using a combination of density-functional theory and dynamical mean-field theory. The studied materials present different electronic correlation strength and degree of localization of 5f electrons, where a metal-insulator boundary naturally lies within. In the spectral function of Mott-insulating uranium oxide, a resonance peak is observed in both theory and experiment and may be understood as a generalized Zhang-Rice state. We also investigate the interplay between electron-electron and electron-phonon interactions, both of which are responsible for the transport in the metallic compounds. Our findings allow us to gain insight in the roles played by different scattering mechanisms, and suggest how to improve their thermal conductivities.

  14. Electronic correlation and transport properties of nuclear fuel materials

    SciTech Connect

    Yin Quan; Kutepov, Andrey; Haule, Kristjan; Kotliar, Gabriel; Savrasov, Sergey Y.; Pickett, Warren E.

    2011-11-15

    The electronic structures and transport properties of a series of actinide monocarbides, mononitrides, and dioxides are studied systematically using a combination of density-functional theory and dynamical mean-field theory. The studied materials present different electronic correlation strength and degree of localization of 5f electrons, where a metal-insulator boundary naturally lies within. In the spectral function of Mott-insulating uranium oxide, a resonance peak is observed in both theory and experiment and may be understood as a generalized Zhang-Rice state. We also investigate the interplay between electron-electron and electron-phonon interactions, both of which are responsible for the transport in the metallic compounds. Our findings allow us to gain insight in the roles played by different scattering mechanisms, and suggest how to improve their thermal conductivities.

  15. A Deterministic Computational Procedure for Space Environment Electron Transport

    NASA Technical Reports Server (NTRS)

    Nealy, John E.; Chang, C. K.; Norman, Ryan B.; Blattnig, Steve R.; Badavi, Francis F.; Adamcyk, Anne M.

    2010-01-01

    A deterministic computational procedure for describing the transport of electrons in condensed media is formulated to simulate the effects and exposures from spectral distributions typical of electrons trapped in planetary magnetic fields. The primary purpose for developing the procedure is to provide a means of rapidly performing numerous repetitive transport calculations essential for electron radiation exposure assessments for complex space structures. The present code utilizes well-established theoretical representations to describe the relevant interactions and transport processes. A combined mean free path and average trajectory approach is used in the transport formalism. For typical space environment spectra, several favorable comparisons with Monte Carlo calculations are made which have indicated that accuracy is not compromised at the expense of the computational speed.

  16. Electron Trapping and Charge Transport by Large Amplitude Whistlers

    NASA Technical Reports Server (NTRS)

    Kellogg, P. J.; Cattell, C. A.; Goetz, K.; Monson, S. J.; Wilson, L. B., III

    2010-01-01

    Trapping of electrons by magnetospheric whistlers is investigated using data from the Waves experiment on Wind and the S/WAVES experiment on STEREO. Waveforms often show a characteristic distortion which is shown to be due to electrons trapped in the potential of the electrostatic part of oblique whistlers. The density of trapped electrons is significant, comparable to that of the unperturbed whistler. Transport of these trapped electrons to new regions can generate potentials of several kilovolts, Trapping and the associated potentials may play an important role in the acceleration of Earth's radiation belt electrons.

  17. Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

    SciTech Connect

    Canton, Sophie E.; Kjær, Kasper S.; Vankó, György; van Driel, Tim B.; Adachi, Shin -ichi; Bordage, Amélie; Bressler, Christian; Chabera, Pavel; Christensen, Morten; Dohn, Asmus O.; Galler, Andreas; Gawelda, Wojciech; Gosztola, David; Haldrup, Kristoffer; Harlang, Tobias; Liu, Yizhu; Møller, Klaus B.; Németh, Zoltán; Nozawa, Shunsuke; Pápai, Mátyás; Sato, Tokushi; Sato, Takahiro; Suarez-Alcantara, Karina; Togashi, Tadashi; Tono, Kensuke; Uhlig, Jens; Vithanage, Dimali A.; Wärnmark, Kenneth; Yabashi, Makina; Zhang, Jianxin; Sundström, Villy; Nielsen, Martin M.

    2015-03-02

    Ultrafast photoinduced electron transfer preceding energy equilibration still poses many experimental and conceptual challenges to the optimization of photoconversion since an atomic-scale description has so far been beyond reach. Here we combine femtosecond transient optical absorption spectroscopy with ultrafast X-ray emission spectroscopy and diffuse X-ray scattering at the SACLA facility to track the non-equilibrated electronic and structural dynamics within a bimetallic donor–acceptor complex that contains an optically dark centre. Exploiting the 100-fold increase in temporal resolution as compared with storage ring facilities, these measurements constitute the first X-ray-based visualization of a non-equilibrated intramolecular electron transfer process over large interatomic distances. Thus experimental and theoretical results establish that mediation through electronically excited molecular states is a key mechanistic feature. The present study demonstrates the extensive potential of femtosecond X-ray techniques as diagnostics of non-adiabatic electron transfer processes in synthetic and biological systems, and some directions for future studies, are outlined.

  18. Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

    DOE PAGESBeta

    Canton, Sophie E.; Kjær, Kasper S.; Vankó, György; van Driel, Tim B.; Adachi, Shin -ichi; Bordage, Amélie; Bressler, Christian; Chabera, Pavel; Christensen, Morten; Dohn, Asmus O.; et al

    2015-03-02

    Ultrafast photoinduced electron transfer preceding energy equilibration still poses many experimental and conceptual challenges to the optimization of photoconversion since an atomic-scale description has so far been beyond reach. Here we combine femtosecond transient optical absorption spectroscopy with ultrafast X-ray emission spectroscopy and diffuse X-ray scattering at the SACLA facility to track the non-equilibrated electronic and structural dynamics within a bimetallic donor–acceptor complex that contains an optically dark centre. Exploiting the 100-fold increase in temporal resolution as compared with storage ring facilities, these measurements constitute the first X-ray-based visualization of a non-equilibrated intramolecular electron transfer process over large interatomic distances.more » Thus experimental and theoretical results establish that mediation through electronically excited molecular states is a key mechanistic feature. The present study demonstrates the extensive potential of femtosecond X-ray techniques as diagnostics of non-adiabatic electron transfer processes in synthetic and biological systems, and some directions for future studies, are outlined.« less

  19. Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses

    PubMed Central

    Canton, Sophie E.; Kjær, Kasper S.; Vankó, György; van Driel, Tim B.; Adachi, Shin-ichi; Bordage, Amélie; Bressler, Christian; Chabera, Pavel; Christensen, Morten; Dohn, Asmus O.; Galler, Andreas; Gawelda, Wojciech; Gosztola, David; Haldrup, Kristoffer; Harlang, Tobias; Liu, Yizhu; Møller, Klaus B.; Németh, Zoltán; Nozawa, Shunsuke; Pápai, Mátyás; Sato, Tokushi; Sato, Takahiro; Suarez-Alcantara, Karina; Togashi, Tadashi; Tono, Kensuke; Uhlig, Jens; Vithanage, Dimali A.; Wärnmark, Kenneth; Yabashi, Makina; Zhang, Jianxin; Sundström, Villy; Nielsen, Martin M.

    2015-01-01

    Ultrafast photoinduced electron transfer preceding energy equilibration still poses many experimental and conceptual challenges to the optimization of photoconversion since an atomic-scale description has so far been beyond reach. Here we combine femtosecond transient optical absorption spectroscopy with ultrafast X-ray emission spectroscopy and diffuse X-ray scattering at the SACLA facility to track the non-equilibrated electronic and structural dynamics within a bimetallic donor–acceptor complex that contains an optically dark centre. Exploiting the 100-fold increase in temporal resolution as compared with storage ring facilities, these measurements constitute the first X-ray-based visualization of a non-equilibrated intramolecular electron transfer process over large interatomic distances. Experimental and theoretical results establish that mediation through electronically excited molecular states is a key mechanistic feature. The present study demonstrates the extensive potential of femtosecond X-ray techniques as diagnostics of non-adiabatic electron transfer processes in synthetic and biological systems, and some directions for future studies, are outlined. PMID:25727920

  20. Multidimensional electron-photon transport with standard discrete ordinates codes

    SciTech Connect

    Drumm, C.R.

    1995-12-31

    A method is described for generating electron cross sections that are compatible with standard discrete ordinates codes without modification. There are many advantages of using an established discrete ordinates solver, e.g. immediately available adjoint capability. Coupled electron-photon transport capability is needed for many applications, including the modeling of the response of electronics components to space and man-made radiation environments. The cross sections have been successfully used in the DORT, TWODANT and TORT discrete ordinates codes. The cross sections are shown to provide accurate and efficient solutions to certain multidimensional electronphoton transport problems.

  1. Electronic transport in phosphorus-doped silicon nanocrystal networks.

    PubMed

    Stegner, A R; Pereira, R N; Klein, K; Lechner, R; Dietmueller, R; Brandt, M S; Stutzmann, M; Wiggers, H

    2008-01-18

    We have investigated the role of doping and paramagnetic states on the electronic transport of networks assembled from freestanding Si nanocrystals (Si-NCs). Electrically detected magnetic resonance (EDMR) studies on Si-NCs films, which show a strong increase of conductivity with doping of individual Si-NCs, reveal that P donors and Si dangling bonds contribute to dark conductivity via spin-dependent hopping, whereas in photoconductivity, these states act as spin-dependent recombination centers of photogenerated electrons and holes. Comparison between EDMR and conventional electron paramagnetic resonance shows that different subsets of P-doped nanocrystals contribute to the different transport processes. PMID:18232904

  2. Non-Markovian Effects in the Lindblad Master Equation Approach to Electronic Transport

    NASA Astrophysics Data System (ADS)

    Ribeiro, P.; Vieira, V. R.

    Non-equilibrium processes in open quantum systems can be generically described within the framework of the Lindblad master equation i.e. without a memory kernel. This statement holds even for processes where information can flow-back from the environment to the system. This rather contra-intuitive fact lead to define a process as non Markovian if, during the time evolution of two different initial states of the system, their distinguishability increases, reflecting a back-flow of information from the environment to the system. However, for non Markovian dynamics, the set of conditions to ensure the positivity of the density matrix for all times is not known, making difficult the explicit construction of non Markovian Lindblad operators. Using the Keldysh non equilibrium Green's functions, we explicitly solve a generic quadratic model of electrons coupled at t = 0 to a set of wide-band baths characterized by temperature and chemical potential. We identify the equivalent Lindblad operators describing the evolution of the density matrix and show that the resulting dynamical process is generically non Markovian. We further discuss the cases in which Markovian dynamics is recovered. We apply our approach to a simple model for electronic transport thought a one dimensional wire coupled at t = 0 to wide-band metallic leads, and to a XY spin chain attached to two contacts.

  3. Role of interface band structure on hot electron transport

    NASA Astrophysics Data System (ADS)

    Garramone, John J.

    Knowledge of electron transport through materials and interfaces is fundamentally and technologically important. For example, metal interconnects within integrated circuits suffer increasingly from electromigration and signal delay due to an increase in resistance from grain boundary and sidewall scattering since their dimensions are becoming shorter than the electron mean free path. Additionally, all semiconductor based devices require the transport of electrons through materials and interfaces where scattering and parallel momentum conservation are important. In this thesis, the inelastic and elastic scattering of hot electrons are studied in nanometer thick copper, silver and gold films deposited on silicon substrates. Hot electrons are electron with energy greater than kBT above the Fermi level (EF). This work was performed utilizing ballistic electron emission microscopy (BEEM) which is a three terminal scanning tunneling microscopy (STM) technique that measures the percentage of hot electrons transmitted across a Schottky barrier interface. Hot electron attenuation lengths of the metals were extracted by measuring the BEEM current as a function of metal overlayer thickness for both hot electron and hot hole injection at 80 K and under ultra high vacuum. The inelastic and elastic scattering lengths were extracted by fitting the energetic dependence of the measured attenuation lengths to a Fermi liquid based model. A sharp increase in the attenuation length is observed at low injection energies, just above the Schottky barrier height, only for metals on Si(001) substrates. In contrast, the attenuation length measured on Si(111) substrates shows a sharp decrease. These results indicate that interface band structure and parallel momentum conservation have significant impact upon the transport of hot electrons across non epitaxial metal-semiconductor interfaces. In addition, they help to separate effects upon hot electron transport that are inherent to the metal

  4. Treating electron transport in MCNP{sup trademark}

    SciTech Connect

    Hughes, H.G.

    1996-12-31

    The transport of electrons and other charged particles is fundamentally different from that of neutrons and photons. A neutron, in aluminum slowing down from 0.5 MeV to 0.0625 MeV will have about 30 collisions; a photon will have fewer than ten. An electron with the same energy loss will undergo 10{sup 5} individual interactions. This great increase in computational complexity makes a single- collision Monte Carlo approach to electron transport unfeasible for many situations of practical interest. Considerable theoretical work has been done to develop a variety of analytic and semi-analytic multiple-scattering theories for the transport of charged particles. The theories used in the algorithms in MCNP are the Goudsmit-Saunderson theory for angular deflections, the Landau an theory of energy-loss fluctuations, and the Blunck-Leisegang enhancements of the Landau theory. In order to follow an electron through a significant energy loss, it is necessary to break the electron`s path into many steps. These steps are chosen to be long enough to encompass many collisions (so that multiple-scattering theories are valid) but short enough that the mean energy loss in any one step is small (for the approximations in the multiple-scattering theories). The energy loss and angular deflection of the electron during each step can then be sampled from probability distributions based on the appropriate multiple- scattering theories. This subsumption of the effects of many individual collisions into single steps that are sampled probabilistically constitutes the ``condensed history`` Monte Carlo method. This method is exemplified in the ETRAN series of electron/photon transport codes. The ETRAN codes are also the basis for the Integrated TIGER Series, a system of general-purpose, application-oriented electron/photon transport codes. The electron physics in MCNP is similar to that of the Integrated TIGER Series.

  5. Nonequilibrium electronic phenomena and the chemical energy accommodation during heterogeneous recombination of atomic hydrogen on the manganese doped willemite

    NASA Astrophysics Data System (ADS)

    Grankin, D. V.; Grankin, V. P.; Styrov, V. V.; Sushchikh, M.

    2016-03-01

    The surface chemiluminescence of Zn2SiO4-Mn phosphor (λmax = 525 nm) has been studied under excitation by exoergic interaction of H-atoms with its surface. We have found that the pre-irradiation of the Zn2SiO4-Mn by UV light results in the transient increase in the luminescence intensity by two orders of magnitude. On the other hand, deposition of Pd-nanoparticles on the surface leads to luminescence quenching. These two effects are associated with the energy accommodation in the gas-surface interaction via electronic channel by the filled electron traps of the insulating phosphor or by metallic electrons of the Pd-nanoparticles.

  6. Signatures of the electronic nature of pairing in high-Tc superconductors obtained by non-equilibrium boson spectroscopy

    PubMed Central

    Krasnov, Vladimir M.; Katterwe, Sven-Olof; Rydh, Andreas

    2013-01-01

    Understanding the pairing mechanism that gives rise to high-temperature superconductivity is one of the longest-standing problems of condensed-matter physics. Almost three decades after its discovery, even the question of whether or not phonons are involved remains a point of contention to some. Here we describe a technique for determining the spectra of bosons generated during the formation of Cooper pairs on recombination of hot electrons as they tunnel between the layers of a cuprate superconductor. The results obtained indicate that the bosons that mediate pairing decay over micrometre-scale distances and picosecond timescales, implying that they propagate at a speed of around 106 m s−1. This value is more than two orders of magnitude greater than the phonon propagation speed but close to Fermi velocity for electrons, suggesting that the pairing mechanism is mediated by unconventional repulsive electron–electron, rather than attractive electron–phonon, interactions. PMID:24336159

  7. Dynamics of charge transfer: Rate processes formulated with nonequilibrium Green's functions

    SciTech Connect

    Yeganeh, Sina; Ratner, Mark A.; Mujica, Vladimiro

    2007-04-28

    The authors examine the connection between electron transport under bias in a junction and nonadiabatic intramolecular electron transfer (ET). It is shown that under certain assumptions it is possible to define a stationary current that allows the computation of the intramolecular transfer rate using the same formalism that is employed in the description of transport. They show that the nonequilibrium Green's function formalism of quantum transport can be used to calculate the ET rate. The formal connection between electron transport and electron transfer is made, and they work out the simple case of an electronic level coupled to a vibrational mode representing a thermal bath and show that the result is the same as expected from a Fermi golden rule treatment, and in the high-temperature limit yields the Marcus electron transfer theory. The usefulness of this alternative formulation of rates is discussed.

  8. Study of electron transport in hydrocarbon gases

    NASA Astrophysics Data System (ADS)

    Hasegawa, H.; Date, H.

    2015-04-01

    The drift velocity and the effective ionization coefficient of electrons in the organic gases, C2H2, C2H4, C2H6, CH3OH, C2H5OH, C6H6, and C6H5CH3, have been measured over relatively wide ranges of density-reduced electric fields (E/N) at room temperature (around 300 K). The drift velocity was measured, based on the arrival-time spectra of electrons by using a double-shutter drift tube over the E/N range from 300 to 2800 Td, and the effective ionization coefficient (α - η) was determined by the steady-state Townsend method from 150 to 3000 Td. Whenever possible, these parameters were compared with those available in the literature. It has been shown that the swarm parameters for these gases have specific tendencies, depending on their molecular configurations.

  9. Conditioner for a helically transported electron beam

    SciTech Connect

    Wang, C.

    1992-05-01

    The kinetic theory is developed to investigate a conditioner for a helically imported electron beam. Linear expressions for axial velocity spread are derived. Numerical simulation is used to check the theoretical results and examine nonlinear aspects of the conditioning process. The results show that in the linear regime the action of the beam conditioner on a pulsed beam mainly depends on the phase at which the beam enters the conditioner and depends only slightly on the operating wavelength. In the nonlinear regime, however, the action of the conditioner strongly depends on the operating wavelength and only slightly upon the entrance phase. For a properly chosen operating wavelength, a little less than the electron's relativistic cyclotron wavelength, the conditioner can decrease the axial velocity spread of a pulsed beam down to less than one-third of its initial value.

  10. Anomalous cross field electron transport in a Hall effect thruster

    SciTech Connect

    Boniface, C.; Garrigues, L.; Hagelaar, G. J. M.; Boeuf, J. P.; Gawron, D.; Mazouffre, S.

    2006-10-16

    The origin of anomalous electron transport across the magnetic field in the channel of a Hall effect thruster has been the subject of controversy, and the relative importance of electron-wall collisions and plasma turbulence on anomalous transport is not clear. From comparisons between Fabry-Perot measurements and hybrid model calculations of the ion velocity profile in a 5 kW Hall effect thruster, we deduce that one and the same mechanism is responsible for anomalous electron transport inside and outside the Hall effect thruster channel. This suggests that the previous assumption that Bohm anomalous conductivity is dominant outside the thruster channel whereas electron-wall conductivity prevails inside the channel is not valid.

  11. TOPICAL REVIEW: Electron transport in indium arsenide nanowires

    NASA Astrophysics Data System (ADS)

    Dayeh, Shadi A.

    2010-02-01

    The vapor--liquid--solid growth of semiconductor nanowires led to the implementation of engineered electronic and optoelectronic one-dimensional nanostructures with outstanding promise for device applications. To realize this promise, detailed understanding and control over their growth, crystal structure, and transport properties and their combined impact on device performance is vital. Here, we review our work on electron transport in InAs nanowires in a variety of device schemes. First, we provide a brief introduction and historical perspective on growth and transport studies in InAs NWs. Second, we discuss and present experimental measurements of ballistic transport in InAs nanowires over ~200 nm length scale, which indicates a large electron mean free path and correlates with the high electron mobility measured on similar nanowires. Third, we devise a device model that enables accurate estimation of transport coefficients from field-effect transistor measurements by taking into account patristic device components. We utilize this model to reveal the impact of surface states, diameter, lateral and vertical fields, as well as crystal structure, on electron transport and transport coefficient calculation. We show in these studies that electron transport in InAs nanowires is dominated by surface state effects that introduce measurement artifacts in parameter extraction, reduce electron mobility for smaller diameters, and degrade the subthreshold characteristics of transistors made of Zinc Blende InAs nanowires. This device model is also used for isolating vertical and lateral field effects on electron transport in nanowire transistor channels and explaining observed negative differential conductance and mobility degradation at high injection fields, which is supported by electro-thermal simulations and microstructure failure analysis. We adopt the concept of lack of inversion symmetry in polar III-V materials and the resultant spontaneous polarization charges

  12. Quasi-two dimensional simulations of electron thermal transport

    NASA Astrophysics Data System (ADS)

    Holder, B.; Horton, W.

    2003-10-01

    There exist two leading theoretical turbulent transport models which are driven by the electron temperature gradient and induce anomalous electron transport in tokamaks: (1) electron temperature gradient (ETG) and (2) trapped-electron mode (TEM) turbulence [1,2]. In ETG turbulence, the instability leads to the formation of small scale (on the order of q ρe R/L_Te and c / ω_pe) vortices which provide transport via the toroidal curvature analog of Rayleigh-Benard convection. In contrast, the larger scale (on the order of ρ_s) TEM/ITG turbulence has no clear critical electron temperature gradient and can be driven by the density gradient alone or the ion temperature gradient. Thus, we present 2D psuedo-spectral simulations of these two models and constrast their electron transport properties. Particular attention is given to the scaling of the anomalous heat flux with the electron temperature gradient, holding other parameters fixed. 1. G. G.Craddock, et al., Phys. Plasmas 1 (6), 1877 (1994). 2. D.A. Baver, P.W. Terry, and R. Gatto, Phys. Plasmas 9 (8), 3318 (2002).

  13. Electron Transport in Graphene Nanoribbon Field-Effect Transistor under Bias and Gate Voltages: Isochemical Potential Approach.

    PubMed

    Yun, Jeonghun; Lee, Geunsik; Kim, Kwang S

    2016-07-01

    Zigzag graphene nanoribbon (zGNR) of narrow width has a moderate energy gap in its antiferromagnetic ground state. So far, first-principles electron transport calculations have been performed using nonequilibrium Green function (NEGF) method combined with density functional theory (DFT). However, the commonly practiced bottom-gate control has not been studied computationally due to the need to simulate an electron reservoir that fixes the chemical potential of electrons in the zGNR and electrodes. Here, we present the isochemical potential scheme to describe the top/back-gate effect using external potential. Then, we examine the change in electronic state under the modulation of chemical potential and the subsequent electron transport phenomena in zGNR transistor under substantial top-/back-gate and bias voltages. The gate potential can activate the device states resulting in a boosted current. This gate-controlled current-boosting could be utilized for designing novel zGNR field effect transistors (FETs). PMID:27299184

  14. Study of electron transport in hydrocarbon gases

    SciTech Connect

    Hasegawa, H.; Date, H.

    2015-04-07

    The drift velocity and the effective ionization coefficient of electrons in the organic gases, C{sub 2}H{sub 2}, C{sub 2}H{sub 4}, C{sub 2}H{sub 6}, CH{sub 3}OH, C{sub 2}H{sub 5}OH, C{sub 6}H{sub 6}, and C{sub 6}H{sub 5}CH{sub 3}, have been measured over relatively wide ranges of density-reduced electric fields (E/N) at room temperature (around 300 K). The drift velocity was measured, based on the arrival-time spectra of electrons by using a double-shutter drift tube over the E/N range from 300 to 2800 Td, and the effective ionization coefficient (α − η) was determined by the steady-state Townsend method from 150 to 3000 Td. Whenever possible, these parameters were compared with those available in the literature. It has been shown that the swarm parameters for these gases have specific tendencies, depending on their molecular configurations.

  15. Donor-acceptor electron transport mediated by solitons.

    PubMed

    Brizhik, L S; Piette, B M A G; Zakrzewski, W J

    2014-11-01

    We study the long-range electron and energy transfer mediated by solitons in a quasi-one-dimensional molecular chain (conjugated polymer, alpha-helical macromolecule, etc.) weakly bound to a donor and an acceptor. We show that for certain sets of parameter values in such systems an electron, initially located at the donor molecule, can tunnel to the molecular chain, where it becomes self-trapped in a soliton state, and propagates to the opposite end of the chain practically without energy dissipation. Upon reaching the end, the electron can either bounce back and move in the opposite direction or, for suitable parameter values of the system, tunnel to the acceptor. We estimate the energy efficiency of the donor-acceptor electron transport depending on the parameter values. Our calculations show that the soliton mechanism works for the parameter values of polypeptide macromolecules and conjugated polymers. We also investigate the donor-acceptor electron transport in thermalized molecular chains. PMID:25493866

  16. Donor-acceptor electron transport mediated by solitons

    NASA Astrophysics Data System (ADS)

    Brizhik, L. S.; Piette, B. M. A. G.; Zakrzewski, W. J.

    2014-11-01

    We study the long-range electron and energy transfer mediated by solitons in a quasi-one-dimensional molecular chain (conjugated polymer, alpha-helical macromolecule, etc.) weakly bound to a donor and an acceptor. We show that for certain sets of parameter values in such systems an electron, initially located at the donor molecule, can tunnel to the molecular chain, where it becomes self-trapped in a soliton state, and propagates to the opposite end of the chain practically without energy dissipation. Upon reaching the end, the electron can either bounce back and move in the opposite direction or, for suitable parameter values of the system, tunnel to the acceptor. We estimate the energy efficiency of the donor-acceptor electron transport depending on the parameter values. Our calculations show that the soliton mechanism works for the parameter values of polypeptide macromolecules and conjugated polymers. We also investigate the donor-acceptor electron transport in thermalized molecular chains.

  17. Evidence for global electron transportation into the jovian inner magnetosphere.

    PubMed

    Yoshioka, K; Murakami, G; Yamazaki, A; Tsuchiya, F; Kimura, T; Kagitani, M; Sakanoi, T; Uemizu, K; Kasaba, Y; Yoshikawa, I; Fujimoto, M

    2014-09-26

    Jupiter's magnetosphere is a strong particle accelerator that contains ultrarelativistic electrons in its inner part. They are thought to be accelerated by whistler-mode waves excited by anisotropic hot electrons (>10 kiloelectron volts) injected from the outer magnetosphere. However, electron transportation in the inner magnetosphere is not well understood. By analyzing the extreme ultraviolet line emission from the inner magnetosphere, we show evidence for global inward transport of flux tubes containing hot plasma. High-spectral-resolution scanning observations of the Io plasma torus in the inner magnetosphere enable us to generate radial profiles of the hot electron fraction. It gradually decreases with decreasing radial distance, despite the short collisional time scale that should thermalize them rapidly. This indicates a fast and continuous resupply of hot electrons responsible for exciting the whistler-mode waves. PMID:25258073

  18. Probing in Space and Time the Nuclear Motion Driven by Nonequilibrium Electronic Dynamics in Ultrafast Pumped N2.

    PubMed

    Ajay, J; Šmydke, J; Remacle, F; Levine, R D

    2016-05-19

    An ultrafast electronic excitation of N2 in the vacuum ultraviolet creates a nonstationary coherent linear superposition of interacting valence and Rydberg states resulting in a net oscillating dipole moment. There is therefore a linear response to an electrical field that can be queried by varying the time delay between the pump and a second optical probe pulse. Both the pump and probe pulses are included in our computation as part of the Hamiltonian, and the time-dependent wave function for both electronic and nuclear dynamics is computed using a grid representation for the internuclear coordinate. Even on an ultrafast time scale there are several processes that can be discerned beyond the expected coherence oscillations. In particular, the coupling between the excited valence and Rydberg states of the same symmetry is very evident and can be directly probed by varying the delay between pulse and probe. For quite a number of vibrations the nuclear motion does not dephase the electronic disequilibrium. However, the nuclear motion does modulate the dipolar response by taking the wave packet in and out of the Franck-Condon region and by its strong influence on the coupling of the Rydberg and valence states. A distinct isotope effect arises from the dependence of the interstate coupling on the nuclear mass. PMID:26937745

  19. Optical spectroscopy of molecular junctions: Nonequilibrium Green's functions perspective.

    PubMed

    Gao, Yi; Galperin, Michael

    2016-05-01

    We consider optical spectroscopy of molecular junctions from the quantum transport perspective when radiation field is quantized and optical response of the system is simulated as photon flux. Using exact expressions for photon and electronic fluxes derived within the nonequilibrium Green function (NEGF) methodology and utilizing fourth order diagrammatic perturbation theory (PT) in molecular coupling to radiation field, we perform simulations employing realistic parameters. Results of the simulations are compared to the bare PT which is usually employed in studies on nonlinear optical spectroscopy to classify optical processes. We show that the bare PT violates conservation laws, while flux conserving NEGF formulation mixes optical processes. PMID:27155631

  20. Optical spectroscopy of molecular junctions: Nonequilibrium Green's functions perspective

    NASA Astrophysics Data System (ADS)

    Gao, Yi; Galperin, Michael

    2016-05-01

    We consider optical spectroscopy of molecular junctions from the quantum transport perspective when radiation field is quantized and optical response of the system is simulated as photon flux. Using exact expressions for photon and electronic fluxes derived within the nonequilibrium Green function (NEGF) methodology and utilizing fourth order diagrammatic perturbation theory (PT) in molecular coupling to radiation field, we perform simulations employing realistic parameters. Results of the simulations are compared to the bare PT which is usually employed in studies on nonlinear optical spectroscopy to classify optical processes. We show that the bare PT violates conservation laws, while flux conserving NEGF formulation mixes optical processes.

  1. Assessment of nonequilibrium radiation computation methods for hypersonic flows

    NASA Technical Reports Server (NTRS)

    Sharma, Surendra

    1993-01-01

    The present understanding of shock-layer radiation in the low density regime, as appropriate to hypersonic vehicles, is surveyed. Based on the relative importance of electron excitation and radiation transport, the hypersonic flows are divided into three groups: weakly ionized, moderately ionized, and highly ionized flows. In the light of this division, the existing laboratory and flight data are scrutinized. Finally, an assessment of the nonequilibrium radiation computation methods for the three regimes in hypersonic flows is presented. The assessment is conducted by comparing experimental data against the values predicted by the physical model.

  2. Nonequilibrium thermodynamics of an interface

    NASA Astrophysics Data System (ADS)

    Savin, Thierry; Schweizer, Marco; Öttinger, Hans Christian

    Interfacial thermodynamics has deep ramifications in understanding the boundary conditions of transport theories. We present a formulation of local equilibrium for interfaces that extends the thermodynamics of the ``dividing surface,'' as introduced by Gibbs, to nonequilibrium settings such as evaporation or condensation. By identifying the precise position of the dividing surface in the interfacial region with a gauge degree of freedom, we exploit gauge-invariance requirements to consistently define the intensive variables for the interface. The model is verified under stringent conditions by employing high-precision nonequilibrium molecular dynamics simulations of a coexisting vapor-liquid Lennard-Jones fluid. We conclude that the interfacial temperature is determined using the surface tension as a ``thermometer,'' and can be significantly different from the temperatures of the adjacent phases.

  3. Dissipationless electron transport in photon-dressed nanostructures.

    PubMed

    Kibis, O V

    2011-09-01

    It is shown that the electron coupling to photons in field-dressed nanostructures can result in the ground electron-photon state with a nonzero electric current. Since the current is associated with the ground state, it flows without the Joule heating of the nanostructure and is nondissipative. Such a dissipationless electron transport can be realized in strongly coupled electron-photon systems with the broken time-reversal symmetry--particularly, in quantum rings and chiral nanostructures dressed by circularly polarized photons. PMID:21981519

  4. Electron Collision Cross Sections for the Cl2 Molecule from Electron Transport Coefficients

    NASA Astrophysics Data System (ADS)

    Tuan, Do Anh; Jeon, Byung-Hoon

    2011-08-01

    The measured electron transport coefficients (electron drift velocity, Townsend first ionization coefficient, electron attachment coefficient, and density-normalized effective ionization coefficient) in pure Cl2 have been analyzed to derive the currently best available electron collision cross section set of the elastic and inelastic electron collision cross sections for the Cl2 molecule using an electron swarm study and a two-term approximation of the Boltzmann equation for energy. The electron transport coefficients calculated using the derived cross sections are consistent with the experimental data over a wide range of E/N values (ratio of the electric field E to the neutral number density N). The present electron collision cross section set for the Cl2 molecule is the best available so far for quantitative numerical modeling plasma discharges for processing procedures with materials containing Cl2 molecules.

  5. Nonequilibrium structural condition in the medical TiNi-based alloy surface layer treated by electron beam

    SciTech Connect

    Neiman, Aleksei A. Lotkov, Aleksandr I.; Meisner, Ludmila L. Semin, Viktor O.; Koval, Nikolai N.; Teresov, Anton D.

    2014-11-14

    The research is devoted to study the structural condition and their evolution from the surface to the depth of TiNi specimens treated by low-energy high-current electron beams with surface melting at a beam energy density E = 10 J/cm{sup 2}, number of pulses N = 10, and pulse duration τ = 50 μs. Determined thickness of the remelted layer, found that it has a layered structure in which each layer differs in phase composition and structural phase state. Refinement B2 phase lattice parameters in local areas showed the presence of strong inhomogeneous lattice strain.

  6. Effect of dephasing on DNA sequencing via transverse electronic transport

    SciTech Connect

    Zwolak, Michael; Krems, Matt; Pershin, Yuriy V; Di Ventra, Massimiliano

    2009-01-01

    We study theoretically the effects of dephasing on DNA sequencing in a nanopore via transverse electronic transport. To do this, we couple classical molecular dynamics simulations with transport calculations using scattering theory. Previous studies, which did not include dephasing, have shown that by measuring the transverse current of a particular base multiple times, one can get distributions of currents for each base that are distinguishable. We introduce a dephasing parameter into transport calculations to simulate the effects of the ions and other fluctuations. These effects lower the overall magnitude of the current, but have little effect on the current distributions themselves. The results of this work further implicate that distinguishing DNA bases via transverse electronic transport has potential as a sequencing tool.

  7. Mitochondrial ROS Produced via Reverse Electron Transport Extend Animal Lifespan

    PubMed Central

    Scialò, Filippo; Sriram, Ashwin; Fernández-Ayala, Daniel; Gubina, Nina; Lõhmus, Madis; Nelson, Glyn; Logan, Angela; Cooper, Helen M.; Navas, Plácido; Enríquez, Jose Antonio; Murphy, Michael P.; Sanz, Alberto

    2016-01-01

    Summary Increased production of reactive oxygen species (ROS) has long been considered a cause of aging. However, recent studies have implicated ROS as essential secondary messengers. Here we show that the site of ROS production significantly contributes to their apparent dual nature. We report that ROS increase with age as mitochondrial function deteriorates. However, we also demonstrate that increasing ROS production specifically through respiratory complex I reverse electron transport extends Drosophila lifespan. Reverse electron transport rescued pathogenesis induced by severe oxidative stress, highlighting the importance of the site of ROS production in signaling. Furthermore, preventing ubiquinone reduction, through knockdown of PINK1, shortens lifespan and accelerates aging; phenotypes that are rescued by increasing reverse electron transport. These results illustrate that the source of a ROS signal is vital in determining its effects on cellular physiology and establish that manipulation of ubiquinone redox state is a valid strategy to delay aging. PMID:27076081

  8. Progress in Simulating Turbulent Electron Thermal Transport in NSTX

    SciTech Connect

    Guttenfelder, Walter; Kaye, S. M.; Ren, Y.; Bell, R. E.; Hammett, G. W.; LeBlanc, B. P.; Mikkelsen, D. R.; Peterson, J. L.; Nevins, W. M.; Candy, J.; Yuh, H.

    2013-07-17

    Nonlinear simulations based on multiple NSTX discharge scenarios have progressed to help differentiate unique instability mechanisms and to validate with experimental turbulence and transport data. First nonlinear gyrokinetic simulations of microtearing (MT) turbulence in a high-beta NSTX H-mode discharge predict experimental levels of electron thermal transport that are dominated by magnetic flutter and increase with collisionality, roughly consistent with energy confinement times in dimensionless collisionality scaling experiments. Electron temperature gradient (ETG) simulations predict significant electron thermal transport in some low and high beta discharges when ion scales are suppressed by E x B shear. Although the predicted transport in H-modes is insensitive to variation in collisionality (inconsistent with confinement scaling), it is sensitive to variations in other parameters, particularly density gradient stabilization. In reversed shear (RS) Lmode discharges that exhibit electron internal transport barriers, ETG transport has also been shown to be suppressed nonlinearly by strong negative magnetic shear, s<<0. In many high beta plasmas, instabilities which exhibit a stiff beta dependence characteristic of kinetic ballooning modes (KBM) are sometimes found in the core region. However, they do not have a distinct finite beta threshold, instead transitioning gradually to a trapped electron mode (TEM) as beta is reduced to zero. Nonlinear simulations of this "hybrid" TEM/KBM predict significant transport in all channels, with substantial contributions from compressional magnetic perturbations. As multiple instabilities are often unstable simultaneously in the same plasma discharge, even on the same flux surface, unique parametric dependencies are discussed which may be useful for distinguishing the different mechanisms experimentally.

  9. Collective microdynamics and noise suppression in dispersive electron beam transport

    SciTech Connect

    Gover, Avraham; Dyunin, Egor; Duchovni, Tamir; Nause, Ariel

    2011-12-15

    A general formulation is presented for deep collective interaction micro-dynamics in dispersive e-beam transport. In the regime of transversely coherent interaction, the formulation is applicable to both coherent and random temporal modulation of the electron beam. We demonstrate its use for determining the conditions for suppressing beam current noise below the classical shot-noise level by means of transport through a dispersive section with a small momentum compaction parameter.

  10. Simulation of electron transport in quantum well devices

    NASA Technical Reports Server (NTRS)

    Miller, D. R.; Gullapalli, K. K.; Reddy, V. R.; Neikirk, D. P.

    1992-01-01

    Double barrier resonant tunneling diodes (DBRTD) have received much attention as possible terahertz devices. Despite impressive experimental results, the specifics of the device physics (i.e., how the electrons propagate through the structure) are only qualitatively understood. Therefore, better transport models are warranted if this technology is to mature. In this paper, the Lattice Wigner function is used to explain the important transport issues associated with DBRTD device behavior.

  11. Coherently driven, ultrafast electron-phonon dynamics in transport junctions

    SciTech Connect

    Szekely, Joshua E.; Seideman, Tamar

    2014-07-28

    Although the vast majority of studies of transport via molecular-scale heterojunctions have been conducted in the (static) energy domain, experiments are currently beginning to apply time domain approaches to the nanoscale transport problem, combining spatial with temporal resolution. It is thus an opportune time for theory to develop models to explore both new phenomena in, and new potential applications of, time-domain, coherently driven molecular electronics. In this work, we study the interaction of a molecular phonon with an electronic wavepacket transmitted via a conductance junction within a time-domain model that treats the electron and phonon on equal footing and spans the weak to strong electron-phonon coupling strengths. We explore interference between two coherent energy pathways in the electronic subspace, thus complementing previous studies of coherent phenomena in conduction junctions, where the stationary framework was used to study interference between spatial pathways. Our model provides new insights into phase decoherence and population relaxation within the electronic subspace, which have been conventionally treated by density matrix approaches that often rely on phenomenological parameters. Although the specific case of a transport junction is explored, our results are general, applying also to other instances of coupled electron-phonon systems.

  12. Transport Properties of III-N Hot Electron Transistors

    NASA Astrophysics Data System (ADS)

    Suntrup, Donald J., III

    Unipolar hot electron transistors (HETs) represent a tantalizing alternative to established bipolar transistor technologies. During device operation electrons are injected over a large emitter barrier into the base where they travel along the device axis with very high velocity. Upon arrival at the collector barrier, high-energy electrons pass over the barrier and contribute to collector current while low-energy electrons are quantum mechanically reflected back into the base. Designing the base with thickness equal to or less than the hot electron mean free path serves to minimize scattering events and thus enable quasi-ballistic operation. Large current gain is achieved by increasing the ratio of transmitted to reflected electrons. Although III-N HETs have undergone substantial development in recent years, there remain ample opportunities to improve key device metrics. In order to engineer improved device performance, a deeper understanding of the operative transport physics is needed. Fortunately, the HET provides fertile ground for studying several prominent electron transport phenomena. In this thesis we present results from several studies that use the III-N HET as both emitter and analyzer of hot electron momentum states. The first provides a measurement of the hot electron mean free path and the momentum relaxation rate in GaN; the second relies on a new technique called electron injection spectroscopy to investigate the effects of barrier height inhomogeneity in the emitter. To supplement our analysis we develop a comprehensive theory of coherent electron transport that allows us to model the transfer characteristics of complex heterojunctions. Such a model provides a theoretical touchstone with which to compare our experimental results. While these studies are of potential interest in their own right, we interpret the results with an eye toward improving next-generation device performance.

  13. Electronic measurement and control of spin transport in silicon

    NASA Astrophysics Data System (ADS)

    Appelbaum, Ian; Huang, Biqin; Monsma, Douwe J.

    2007-05-01

    The spin lifetime and diffusion length of electrons are transport parameters that define the scale of coherence in spintronic devices and circuits. As these parameters are many orders of magnitude larger in semiconductors than in metals, semiconductors could be the most suitable for spintronics. So far, spin transport has only been measured in direct-bandgap semiconductors or in combination with magnetic semiconductors, excluding a wide range of non-magnetic semiconductors with indirect bandgaps. Most notable in this group is silicon, Si, which (in addition to its market entrenchment in electronics) has long been predicted a superior semiconductor for spintronics with enhanced lifetime and transport length due to low spin-orbit scattering and lattice inversion symmetry. Despite this promise, a demonstration of coherent spin transport in Si has remained elusive, because most experiments focused on magnetoresistive devices; these methods fail because of a fundamental impedance mismatch between ferromagnetic metal and semiconductor, and measurements are obscured by other magnetoelectronic effects. Here we demonstrate conduction-band spin transport across 10μm undoped Si in a device that operates by spin-dependent ballistic hot-electron filtering through ferromagnetic thin films for both spin injection and spin detection. As it is not based on magnetoresistance, the hot-electron spin injection and spin detection avoids impedance mismatch issues and prevents interference from parasitic effects. The clean collector current shows independent magnetic and electrical control of spin precession, and thus confirms spin coherent drift in the conduction band of silicon.

  14. Electronic transport properties of indolyl spirooxazine/merooxazine-based light-driven molecular switch: The effect of amino/nitro substituents

    NASA Astrophysics Data System (ADS)

    Zhao, H.; Xu, Y. Q.; Zhao, W. K.; Gao, K.; Liu, D. S.

    2014-03-01

    By applying non-equilibrium Green's function formulation combined with first-principles density functional theory, we explore the electronic transport properties of indolinospironaphthoxazine (SO)/indolinomeronaphthoxazine (MO). The results indicate that the MO allows a far larger current than the SO. The substituent group can cause shifts of the energy levels. Higher ON/OFF current ratio can be obtained if either amino or nitro substituent is placed at the position of naphthalene moiety. Our results suggest that such molecular wires can generally display switching function and the efficiency can be increased by adding certain substituent groups to the molecules.

  15. Role of Inelastic Electron–Phonon Scattering in Electron Transport through Ultra-Scaled Amorphous Phase Change Material Nanostructures

    SciTech Connect

    Liu, Jie; Xu, Xu; Anantram, M.P.

    2014-09-01

    The electron transport through ultra-scaled amorphous phase change material (PCM) GeTe is investigated by using ab initio molecular dynamics, density functional theory, and non-equilibrium Green’s function, and the inelastic electron–phonon scattering is accounted for by using the Born approximation. It is shown that, in ultra-scaled PCM device with 6 nm channel length, < 4 % of the energy carried by the incident electrons from the source is transferred to the atomic lattice before reaching the drain, indicating that the electron transport is largely elastic. Our simulation results show that the inelastic electron–phonon scattering, which plays an important role to excite trapped electrons in bulk PCM devices, exerts very limited influence on the current density value and the shape of current–voltage curve of ultra-scaled PCM devices. The analysis reveals that the Poole–Frenkel law and the Ohm’s law, which are the governing physical mechanisms of the bulk PCM devices, cease to be valid in the ultra-scaled PCM devices.

  16. Electronic transport in polycrystalline samples of icosahedral phases

    NASA Astrophysics Data System (ADS)

    Vekilov, Yu. Kh.; Chernikov, M. A.; Dolinichek, Ya.

    2016-01-01

    The low-temperature electronic transport in polycrystals of quasicrystalline phases with an icosahedral structure has been analyzed within the model of the granular electronic system. In this model, the grains (drops) of a metallic icosahedral phase are surrounded by extended defects and grain boundaries, which create an insulating environment. The electron transport in this model is determined by the size quantization of electronic states inside metallic grains, by intergranular tunneling, and by electrostatic barriers. Depending on the temperature and structural state of the system, the hopping conductivity with variable lengths of jumps in the Efros-Shklovskii or Mott regime is observed with predominantly elastic cotunneling. In the case of strong intergranular coupling, the system passes into the metallic regime with the exponential temperature dependence of the electrical conductivity.

  17. First-principles study on the electronic, magnetic and spin transport properties of CU(6bpyNO)Cl2

    NASA Astrophysics Data System (ADS)

    Sun, Guoliang; Ding, J. F.

    2015-11-01

    The electronic structure and magnetic properties of organic Cu(6bpyNO)Cl2 have been studied by using the first-principles calculations based on density-functional theory. It is shown that the total spin magnetic moment per molecule is about 2.00 μB, which mainly comes from the Cu2+. Cu(6bpyNO)Cl2 has a semiconductor characteristic. We also calculate the spin transport properties of Cu(6bpyNO)Cl2 connected with gold electrodes by using the density-functional theory combined with the nonequilibrium Green's function, and find it exhibits nearly 100% spin polarization and obvious negative differential resistance effect, which are explained by the calculated spin-polarized transmission spectra. These studies indicate that Cu(6bpyNO)Cl2 should be useful in organic spintronic applications.

  18. Study of Electron Transport and Amplification in Diamond

    SciTech Connect

    Muller, Erik M.; Ben-Zvi, Ilan

    2013-03-31

    As a successful completion of this award, my group has demonstrated world-leading electron gain from diamond for use in a diamond-amplified photocathode. Also, using high-resolution photoemission measurements we were able to uncover exciting new physics of the electron emission mechanisms from hydrogen terminated diamond. Our work, through the continued support of HEP, has resulted in a greater understanding of the diamond material science, including current limits, charge transport modeling, and spatial uniformity.

  19. Origin of electronic transport of lithium phthalocyanine iodine crystal

    SciTech Connect

    Koike, Noritake; Oda, Masato; Shinozuka, Yuzo

    2013-12-04

    The electronic structures of Lithium Phthalocyanine Iodine are investigated using density functional theory. Comparing the band structures of several model crystals, the metallic conductivity of highly doped LiPcI{sub x} can be explained by the band of doped iodine. These results reveal that there is a new mechanism for electronic transport of doped organic semiconductors that the dopant band plays the main role.

  20. Two-stream approach to electron transport and thermalization

    SciTech Connect

    Stamnes, K.

    1981-04-01

    An explicit solution to the electron transport and energy degradation problem is presented in the two-stream approximation. The validity of this simple approach is discussed, and it is shown that it can be extended to high electron energies (appropriate for applications to auroras) provided the coupling between the two streams, described by the backscatter ratio, is correctly estimated. A simple formula for the backscatter ratio which can be used at all energies is derived.

  1. Colloquium: Transport in strongly correlated two dimensional electron fluids

    NASA Astrophysics Data System (ADS)

    Spivak, B.; Kravchenko, S. V.; Kivelson, S. A.; Gao, X. P. A.

    2010-04-01

    An overview of the measured transport properties of the two dimensional electron fluids in high mobility semiconductor devices with low electron densities is presented as well as some of the theories that have been proposed to account for them. Many features of the observations are not easily reconciled with a description based on the well understood physics of weakly interacting quasiparticles in a disordered medium. Rather, they reflect new physics associated with strong correlation effects, which warrant further study.

  2. Electron transport in magnetrons by a posteriori Monte Carlo simulations

    NASA Astrophysics Data System (ADS)

    Costin, C.; Minea, T. M.; Popa, G.

    2014-02-01

    Electron transport across magnetic barriers is crucial in all magnetized plasmas. It governs not only the plasma parameters in the volume, but also the fluxes of charged particles towards the electrodes and walls. It is particularly important in high-power impulse magnetron sputtering (HiPIMS) reactors, influencing the quality of the deposited thin films, since this type of discharge is characterized by an increased ionization fraction of the sputtered material. Transport coefficients of electron clouds released both from the cathode and from several locations in the discharge volume are calculated for a HiPIMS discharge with pre-ionization operated in argon at 0.67 Pa and for very short pulses (few µs) using the a posteriori Monte Carlo simulation technique. For this type of discharge electron transport is characterized by strong temporal and spatial dependence. Both drift velocity and diffusion coefficient depend on the releasing position of the electron cloud. They exhibit minimum values at the centre of the race-track for the secondary electrons released from the cathode. The diffusion coefficient of the same electrons increases from 2 to 4 times when the cathode voltage is doubled, in the first 1.5 µs of the pulse. These parameters are discussed with respect to empirical Bohm diffusion.

  3. Molecular electronics: Some views on transport junctions and beyond

    PubMed Central

    Joachim, Christian; Ratner, Mark A.

    2005-01-01

    The field of molecular electronics comprises a fundamental set of issues concerning the electronic response of molecules as parts of a mesoscopic structure and a technology-facing area of science. We will overview some important aspects of these subfields. The most advanced ideas in the field involve the use of molecules as individual logic or memory units and are broadly based on using the quantum state space of the molecule. Current work in molecular electronics usually addresses molecular junction transport, where the molecule acts as a barrier for incoming electrons: This is the fundamental Landauer idea of “conduction as scattering” generalized to molecular junction structures. Another point of view in terms of superexchange as a guiding mechanism for coherent electron transfer through the molecular bridge is discussed. Molecules generally exhibit relatively strong vibronic coupling. The last section of this overview focuses on vibronic effects, including inelastic electron tunneling spectroscopy, hysteresis in junction charge transport, and negative differential resistance in molecular transport junctions. PMID:15956192

  4. Fluctuating-bias controlled electron transport in molecular junctions

    NASA Astrophysics Data System (ADS)

    Ridley, Michael; MacKinnon, Angus; Kantorovich, Lev

    2016-05-01

    We consider the problem of transport through a multiterminal molecular junction in the presence of a stochastic bias, which can also be used to describe transport through fluctuating molecular energy levels. To describe these effects, we first make a simple extension of our previous work [Phys. Rev. B 91, 125433 (2015), 10.1103/PhysRevB.91.125433] to show that the problem of tunneling through noisy energy levels can be mapped onto the problem of a noisy driving bias, which appears in the Kadanoff-Baym equations for this system in an analogous manner to the driving term in the Langevin equation for a classical circuit. This formalism uses the nonequilibrium Green's function method to obtain analytically closed formulas for transport quantities within the wide-band limit approximation for an arbitrary time-dependent bias and it is automatically partition free. We obtain exact closed formulas for both the colored and white noise-averaged current at all times. In the long-time limit, these formulas possess a Landauer-Büttiker-type structure which enables the extraction of an effective transmission coefficient for the transport. Expanding the Fermi function into a series of simple poles, we find an exact formal relation between the parameters which characterize the bias fluctuations and the poles of the Fermi function. This enables us to describe the effect of the temperature and the strength of the fluctuations on the averaged current which we interpret as a quantum analog to the classical fluctuation-dissipation theorem. We use these results to convincingly refute some recent results on the multistability of the current through a fluctuating level, simultaneously verifying that our formalism satisfies some well-known theorems on the asymptotic current. Finally, we present numerical results for the current through a molecular chain which demonstrate a transition from nonlinear to linear I -V characteristics as the strength of fluctuations is increased, as well as a

  5. Thermochemical Nonequilibrium 2D Modeling of Nitrogen Inductively Coupled Plasma Flow

    NASA Astrophysics Data System (ADS)

    Yu, Minghao; Yusuke, Takahashi; Hisashi, Kihara; Ken-ichi, Abe; Kazuhiko, Yamada; Takashi, Abe; Satoshi, Miyatani

    2015-09-01

    Two-dimensional (2D) numerical simulations of thermochemical nonequilibrium inductively coupled plasma (ICP) flows inside a 10-kW inductively coupled plasma wind tunnel (ICPWT) were carried out with nitrogen as the working gas. Compressible axisymmetric Navier-Stokes (N-S) equations coupled with magnetic vector potential equations were solved. A four-temperature model including an improved electron-vibration relaxation time was used to model the internal energy exchange between electron and heavy particles. The third-order accuracy electron transport properties (3rd AETP) were applied to the simulations. A hybrid chemical kinetic model was adopted to model the chemical nonequilibrium process. The flow characteristics such as thermal nonequilibrium, inductive discharge, effects of Lorentz force were made clear through the present study. It was clarified that the thermal nonequilibrium model played an important role in properly predicting the temperature field. The prediction accuracy can be improved by applying the 3rd AETP to the simulation for this ICPWT. supported by Grant-in-Aid for Scientific Research (No. 23560954), sponsored by the Japan Society for the Promotion of Science

  6. Photosynthetic electron transport system promotes synthesis of Au-nanoparticles.

    PubMed

    Shabnam, Nisha; Pardha-Saradhi, P

    2013-01-01

    In this communication, a novel, green, efficient and economically viable light mediated protocol for generation of Au-nanoparticles using most vital organelle, chloroplasts, of the plant system is portrayed. Thylakoids/chloroplasts isolated from Potamogeton nodosus (an aquatic plant) and Spinacia oleracea (a terrestrial plant) turned Au³⁺ solutions purple in presence of light of 600 µmol m⁻² s⁻¹ photon flux density (PFD) and the purple coloration intensified with time. UV-Vis spectra of these purple colored solutions showed absorption peak at ∼545 nm which is known to arise due to surface plasmon oscillations specific to Au-nanoparticles. However, thylakoids/chloroplasts did not alter color of Au³⁺ solutions in dark. These results clearly demonstrated that photosynthetic electron transport can reduce Au³⁺ to Au⁰ which nucleate to form Au-nanoparticles in presence of light. Transmission electron microscopic studies revealed that Au-nanoparticles generated by light driven photosynthetic electron transport system of thylakoids/chloroplasts were in range of 5-20 nm. Selected area electron diffraction and powder X-ray diffraction indicated crystalline nature of these nanoparticles. Energy dispersive X-ray confirmed that these nanoparticles were composed of Au. To confirm the potential of light driven photosynthetic electron transport in generation of Au-nanoparticles, thylakoids/chloroplasts were tested for their efficacy to generate Au-nanoparticles in presence of light of PFD ranging from 60 to 600 µmol m⁻² s⁻¹. The capacity of thylakoids/chloroplasts to generate Au-nanoparticles increased remarkably with increase in PFD, which further clearly demonstrated potential of light driven photosynthetic electron transport in reduction of Au³⁺ to Au⁰ to form nanoparticles. The light driven donation of electrons to metal ions by thylakoids/chloroplasts can be exploited for large scale production of nanoparticles. PMID:23976990

  7. ELECTRONIC AND TRANSPORT PROPERTIES OF THERMOELECTRIC Ru2Si3

    NASA Astrophysics Data System (ADS)

    Singh, David J.; Parker, David

    2013-10-01

    We report calculations of the doping and temperature dependent thermopower of Ru2Si3 based on Boltzmann transport theory and the first principles electronic structure. We find that the performance reported to date can be significantly improved by optimization of the doping level and that ultimately n-type should have higher ZT than p-type.

  8. Investigation of electron beam transport in a helical undulator

    SciTech Connect

    Jeong, Y.U.; Lee, B.C.; Kim, S.K.

    1995-12-31

    Lossless transport of electrons through the undulator is essential for CW operation of the FELs driven by recirculating electrostatic accelerators. We calculate the transport ratio of an electron beam in a helical undulator by using a 3-D simulation code and compare the results with the experimental results. The energy and the current of the electron beam are 400 keV and 2 A, respectively. The 3-D distribution of the magnetic field of a practical permanent-magnet helical undulator is measured and is used in the calculations. The major parameters of the undutlator are : period = 32 mm, number of periods = 20, number of periods in adiabatic region = 3.5, magnetic field strength = 1.3 kG. The transport ratio is very sensitive to the injection condition of the electron beam such as the emittance, the diameter, the divergence, etc.. The injection motion is varied in the experiments by changing the e-gun voltage or the field strength of the focusing magnet located at the entrance of the undulator. It is confirmed experimentally and with simulations that most of the beam loss occurs at the adiabatic region of the undulator regardless of the length of the adiabatic region The effect of axial guiding magnetic field on the beam finish is investigated. According to the simulations, the increase of the strength of axial magnetic field from 0 to 1 kG results in the increase of the transport ratio from 15 % to 95%.

  9. Transport Experiments on 2D Correlated Electron Physics in Semiconductors

    SciTech Connect

    Tsui, Daniel

    2014-03-24

    This research project was designed to investigate experimentally the transport properties of the 2D electrons in Si and GaAs, two prototype semiconductors, in several new physical regimes that were previously inaccessible to experiments. The research focused on the strongly correlated electron physics in the dilute density limit, where the electron potential energy to kinetic energy ratio rs>>1, and on the fractional quantum Hall effect related physics in nuclear demagnetization refrigerator temperature range on samples with new levels of purity and controlled random disorder.

  10. Electron energy transport and magnetic curvature driven modes

    SciTech Connect

    Coppi, B.; Tang, W.M.

    1984-10-01

    A transport coefficient for anomalous electron thermal conduction is constructed on the basis of the so-called Principle of Profile Consistency. It is assumed that the relevant modes in plasma where a substantial fraction of the electron population is magnetically trapped produce magnetic reconnection at a microscopic level and are driven by the combined effects of the plasma pressure gradient and the magnetic field curvature. Consequently, the scaling for the electron energy confinement time exhibits a strongly favorable dependence on the radius of magnetic curvature.

  11. Optimal-transport formulation of electronic density-functional theory

    NASA Astrophysics Data System (ADS)

    Buttazzo, Giuseppe; De Pascale, Luigi; Gori-Giorgi, Paola

    2012-06-01

    The most challenging scenario for Kohn-Sham density-functional theory, that is, when the electrons move relatively slowly trying to avoid each other as much as possible because of their repulsion (strong-interaction limit), is reformulated here as an optimal transport (or mass transportation theory) problem, a well-established field of mathematics and economics. In practice, we show that to solve the problem of finding the minimum possible internal repulsion energy for N electrons in a given density ρ(r) is equivalent to find the optimal way of transporting N-1 times the density ρ into itself, with the cost function given by the Coulomb repulsion. We use this link to set the strong-interaction limit of density-functional theory on firm ground and to discuss the potential practical aspects of this reformulation.

  12. Neoclassical electron and ion transport in toroidally rotating plasmas

    SciTech Connect

    Sugama, H.; Horton, W.

    1997-06-01

    Neoclassical transport processes of electrons and ions are investigated in detail for toroidally rotating axisymmetric plasmas with large flow velocities on the order of the ion thermal speed. The Onsager relations for the flow-dependent neoclassical transport coefficients are derived from the symmetry properties of the drift kinetic equation with the self-adjoint collision operator. The complete neoclassical transport matrix with the Onsager symmetry is obtained for the rotating plasma consisting of electrons and single-species ions in the Pfirsch{endash}Schl{umlt u}ter and banana regimes. It is found that the inward banana fluxes of particles and toroidal momentum are driven by the parallel electric field, which are phenomena coupled through the Onsager symmetric off-diagonal coefficients to the parallel currents caused by the radial thermodynamic forces conjugate to the inward fluxes, respectively. {copyright} {ital 1997 American Institute of Physics.}

  13. Electronic band gaps and transport in Cantor graphene superlattices

    NASA Astrophysics Data System (ADS)

    Xu, Yi; He, Ying; Yang, Yanfang; Zhang, Huifang

    2015-04-01

    The electronic band gap and transport in Cantor graphene superlattices are investigated theoretically. It is found that such fractal structure can possess an unusual Dirac point located at the energy corresponding to the zero-averaged wave number (zero- k ‾) . The location of the Dirac point shifts to lower energy with the increase of order number. The zero- k ‾ gap is robust against the lattice constants and less sensitive to the incidence angle. Moreover, multi-Dirac-points may appear by adjusting the lattice constants and the order, and an expression for their location is derived. The control of electron transport in such fractal structure may lead to potential applications in graphene-based electronic devices.

  14. Electron transport mechanisms in polymer-carbon sphere composites

    NASA Astrophysics Data System (ADS)

    Nieves, Cesar A.; Ramos, Idalia; Pinto, Nicholas J.; Zimbovskaya, Natalya A.

    2016-07-01

    A set of uniform carbon microspheres (CSs) whose diameters have the order of 0.125 μm to 10 μm was prepared from aqueous sucrose solution by means of hydrothermal carbonization of sugar molecules. A pressed pellet was composed by mixing CSs with polyethylene oxide (PEO). Electrical characterization of the pellet was carried out showing Ohmic current-voltage characteristics and temperature-dependent conductivity in the range of 80 K electron transport. It was shown that thermally induced electron tunneling between adjacent spheres may take on an important part in the electron transport through the CS/PEO composites.

  15. Electron transport in naphthylamine-based organic compounds

    NASA Astrophysics Data System (ADS)

    Tse, S. C.; Kwok, K. C.; So, S. K.

    2006-12-01

    Two naphthylamine-based hole transporters, namely, N ,N'-diphenyl-N ,N'-bis(1-naphthyl)(1,1'-biphenyl)-4,4'diamine (NPB) and 4,4',4″-tris(n-(2-naphthyl)-n-phenyl-amino)-triphenylamine (2TNATA), were found to possess electron transporting (ET) abilities. From time-of-flight measurements, values of electron mobilities for NPB and 2TNATA are (6-9)×10-4 and (1-3)×10-4cm2/Vs, respectively, under an applied electric field range of 0.04-0.8MV/cm at 290K. An organic light-emitting diode that employed NPB as the ET material was demonstrated. The electron conducting mechanism of NPB and 2TNATA in relation to the Marcus theory [Rev. Mod. Phys. 65, 599 (1993)] from quantum chemistry will be discussed.

  16. Advanced electronic displays and their potential in future transport aircraft

    NASA Technical Reports Server (NTRS)

    Hatfield, J. J.

    1981-01-01

    It is pointed out that electronic displays represent one of the keys to continued integration and improvement of the effectiveness of avionic systems in future transport aircraft. An employment of modern electronic display media and generation has become vital in connection with the increases in modes and functions of modern aircraft. Requirements for electronic systems of future transports are examined, and a description is provided of the tools which are available for cockpit integration, taking into account trends in information processing and presentation, trends in integrated display devices, and trends concerning input/output devices. Developments related to display media, display generation, and I/O devices are considered, giving attention to a comparison of CRT and flat-panel display technology, advanced HUD technology and multifunction controls. Integrated display formats are discussed along with integrated systems and cockpit configurations.

  17. Ultrafast electron transport in graphene and magnetic nanostructures

    NASA Astrophysics Data System (ADS)

    Turchinovich, Dmitry

    2016-03-01

    Ultrafast terahertz spectroscopy is an ideal tool for observation of dynamics of charge, lattice and spin in solids on the most elementary timescale: in the regime ωτ ~ 1, where ω is the electromagnetic wave oscillation frequency, and τ is the characteristic timescale at which the fundamental phenomena in the three subsystems comprising the solid occur. In this paper two case studies will be discussed. (i) Ultrafast electron transport in graphene. We will show, that the free-carrier conductivity of graphene in arbitrary ultrafast, (sub-)picosecond electric fields is defined by the thermodynamic balance maintained within the electronic structure of graphene acting as thermalized electron gas. Within this simple thermodynamic picture, the electron gas quasi-instantaneously increases its temperature by absorbing the energy of driving ultrafast electric field, and at the same time cools down via a time-retarded, few picosecond-long process of phonon emission. The asymmetry in electron heating and cooling dynamics leads to heat accumulation in the electron population of graphene, concomitantly lowering the chemical potential for hotter electrons, and thereby reducing the intraband conductivity of graphene - an effect crucially important for understanding of ultrafast graphene transistors and photodetectors. (ii) We will also discuss the fundamental observation of spin-controlled electron conduction of Fermilevel electrons in ferromagnetic metals, and will directly quantify the Mott picture of conduction in ferromagnets - the effect directly employed in modern magnetic sensor technologies such as giant magnetoresistance.

  18. Modeling High Altitude EMP using a Non-Equilibrium Electron Swarm Model to Monitor Conduction Electron Evolution (LA-UR-15-26151)

    NASA Astrophysics Data System (ADS)

    Pusateri, E. N.; Morris, H. E.; Nelson, E.; Ji, W.

    2015-12-01

    Electromagnetic pulse (EMP) events in the atmosphere are important physical phenomena that occur through both man-made and natural processes, such as lightning, and can be disruptive to surrounding electrical systems. Due to the disruptive nature of EMP, it is important to accurately predict EMP evolution and propagation with computational models. In EMP, low-energy conduction electrons are produced from Compton electron or photoelectron ionizations with air. These conduction electrons continue to interact with the surrounding air and alter the EMP waveform. Many EMP simulation codes use an equilibrium ohmic model for computing the conduction current. The equilibrium model works well when the equilibration time is short compared to the rise time or duration of the EMP. However, at high altitude, the conduction electron equilibration time can be comparable to or longer than the rise time or duration of the EMP. This matters, for example, when calculating the EMP propagating upward toward a satellite. In these scenarios, the equilibrium ionization rate becomes very large for even a modest electric field. The ohmic model produces an unphysically large number of conduction electrons that prematurely and abruptly short the EMP in the simulation code. An electron swarm model, which simulates the time evolution of conduction electrons, can be used to overcome the limitations exhibited by the equilibrium ohmic model. We have developed and validated an electron swarm model in an environment characterized by electric field and pressure previously in Pusateri et al. (2015). This swarm model has been integrated into CHAP-LA, a state-of-the-art EMP code developed by researchers at Los Alamos National Laboratory, which previously calculated conduction current using an ohmic model. We demonstrate the EMP damping behavior caused by the ohmic model at high altitudes and show improvements on high altitude EMP modeling obtained by employing the swarm model.

  19. Hot Electrons and Energy Transport in Metals at MK Temperatures.

    NASA Astrophysics Data System (ADS)

    Roukes, Michael Lee

    Using a new technique involving the generation of hot carriers, we directly measure energy loss lifetimes for electrons in impure metals at mK temperatures. At these temperatures very weak inelastic scattering processes determine energy transport out of the electron gas. A temperature difference between the electron gas and the lattice can be induced by applying an extremely small electric field (of order 1 (mu)V/cm at 25 mK). This temperature difference reflects the rate at which electrons lose energy to the surroundings. The experiment is carried out using a pair of interdigitated thin film resistors mounted on a millidegree demagnetization cryostat: we obtain electron temperature directly by observing current fluctuations. Noise generated by the resistors is measured using an ultra-sensitive two -channel dc SQUID system, providing femtoamp resolution at KHz frequencies. A dc voltage applied across one resistor imposes the bias field causing electron heating. Phonon temperature in the metal lattice is obtained by measuring noise from a second (unbiased) resistor, which is tightly coupled thermally to the first (biased). Our measurements show that electron heating follows an E('2/5) power law in the regime where electron temperature is largely determined by the electric field, E. This implies a T('-3) law for the energy loss lifetime, suggesting electron -acoustic phonon processes dominate. In the mK temperature regime the conductivity is impurity limited and remains ohmic, even as the electrons heat. Assuming a T('3) dependence and extrapolating our measured rates to higher temperatures, we find agreement with electron-phonon rates measured above 1K in clean bulk metals. This contrasts with results from weak localization experiments showing a power law differing from T('3) and much faster rates. This difference arises because weak localization experiments measure the electron phase coherence lifetime; our electron heating experiments, however, measure an energy

  20. Current Issues in Electron and Positron Transport Theory

    NASA Astrophysics Data System (ADS)

    Robson, Robert

    2007-10-01

    In this paper we review the current status of transport theory for low energy electrons or positrons in gases, in the context of both kinetic theory and fluid modelling. In particular, we focus on the following issues: (i) Muliterm vs two-term representation of the velocity distribution function in solution of Boltzmann's equation; (ii) the effect of non-conservative collisions (attachment, ionization, positron annihilation) on transport properties; (iii) the enduring electron- hydrogen vibrational cross section controversy and possible implications for the Boltzmann equation itself; (iv) closure of the fluid equations and the heat flux ansatz; and (v) correct use of swarm transport coefficients in fluid modelling of low temperature plasmas. Both hydrodynamic and non-hydrodynamic examples will be given, with attention focussed on the Franck-Hertz experiment, particularly the ``window'' of fields in which oscillations of transport properties are produced, and the way in which electric and magnetic fields combine to affect transport properties. In collaboration with co-authors Z. LJ. Petrovi'c, Institute of Physics Belgrade, and R.D. White, James Cook University.

  1. Experiments on viscous transport in pure-electron plasmas

    SciTech Connect

    Kriesel, Jason M.; Driscoll, C. Fred

    1999-12-10

    Viscous transport in pure-electron plasmas is a rearrangement of particles due to like-particle interactions, eventually leading to a confined global thermal equilibrium state. The measured transport is observed to be proportional to the shear in the total (ExB+diamagnetic) fluid rotation of the plasma, for both hollow and monotonic rotation profiles. We determine the local kinematic viscosity, {kappa}, from measurements of the local flux of electrons. The measured viscosity is 50-10{sup 4} times larger than expected from classical transport due to short-range velocity-scattering collisions, but is within a factor of 10 of recent theories by O'Neil and Dubin of transport due to long-range drift collisions. The measured viscosity scales with magnetic field and plasma length roughly as {kappa}{proportional_to}B/L. This scaling suggests a finite-length transport enhancement caused by particles interacting multiple times as they bounce axially between the ends of the plasma.

  2. Nonequilibrium molecular dynamics

    SciTech Connect

    Hoover, W.G. . Dept. of Applied Science Lawrence Livermore National Lab., CA )

    1990-11-01

    The development of nonequilibrium molecular dynamics is described, with emphasis on massively-parallel simulations involving the motion of millions, soon to be billions, of atoms. Corresponding continuum simulations are also discussed. 14 refs., 8 figs.

  3. Electronic transport in benzodifuran single-molecule transistors

    NASA Astrophysics Data System (ADS)

    Xiang, An; Li, Hui; Chen, Songjie; Liu, Shi-Xia; Decurtins, Silvio; Bai, Meilin; Hou, Shimin; Liao, Jianhui

    2015-04-01

    Benzodifuran (BDF) single-molecule transistors have been fabricated in electromigration break junctions for electronic measurements. The inelastic electron tunneling spectrum validates that the BDF molecule is the pathway of charge transport. The gating effect is analyzed in the framework of a single-level tunneling model combined with transition voltage spectroscopy (TVS). The analysis reveals that the highest occupied molecular orbital (HOMO) of the thiol-terminated BDF molecule dominates the charge transport through Au-BDF-Au junctions. Moreover, the energy shift of the HOMO caused by the gate voltage is the main reason for conductance modulation. In contrast, the electronic coupling between the BDF molecule and the gold electrodes, which significantly affects the low-bias junction conductance, is only influenced slightly by the applied gate voltage. These findings will help in the design of future molecular electronic devices.Benzodifuran (BDF) single-molecule transistors have been fabricated in electromigration break junctions for electronic measurements. The inelastic electron tunneling spectrum validates that the BDF molecule is the pathway of charge transport. The gating effect is analyzed in the framework of a single-level tunneling model combined with transition voltage spectroscopy (TVS). The analysis reveals that the highest occupied molecular orbital (HOMO) of the thiol-terminated BDF molecule dominates the charge transport through Au-BDF-Au junctions. Moreover, the energy shift of the HOMO caused by the gate voltage is the main reason for conductance modulation. In contrast, the electronic coupling between the BDF molecule and the gold electrodes, which significantly affects the low-bias junction conductance, is only influenced slightly by the applied gate voltage. These findings will help in the design of future molecular electronic devices. Electronic supplementary information (ESI) available: The fabrication procedure for BDF single

  4. Linear delta-f simulations of nonlocal electron heat transport

    SciTech Connect

    Brunner, S.; Valeo, E.; Krommes, J.A.

    2000-01-27

    Nonlocal electron heat transport calculations are carried out by making use of some of the techniques developed previously for extending the delta f method to transport time scale simulations. By considering the relaxation of small amplitude temperature perturbations of a homogeneous Maxwellian background, only the linearized Fokker-Planck equation has to be solved, and direct comparisons can be made with the equivalent, nonlocal hydrodynamic approach. A quasineutrality-conserving algorithm is derived for computing the self-consistent electric fields driving the return currents. In the low-collisionality regime, results illustrate the importance of taking account of nonlocality in both space and time.

  5. Temperature dependence of electronic transport property in ferroelectric polymer films

    NASA Astrophysics Data System (ADS)

    Zhao, X. L.; Wang, J. L.; Tian, B. B.; Liu, B. L.; Zou, Y. H.; Wang, X. D.; Sun, S.; Sun, J. L.; Meng, X. J.; Chu, J. H.

    2014-10-01

    The leakage current mechanism of ferroelectric copolymer of polyvinylidene fluoride with trifluoroethylene prepared by Langmuir-Blodgett was investigated in the temperature range from 100 K to 350 K. The electron as the dominant injected carrier was observed in the ferroelectric copolymer films. The transport mechanisms in copolymer strongly depend on the temperature and applied voltage. From 100 K to 200 K, Schottky emission dominates the conduction. With temperature increasing, the Frenkel-Poole emission instead of the Schottky emission to conduct the carrier transport. When the temperature gets to 260 K, the leakage current becomes independent of temperature, and the space charge limited current conduction was observed.

  6. LDRD project 151362 : low energy electron-photon transport.

    SciTech Connect

    Kensek, Ronald Patrick; Hjalmarson, Harold Paul; Magyar, Rudolph J.; Bondi, Robert James; Crawford, Martin James

    2013-09-01

    At sufficiently high energies, the wavelengths of electrons and photons are short enough to only interact with one atom at time, leading to the popular %E2%80%9Cindependent-atom approximation%E2%80%9D. We attempted to incorporate atomic structure in the generation of cross sections (which embody the modeled physics) to improve transport at lower energies. We document our successes and failures. This was a three-year LDRD project. The core team consisted of a radiation-transport expert, a solid-state physicist, and two DFT experts.

  7. Extracellular Electron Transport (EET): Metal Cycling in Extreme Places

    NASA Astrophysics Data System (ADS)

    Nealson, K. H.

    2014-12-01

    Extracellular electron transport, or EET, is the process whereby bacteria either donate electrons to an electron acceptor (usually insoluble), or take up electrons from and electron donor (usually insoluble) that is located outside the cell. Iron cycling is inherently linked to EET, as both reduced iron (electron donors), and oxidized iron (electron acceptors) can be found as insoluble minerals, and require specialized molecular machines to accomplish these extracellular geobiological reactions. Bacteria in the group Shewanella are able to catalyze EET in both directions, and are involved with a number of different iron conversions, but are not good role models for extreme conditions - to our knowledge there are no shewanellae that are tolerant to extremes of temperature or pH, the two usual. This being said, when cells are energy starved via limitation for electron acceptors, they respond by turning on the system(s) for EET. Thus, in this presentation the known mechanism(s) of EET will be discussed, along with recent findings and reports of EET-capable organisms from a variety of extreme environments. From these data, I put forward the hypothesis that there are many microbes (many of them from extreme environments) that will be resistant to cultivation by "standard microbiological methods", yet lend themselves well to cultivation via electrochemical methods.

  8. Impurity transport in trapped electron mode driven turbulence

    SciTech Connect

    Mollen, A.; Fueloep, T.; Moradi, S.; Pusztai, I.

    2013-03-15

    Trapped electron mode turbulence is studied by gyrokinetic simulations with the GYRO code and an analytical model including the effect of a poloidally varying electrostatic potential. Its impact on radial transport of high-Z trace impurities close to the core is thoroughly investigated, and the dependence of the zero-flux impurity density gradient (peaking factor) on local plasma parameters is presented. Parameters such as ion-to-electron temperature ratio, electron temperature gradient, and main species density gradient mainly affect the impurity peaking through their impact on mode characteristics. The poloidal asymmetry, the safety factor, and magnetic shear have the strongest effect on impurity peaking, and it is shown that under certain scenarios where trapped electron modes are dominant, core accumulation of high-Z impurities can be avoided. We demonstrate that accounting for the momentum conservation property of the impurity-impurity collision operator can be important for an accurate evaluation of the impurity peaking factor.

  9. Geometric effects in the electronic transport of deformed nanotubes

    NASA Astrophysics Data System (ADS)

    Santos, Fernando; Fumeron, Sébastien; Berche, Bertrand; Moraes, Fernando

    2016-04-01

    Quasi-two-dimensional systems may exibit curvature, which adds three-dimensional influence to their internal properties. As shown by da Costa (1981 Phys. Rev. A 23 1982-7), charged particles moving on a curved surface experience a curvature-dependent potential which greatly influence their dynamics. In this paper, we study the electronic ballistic transport in deformed nanotubes. The one-electron Schrödinger equation with open boundary conditions is solved numerically with a flexible MAPLE code made available as supplementary data. We find that the curvature of the deformations indeed has strong effects on the electron dynamics, suggesting its use in the design of nanotube-based electronic devices.

  10. Geometric effects in the electronic transport of deformed nanotubes.

    PubMed

    Santos, Fernando; Fumeron, Sébastien; Berche, Bertrand; Moraes, Fernando

    2016-04-01

    Quasi-two-dimensional systems may exibit curvature, which adds three-dimensional influence to their internal properties. As shown by da Costa (1981 Phys. Rev. A 23 1982-7), charged particles moving on a curved surface experience a curvature-dependent potential which greatly influence their dynamics. In this paper, we study the electronic ballistic transport in deformed nanotubes. The one-electron Schrödinger equation with open boundary conditions is solved numerically with a flexible MAPLE code made available as supplementary data. We find that the curvature of the deformations indeed has strong effects on the electron dynamics, suggesting its use in the design of nanotube-based electronic devices. PMID:26900666

  11. Spatially resolved study of primary electron transport in magnetic cusps

    SciTech Connect

    Hubble, Aimee A.; Foster, John E.

    2012-01-15

    Spatially resolved primary electron current density profiles were measured using a planar Langmuir probe in the region above a magnetic cusp in a small ion thruster discharge chamber. The probe current maps obtained were used to study the electron collection mechanics in the cusp region in the limit of zero gas flow and no plasma production, and they allowed for the visualization of primary electron transport through the cusp. Attenuation coefficients and loss widths were calculated as a function of probe distance above the anode at various operating conditions. Finally, the collection mechanics between two magnetic cusps were studied and compared. It was found that primary electron collection was dominated by the upstream magnet ring.

  12. First principles electron transport simulations in the Kondo regime

    NASA Astrophysics Data System (ADS)

    Rungger, Ivan; Radonjic, Milos; Appelt, Wilhelm; Chioncel, Liviu; Droghetti, Andrea

    When magnetic atoms, molecules or thin films are brought into contact with metals the electron-electron interaction leads to the appearance of the correlated Kondo state at low temperatures. In this talk we will present results for the electronic structure and conductance in the Kondo regime of recent STM and break junction experiments for stable radical molecules, which correspond to spin half molecular magnets. We will outline the methodological approach to evaluate the conductance of such systems from first principles, as implemented in the Smeagol electron transport code. The method combines the density functional theory (DFT) with Anderson impurity solvers within the continuum time quantum Monte Carlo (CTQMC) and numerical renormalization group (NRG) approaches.

  13. The macro response Monte Carlo method for electron transport

    SciTech Connect

    Svatos, M M

    1998-09-01

    The main goal of this thesis was to prove the feasibility of basing electron depth dose calculations in a phantom on first-principles single scatter physics, in an amount of time that is equal to or better than current electron Monte Carlo methods. The Macro Response Monte Carlo (MRMC) method achieves run times that are on the order of conventional electron transport methods such as condensed history, with the potential to be much faster. This is possible because MRMC is a Local-to-Global method, meaning the problem is broken down into two separate transport calculations. The first stage is a local, in this case, single scatter calculation, which generates probability distribution functions (PDFs) to describe the electron's energy, position and trajectory after leaving the local geometry, a small sphere or "kugel" A number of local kugel calculations were run for calcium and carbon, creating a library of kugel data sets over a range of incident energies (0.25 MeV - 8 MeV) and sizes (0.025 cm to 0.1 cm in radius). The second transport stage is a global calculation, where steps that conform to the size of the kugels in the library are taken through the global geometry. For each step, the appropriate PDFs from the MRMC library are sampled to determine the electron's new energy, position and trajectory. The electron is immediately advanced to the end of the step and then chooses another kugel to sample, which continues until transport is completed. The MRMC global stepping code was benchmarked as a series of subroutines inside of the Peregrine Monte Carlo code. It was compared to Peregrine's class II condensed history electron transport package, EGS4, and MCNP for depth dose in simple phantoms having density inhomogeneities. Since the kugels completed in the library were of relatively small size, the zoning of the phantoms was scaled down from a clinical size, so that the energy deposition algorithms for spreading dose across 5-10 zones per kugel could be tested. Most

  14. Fabrication and electronic transport studies of single nanocrystal systems

    SciTech Connect

    Klein, D L

    1997-05-01

    Semiconductor and metallic nanocrystals exhibit interesting electronic transport behavior as a result of electrostatic and quantum mechanical confinement effects. These effects can be studied to learn about the nature of electronic states in these systems. This thesis describes several techniques for the electronic study of nanocrystals. The primary focus is the development of novel methods to attach leads to prefabricated nanocrystals. This is because, while nanocrystals can be readily synthesized from a variety of materials with excellent size control, means to make electrical contact to these nanocrystals are limited. The first approach that will be described uses scanning probe microscopy to first image and then electrically probe surfaces. It is found that electronic investigations of nanocrystals by this technique are complicated by tip-sample interactions and environmental factors such as salvation and capillary forces. Next, an atomic force microscope technique for the catalytic patterning of the surface of a self assembled monolayer is described. In principle, this nano-fabrication technique can be used to create electronic devices which are based upon complex arrangements of nanocrystals. Finally, the fabrication and electrical characterization of a nanocrystal-based single electron transistor is presented. This device is fabricated using a hybrid scheme which combines electron beam lithography and wet chemistry to bind single nanocrystals in tunneling contact between closely spaced metallic leads. In these devices, both Au and CdSe nanocrystals show Coulomb blockade effects with characteristic energies of several tens of meV. Additional structure is seen the transport behavior of CdSe nanocrystals as a result of its electronic structure.

  15. Quantum Transport of Electrons through Graphene and Carbon Nanotubes

    NASA Astrophysics Data System (ADS)

    Das, Shambhu K.

    Quantum transport of electrons through graphene has attracted increased interest in the field of nano-technology. Quantum transport through mesoscopic systems explains a wide range of interesting experimental findings, such as: rectification, switching mechanism and transistor actions. We focused our research on the quantum transmission of electrons through graphene and carbon nanotubes. Graphene and nanotube devices operated between source and drain shows a peculiar negative differential resistance behavior (NDR) while drawing current-voltage characteristics. This property is used in many electronic devices. The main feature of graphene is that the electron has zero effective mass at Dirac points, but gains mass when the graphene sheet is folded into a nanotube. Scientists have analyzed the vanishing mass of the electron inside graphene and explain the observed mass gain through Higgs mechanism. We focus our study on the Klein Paradox which deals with the reflection probability greater than one as well as a negative transmission probability. This has been predicted by Oscar Klein and remained a mystery until 1929; the Klein Paradox finally was proven with experimental and theoretical evidence by Geim and Novoselov. In the case of graphene, conductivity is an exponential function of temperature, whereas nanotubes follow a power law. This is a very characteristic feature of quantum dots.

  16. Nonlocal electron transport in magnetized plasmas with arbitrary atomic number

    SciTech Connect

    Bennaceur-Doumaz, D.; Bendib, A.

    2006-09-15

    The numerical solution of the steady-state electron Fokker-Planck equation perturbed with respect to a global equilibrium is presented in magnetized plasmas with arbitrary atomic number Z. The magnetic field is assumed to be constant and the electron-electron collisions are described by the Landau collision operator. The solution is derived in the Fourier space and in the framework of the diffusive approximation which captures the spatial nonlocal effects. The transport coefficients are deduced and used to close a complete set of nonlocal electron fluid equations. This work improves the results of A. Bendib et al. [Phys. Plasmas 9, 1555 (2002)] and of A. V. Brantov et al. [Phys. Plasmas 10, 4633 (2003)] restricted to the local and nonlocal high-Z plasma approximations, respectively. The influence of the magnetic field on the nonlocal effects is discussed. We propose also accurate numerical fits of the relevant transport coefficients with respect to the collisionality parameter {lambda}{sub ei}/L and the atomic number Z, where L is the typical scale length and {lambda}{sub ei} is the electron-ion mean-free-path.

  17. Turbulent electron transport in edge pedestal by electron temperature gradient turbulence

    SciTech Connect

    Singh, R.; Jhang, Hogun; Diamond, P. H.

    2013-11-15

    We present a model for turbulent electron thermal transport at the edge pedestal in high (H)-mode plasmas based on electron temperature gradient (ETG) turbulence. A quasi-linear analysis of electrostatic toroidal ETG modes shows that both turbulent electron thermal diffusivity and hyper-resistivity exhibits the Ohkawa scaling in which the radial correlation length of turbulence becomes the order of electron skin depth. Combination of the Ohkawa scales and the plasma current dependence results in a novel confinement scaling inside the pedestal region. It is also shown that ETG turbulence induces a thermoelectric pinch, which may accelerate the density pedestal formation.

  18. Transport in organic single-crystal microbelt for conformal electronics

    NASA Astrophysics Data System (ADS)

    Cui, Nan; Tong, Yanhong; Tang, Qingxin; Liu, Yichun

    2016-03-01

    We showed the advantages of flexible rubrene organic single-crystal microbelts in high-performance devices and circuits towards conformal electronics. The anisotropic transport based on the only one organic microbelt was studied by a "cross-channel" method, and the rubrene microbelt showed the highest mobility up to 26 cm2/V s in the length direction. Based on an individual rubrene microbelt, the organic single-crystal circuit with good adherence on a pearl ball and the gain as high as 18 was realized. These results present great potential for applications of organic single-crystal belts in the next-generation conformal electronics.

  19. Helicity and transport in electron MHD heat pulses

    SciTech Connect

    Stenzel, R.L.; Urrutia, J.M.

    1996-02-01

    Electrons are heated locally and temporally in a uniform magnetoplasma by applying a short current pulse to a loop antenna. The resultant heat pulse, satisfying electron MHD conditions ({omega}{sub {ital ce}}{sup {minus}1}{lt}{Delta}{ital t}{lt}{omega}{sub {ital ci}}{sup {minus}1}), generates helicity due to twisting of field lines by diamagnetic drifts. Heat convection and diffusion cool the pulse, which reduces its propagation to zero. The stationary temperature profile decays by cross-field transport conserving volume-integrated heat. {copyright} {ital 1996 The American Physical Society.}

  20. Electron heat transport from stochastic fields in gyrokinetic simulationsa)

    NASA Astrophysics Data System (ADS)

    Wang, E.; Nevins, W. M.; Candy, J.; Hatch, D.; Terry, P.; Guttenfelder, W.

    2011-05-01

    GYRO is used to examine the perturbed magnetic field structure generated by electromagnetic gyrokinetic simulations of the CYCLONE base case as βe is varied from 0.1% to 0.7%, as investigated by J. Candy [Phys. Plasmas 12, 072307 (2005)]. Poincare surface of section plots obtained from integrating the self-consistent magnetic field demonstrates widespread stochasticity for all nonzero values of βe. Despite widespread stochasticity of the perturbed magnetic fields, no significant increase in electron transport is observed. The magnetic diffusion, dm [A. B. Rechester and M. N. Rosenbluth, Phys. Rev. Lett 40, 38 (1978)], is used to quantify the degree of stochasticity and related to the electron heat transport for hundreds of time slices in each simulation.

  1. Electron heat transport from stochastic fields in gyrokinetic simulations

    SciTech Connect

    Wang, E.; Nevins, W. M.; Candy, J.; Hatch, D.; Terry, P.; Guttenfelder, W.

    2011-05-15

    GYRO is used to examine the perturbed magnetic field structure generated by electromagnetic gyrokinetic simulations of the CYCLONE base case as {beta}{sub e} is varied from 0.1% to 0.7%, as investigated by J. Candy [Phys. Plasmas 12, 072307 (2005)]. Poincare surface of section plots obtained from integrating the self-consistent magnetic field demonstrates widespread stochasticity for all nonzero values of {beta}{sub e}. Despite widespread stochasticity of the perturbed magnetic fields, no significant increase in electron transport is observed. The magnetic diffusion, d{sub m}[A. B. Rechester and M. N. Rosenbluth, Phys. Rev. Lett 40, 38 (1978)], is used to quantify the degree of stochasticity and related to the electron heat transport for hundreds of time slices in each simulation.

  2. Electron beam transport for the LBL IR-FEL

    SciTech Connect

    Staples, J.; Edighoffer, J.; Kim, Kwang-Je

    1992-07-01

    The infrared flee-electron laser (IR-FEL) proposed by LBL as part of the Combustion Dynamics Research Laboratory (CDRL) consists of a multiple-pass accelerator with superconducting cavities supplying a 55 MeV 12 mA beam to an undulator within a 24-meter optical cavity. Future options include deceleration through the same cavities for energy recovery and reducing the power in the beam dump. The electron transport system from the injector through the cavities and undulator must satisfy conditions of high order achromaticity, isochronicity, unity first-order transport matrix around the recirculation loop, variable betatron match into the undulator, ease of operation and economical implementation. This paper presents a workable solution that satisfies these requirements.

  3. Two-point model for electron transport in EBT

    SciTech Connect

    Chiu, S.C.; Guest, G.E.

    1980-01-01

    The electron transport in EBT is simulated by a two-point model corresponding to the central plasma and the edge. The central plasma is assumed to obey neoclassical collisionless transport. The edge plasma is assumed turbulent and modeled by Bohm diffusion. The steady-state temperatures and densities in both regions are obtained as functions of neutral influx and microwave power. It is found that as the neutral influx decreases and power increases, the edge density decreases while the core density increases. We conclude that if ring instability is responsible for the T-M mode transition, and if stability is correlated with cold electron density at the edge, it will depend sensitively on ambient gas pressure and microwave power.

  4. Nanoscale electron transport at the surface of a topological insulator

    PubMed Central

    Bauer, Sebastian; Bobisch, Christian A.

    2016-01-01

    The use of three-dimensional topological insulators for disruptive technologies critically depends on the dissipationless transport of electrons at the surface, because of the suppression of backscattering at defects. However, in real devices, defects are unavoidable and scattering at angles other than 180° is allowed for such materials. Until now, this has been studied indirectly by bulk measurements and by the analysis of the local density of states in close vicinity to defect sites. Here, we directly measure the nanoscale voltage drop caused by the scattering at step edges, which occurs if a lateral current flows along a three-dimensional topological insulator. The experiments were performed using scanning tunnelling potentiometry for thin Bi2Se3 films. So far, the observed voltage drops are small because of large contributions of the bulk to the electronic transport. However, for the use of ideal topological insulating thin films in devices, these contributions would play a significant role. PMID:27098939

  5. Nanoscale electron transport at the surface of a topological insulator

    NASA Astrophysics Data System (ADS)

    Bauer, Sebastian; Bobisch, Christian A.

    2016-04-01

    The use of three-dimensional topological insulators for disruptive technologies critically depends on the dissipationless transport of electrons at the surface, because of the suppression of backscattering at defects. However, in real devices, defects are unavoidable and scattering at angles other than 180° is allowed for such materials. Until now, this has been studied indirectly by bulk measurements and by the analysis of the local density of states in close vicinity to defect sites. Here, we directly measure the nanoscale voltage drop caused by the scattering at step edges, which occurs if a lateral current flows along a three-dimensional topological insulator. The experiments were performed using scanning tunnelling potentiometry for thin Bi2Se3 films. So far, the observed voltage drops are small because of large contributions of the bulk to the electronic transport. However, for the use of ideal topological insulating thin films in devices, these contributions would play a significant role.

  6. Nanoscale electron transport at the surface of a topological insulator.

    PubMed

    Bauer, Sebastian; Bobisch, Christian A

    2016-01-01

    The use of three-dimensional topological insulators for disruptive technologies critically depends on the dissipationless transport of electrons at the surface, because of the suppression of backscattering at defects. However, in real devices, defects are unavoidable and scattering at angles other than 180° is allowed for such materials. Until now, this has been studied indirectly by bulk measurements and by the analysis of the local density of states in close vicinity to defect sites. Here, we directly measure the nanoscale voltage drop caused by the scattering at step edges, which occurs if a lateral current flows along a three-dimensional topological insulator. The experiments were performed using scanning tunnelling potentiometry for thin Bi2Se3 films. So far, the observed voltage drops are small because of large contributions of the bulk to the electronic transport. However, for the use of ideal topological insulating thin films in devices, these contributions would play a significant role. PMID:27098939

  7. Ballistic electron transport in stubbed quantum waveguides: Experiment and theory

    NASA Astrophysics Data System (ADS)

    Debray, P.; Raichev, O. E.; Vasilopoulos, P.; Rahman, M.; Perrin, R.; Mitchell, W. C.

    2000-04-01

    We present results of experimental and theoretical investigations of electron transport through stub-shaped waveguides or electron stub tuners (ESTs) in the ballistic regime. Measurements of the conductance G as a function of voltages, applied to different gates Vi (i=bottom, top, and side) of the device, show oscillations in the region of the first quantized plateau that we attribute to reflection resonances. The oscillations are rather regular and almost periodic when the height h of the EST cavity is small compared to its width. When h is increased, the oscillations become less regular and broad depressions in G appear. A theoretical analysis, which accounts for the electrostatic potential formed by the gates in the cavity region, and a numerical computation of the transmission probabilities successfully explains the experimental observations. An important finding for real devices, defined by surface Schottky gates, is that the resonance minima result from size quantization along the transport direction of the EST.

  8. Ab Initio Electronic Relaxation Times and Transport in Noble Metals

    NASA Astrophysics Data System (ADS)

    Mustafa, Jamal I.; Bernardi, Marco; Neaton, Jeffrey B.; Louie, Steven G.

    Relaxation times employed to study electron transport in metals are typically assumed to be constants and obtained empirically using the Drude model. Here, we employ ab initio calculations to compute the electron-phonon relaxation times of Cu, Ag, and Au, and find that they vary significantly on the Fermi surface, spanning ~15 -45 fs. We compute room temperature resistivities in excellent agreement with experiment by combining GW bandstructures, Wannier-interpolated band velocities, and ab initio relaxation times. Our calculations are compared to other approximations used for the relaxation times. Additionally, an importance sampling scheme is introduced to speed up the convergence of resistivity and transport calculations by sampling directly points on the Fermi surface. This work was supported by NSF Grant No. DMR15-1508412 and U.S. DOE under Contract No. DE-AC02-05CH11231. Computational resources have been provided by DOE at LBNL's NERSC facility.

  9. Vibrational mode mediated electron transport in molecular transistors

    NASA Astrophysics Data System (ADS)

    Santamore, Deborah; Lambert, Neill; Nori, Franco

    2013-03-01

    We investigate the steady-state electronic transport through a suspended dimer molecule coupled to leads. When strongly coupled to a vibrational mode, the electron transport is enhanced at the phonon resonant frequency and higher-order resonances. The temperature and bias determines the nature of the phonon-assisted resonances, with clear absorption and emission peaks. The strong coupling also induces a Frank-Condon-like blockade, suppressing the current between the resonances. We compare an analytical polaron transformation method to two exact numerical methods: the Hierarchy equations of motion and an exact diagonalization in the Fock basis. In the steady-state, our two numerical results are an exact match and qualitatively reflect the main features of the polaron treatment. Our results also indicate the possibility of compensating the current decrease due to the thermal environment.

  10. Transport of electron beams with initial transverse-longitudinal correlation

    NASA Astrophysics Data System (ADS)

    Harris, J. R.; Lewellen, J. W.; Poole, B. R.

    2013-08-01

    When an electron beam whose current varies in time is extracted from a DC gun, the competition between the time-dependent space charge force and the time-independent focusing force will cause a correlation between radius, divergence, current, and position along the beam. This correlation will determine the beam's configuration in trace space, and together with the design of the downstream transport system, will determine the quality of the transport solutions that can be obtained, including the amplitude of the mismatch oscillations occurring in each slice of the beam. Recent simulations of a simplified diode with Pierce-type focusing operating at nonrelativistic voltages indicated that the radius and divergence of beams extracted from such guns can be approximated to high accuracy as linear functions of current. Here, we consider the impact of this dependence on the beam configuration in trace space and investigate the implications for matching and transport of such correlated beams in uniform linear focusing channels.

  11. Transport of solar electrons in the turbulent interplanetary magnetic field

    NASA Astrophysics Data System (ADS)

    Ablaßmayer, J.; Tautz, R. C.; Dresing, N.

    2016-01-01

    The turbulent transport of solar energetic electrons in the interplanetary magnetic field is investigated by means of a test-particle Monte-Carlo simulation. The magnetic fields are modeled as a combination of the Parker field and a turbulent component. In combination with the direct calculation of diffusion coefficients via the mean-square displacements, this approach allows one to analyze the effect of the initial ballistic transport phase. In that sense, the model complements the main other approach in which a transport equation is solved. The major advancement is that, by recording the flux of particles arriving at virtual detectors, intensity and anisotropy-time profiles can be obtained. Observational indications for a longitudinal asymmetry can thus be explained by tracing the diffusive spread of the particle distribution. The approach may be of future help for the systematic interpretation of observations for instance by the solar terrestrial relations observatory (STEREO) and advanced composition explorer (ACE) spacecrafts.

  12. Electron transport in the dissimilatory iron reducer, GS-15

    USGS Publications Warehouse

    Gorby, Y.A.; Lovley, D.R.

    1991-01-01

    Mechanisms for electron transport to Fe(III) were investigated in GS-15, anovel anaerobic microorganism which can obtain energy for growth hy coupling the complete oxidation of organic acids or aromatic compounds to the reduction of Fe(III) to Fe(II). The results indicate that Fe(III) reduction proceeds through a type b cytochrome and a membrane-bound Fe(III) reductase which is distinct from the nitrate reductase.

  13. Mitochondrial Electron Transport and Glycolysis are coupled in Articular Cartilage

    PubMed Central

    Martin, James A.; Martini, Anne; Molinari, Alexander; Morgan, Walter; Ramalingam, Wendy; Buckwalter, Joseph A.; McKinley, Todd O.

    2012-01-01

    Objective Although the majority of the ATP in chondrocytes is made by glycolysis rather than by oxidative phosphorylation in mitochondria there is evidence to suggest that reactive oxygen species produced by mitochondrial electron transport help to maintain cellular redox balance in favor of glycolysis. The objective of this study was to test this hypothesis by determining if rotenone, which inhibits electron transport and blocks oxidant production inhibits glycolytic ATP synthesis. Design Bovine osteochondral explants were treated with rotenone, an electron transport inhibitor; or oligomycin an ATP synthase inhibitor; or 2-fluoro-2-deoxy-D-glucose, a glycolysis inhibiter; or peroxide, an exogenous oxidant; or mitoquinone, a mitochondria-targeted anti-oxidant. Cartilage extracts were assayed for ATP, NAD+, and NADH, and culture medium was assayed for pyruvate and lactate after 24 hours of treatment. Imaging studies were used to measure superoxide production in cartilage. Results Rotenone and 2-fluoro-2-deoxy-D-glucose caused a significant decline in cartilage ATP (p < 0.001). In contrast, ATP levels were not affected by oligomycin. Peroxide treatment blocked rotenone effects on ATP, while treatment with MitoQ significantly suppressed ATP levels. Rotenone and 2-fluoro-2-deoxy-D-glucose caused a significant decline in pyruvate, but not in lactate production. NADH:NAD+ ratios decreased significantly in both rotenone and 2-fluoro-2-deoxy-D-glucose-treated explants (p < 0.05). Rotenone also significantly reduced superoxide production Conclusions These findings showing a link between glycolysis and electron transport are consistent with previous reports on the critical need for oxidants to support normal chondrocyte metabolism. They suggest a novel role for mitochondria in cartilage homeostasis that is independent of oxidative phosphorylation. PMID:22305999

  14. Self-amplified spontaneous emission free electron laser devices and nonideal electron beam transport

    NASA Astrophysics Data System (ADS)

    Lazzarino, L. L.; Di Palma, E.; Anania, M. P.; Artioli, M.; Bacci, A.; Bellaveglia, M.; Chiadroni, E.; Cianchi, A.; Ciocci, F.; Dattoli, G.; Di Giovenale, D.; Di Pirro, G.; Ferrario, M.; Gatti, G.; Giannessi, L.; Mostacci, A.; Musumeci, P.; Petralia, A.; Petrillo, V.; Pompili, R.; Rau, J. V.; Rossi, A. R.; Sabia, E.; Vaccarezza, C.; Villa, F.

    2014-11-01

    We have developed, at the SPARC test facility, a procedure for a real time self-amplified spontaneous emission free electron laser (FEL) device performance control. We describe an actual FEL, including electron and optical beam transport, through a set of analytical formulas, allowing a fast and reliable on-line "simulation" of the experiment. The system is designed in such a way that the characteristics of the transport elements and the laser intensity are measured and adjusted, via a real time computation, during the experimental run, to obtain an on-line feedback of the laser performances. The detail of the procedure and the relevant experimental results are discussed.

  15. Electronic transport in VO{sub 2}—Experimentally calibrated Boltzmann transport modeling

    SciTech Connect

    Kinaci, Alper; Rosenmann, Daniel; Chan, Maria K. Y. E-mail: mchan@anl.gov; Kado, Motohisa; Ling, Chen; Zhu, Gaohua; Banerjee, Debasish E-mail: mchan@anl.gov

    2015-12-28

    Materials that undergo metal-insulator transitions (MITs) are under intense study, because the transition is scientifically fascinating and technologically promising for various applications. Among these materials, VO{sub 2} has served as a prototype due to its favorable transition temperature. While the physical underpinnings of the transition have been heavily investigated experimentally and computationally, quantitative modeling of electronic transport in the two phases has yet to be undertaken. In this work, we establish a density-functional-theory (DFT)-based approach with Hubbard U correction (DFT + U) to model electronic transport properties in VO{sub 2} in the semiconducting and metallic regimes, focusing on band transport using the Boltzmann transport equations. We synthesized high quality VO{sub 2} films and measured the transport quantities across the transition, in order to calibrate the free parameters in the model. We find that the experimental calibration of the Hubbard correction term can efficiently and adequately model the metallic and semiconducting phases, allowing for further computational design of MIT materials for desirable transport properties.

  16. Implementation of Outstanding Electronic Transport in Polar Covalent Boron Nitride Atomic Chains: another Extraordinary Odd-Even Behaviour

    PubMed Central

    Xu, Xiaodong; Li, Weiqi; Liu, Linhua; Feng, Jikang; Jiang, Yongyuan; Tian, Wei Quan

    2016-01-01

    A theoretical investigation of the unique electronic transport properties of the junctions composed of boron nitride atomic chains bridging symmetric graphene electrodes with point-contacts is executed through non-equilibrium Green’s function technique in combination with density functional theory. Compared with carbon atomic chains, the boron nitride atomic chains have an alternative arrangement of polar covalent B-N bonds and different contacts coupling electrodes, showing some unusual properties in functional atomic electronic devices. Remarkably, they have an extraordinary odd-even behavior of conductivity with the length increase. The rectification character and negative differential resistance of nonlinear current-voltage characteristics can be achieved by manipulating the type of contacts between boron nitride atomic chains bridges and electrodes. The junctions with asymmetric contacts have an intrinsic rectification, caused by stronger coupling in the C-N contact than the C-B contact. On the other hand, for symmetric contact junctions, it is confirmed that the transport properties of the junctions primarily depend on the nature of contacts. The junctions with symmetric C-N contacts have higher conductivity than their C-B contacts counterparts. Furthermore, the negative differential resistances of the junctions with only C-N contacts is very conspicuous and can be achieved at lower bias. PMID:27211110

  17. Implementation of Outstanding Electronic Transport in Polar Covalent Boron Nitride Atomic Chains: another Extraordinary Odd-Even Behaviour.

    PubMed

    Xu, Xiaodong; Li, Weiqi; Liu, Linhua; Feng, Jikang; Jiang, Yongyuan; Tian, Wei Quan

    2016-01-01

    A theoretical investigation of the unique electronic transport properties of the junctions composed of boron nitride atomic chains bridging symmetric graphene electrodes with point-contacts is executed through non-equilibrium Green's function technique in combination with density functional theory. Compared with carbon atomic chains, the boron nitride atomic chains have an alternative arrangement of polar covalent B-N bonds and different contacts coupling electrodes, showing some unusual properties in functional atomic electronic devices. Remarkably, they have an extraordinary odd-even behavior of conductivity with the length increase. The rectification character and negative differential resistance of nonlinear current-voltage characteristics can be achieved by manipulating the type of contacts between boron nitride atomic chains bridges and electrodes. The junctions with asymmetric contacts have an intrinsic rectification, caused by stronger coupling in the C-N contact than the C-B contact. On the other hand, for symmetric contact junctions, it is confirmed that the transport properties of the junctions primarily depend on the nature of contacts. The junctions with symmetric C-N contacts have higher conductivity than their C-B contacts counterparts. Furthermore, the negative differential resistances of the junctions with only C-N contacts is very conspicuous and can be achieved at lower bias. PMID:27211110

  18. Implementation of Outstanding Electronic Transport in Polar Covalent Boron Nitride Atomic Chains: another Extraordinary Odd-Even Behaviour

    NASA Astrophysics Data System (ADS)

    Xu, Xiaodong; Li, Weiqi; Liu, Linhua; Feng, Jikang; Jiang, Yongyuan; Tian, Wei Quan

    2016-05-01

    A theoretical investigation of the unique electronic transport properties of the junctions composed of boron nitride atomic chains bridging symmetric graphene electrodes with point-contacts is executed through non-equilibrium Green’s function technique in combination with density functional theory. Compared with carbon atomic chains, the boron nitride atomic chains have an alternative arrangement of polar covalent B-N bonds and different contacts coupling electrodes, showing some unusual properties in functional atomic electronic devices. Remarkably, they have an extraordinary odd-even behavior of conductivity with the length increase. The rectification character and negative differential resistance of nonlinear current-voltage characteristics can be achieved by manipulating the type of contacts between boron nitride atomic chains bridges and electrodes. The junctions with asymmetric contacts have an intrinsic rectification, caused by stronger coupling in the C-N contact than the C-B contact. On the other hand, for symmetric contact junctions, it is confirmed that the transport properties of the junctions primarily depend on the nature of contacts. The junctions with symmetric C-N contacts have higher conductivity than their C-B contacts counterparts. Furthermore, the negative differential resistances of the junctions with only C-N contacts is very conspicuous and can be achieved at lower bias.

  19. The role of electron-impact vibrational excitation in electron transport through gaseous tetrahydrofuran

    SciTech Connect

    Duque, H. V.; Do, T. P. T.; Konovalov, D. A.; White, R. D.; Brunger, M. J. E-mail: darryl.jones@flinders.edu.au; Jones, D. B. E-mail: darryl.jones@flinders.edu.au

    2015-03-28

    In this paper, we report newly derived integral cross sections (ICSs) for electron impact vibrational excitation of tetrahydrofuran (THF) at intermediate impact energies. These cross sections extend the currently available data from 20 to 50 eV. Further, they indicate that the previously recommended THF ICS set [Garland et al., Phys. Rev. A 88, 062712 (2013)] underestimated the strength of the electron-impact vibrational excitation processes. Thus, that recommended vibrational cross section set is revised to address those deficiencies. Electron swarm transport properties were calculated with the amended vibrational cross section set, to quantify the role of electron-driven vibrational excitation in describing the macroscopic swarm phenomena. Here, significant differences of up to 17% in the transport coefficients were observed between the calculations performed using the original and revised cross section sets for vibrational excitation.

  20. Charge transport and injection in amorphous organic electronic materials

    NASA Astrophysics Data System (ADS)

    Tse, Shing Chi

    This thesis presents how we use various measuring techniques to study the charge transport and injection in organic electronic materials. Understanding charge transport and injection properties in organic solids is of vital importance for improving performance characteristics of organic electronic devices, including organic-light-emitting diodes (OLEDs), photovoltaic cells (OPVs), and field effect transistors (OFETs). The charge transport properties of amorphous organic materials, commonly used in organic electronic devices, are investigated by the means of carrier mobility measurements. Transient electroluminescence (EL) technique was used to evaluate the electron mobility of an electron transporting material--- tris(8-hydroxyquinoline) aluminum (Alq3). The results are in excellent agreement with independent time-of-flight (TOF) measurements. Then, the effect of dopants on electron transport was also examined. TOF technique was also used to examine the effects of tertiary-butyl (t-Bu) substitutions on anthracene derivatives (ADN). All ADN compounds were found to be ambipolar. As the degree of t-Bu substitution increases, the carrier mobilities decrease progressively. The reduction of carrier mobilities with increasing t-butylation can be attributed to a decrease in the charge-transfer integral or the wavefunction overlap. In addition, from TOF measurements, two naphthylamine-based hole transporters, namely, N,N'-diphenyl-N,N'-bis(1-naphthyl)(1,1'-biphenyl)-4,4'diamine (NPB) and 4,4',4"-tris(n-(2-naphthyl)-n-phenyl-amino)-triphenylamine (2TNATA) were found to possess electron-transporting (ET) abilities. An organic light-emitting diode that employed NPB as the ET material was demonstrated. The electron conducting mechanism of NPB and 2TNATA in relation to the hopping model will be discussed. Furthermore, the ET property of NPB applied in OLEDs will also be examined. Besides transient EL and TOF techniques, we also use dark-injection space-charge-limited current

  1. Electronic transport in oligo-para-phenylene junctions attached to carbon nanotube electrodes: Transition-voltage spectroscopy and chirality

    SciTech Connect

    Brito Silva, C. A. Jr.; Silva, S. J. S. da; Leal, J. F. P.; Pinheiro, F. A.; Del Nero, J.

    2011-06-15

    We have investigated, by means of a nonequilibrium Green's function method coupled to density functional theory, the electronic transport properties of molecular junctions composed of oligo-para-phenylene (with two, three, four, and five phenyl rings) covalently bridging the gap between metallic carbon nanotubes electrodes. We have found that the current is strongly correlated to a purely geometrical chiral parameter, both on-resonance and off-resonance. The Fowler-Nordheim plot exhibits minima, V{sub min}, that occur whenever the tail of a resonant transmission peak enters in the bias window. This result corroborates the scenario in which the coherent transport model gives the correct interpretation to transition voltage spectroscopy (TVS). We have shown that V{sub min} corresponds to voltages where a negative differential resistance (NDR) occurs. The finding that V{sub min} corresponds to voltages that exhibit NDR, which can be explained only in single-molecule junctions within the coherent transport model, further confirms the applicability of such models to adequately interpret TVS. The fact that the electrodes are organic is at the origin of differences in the behavior of V{sub min} if compared to the case of molecular junctions with nonorganic contacts treated so far.

  2. Theoretical investigations into the electronic structures and electron transport properties of fluorine and carbonyl end-functionalized quarterthiophenes.

    PubMed

    Li, Qian; Duan, Yuai; Gao, Hong-Ze; Su, Zhong-Мin; Geng, Yun

    2015-06-01

    In this work, we concentrate on systematic investigation on the fluorination and carbonylation effect on electron transport properties of thiophene-based materials with the aim of seeking and designing electron transport materials. Some relative factors, namely, frontier molecular orbital (FMO), vertical electron affinity (VEA), electron reorganization energy (λele), electron transfer integral (tele), electron drift mobility (μele) and band structures have been calculated and discussed based on density functional theory. The results show that the introduction of fluorine atoms and carbonyl group especially for the latter could effectively increase EA and reduce λele, which is beneficial to the improvement of electron transport performance. Furthermore, these introductions could also affect the tele by changing molecular packing manner and distribution of FMO. Finally, according to our calculation, the 3d system is considered to be a promising electron transport material with small λele, high electron transport ability and good ambient stability. PMID:25909689

  3. Groundwater pollution by organic compounds: a three-dimensional boundary element solution of contaminant transport equations in stratified porous media with multiple non-equilibrium partitioning

    NASA Astrophysics Data System (ADS)

    Elzein, Abbas H.; Booker, John R.

    1999-12-01

    Industrial contaminants and landfill leachates, particularly those with high organic content, may migrate into groundwater streams under conditions of non-equilibrium partitioning. These conditions may either be induced by time-dependent sorption onto the soil skeleton and intra-sorbent diffusion in the soil matrix, or by heterogeneous advective fields within the pore. These processes are known as chemical and physical non-equilibrium processes respectively, and may result in significant deviations from the paths predicted by steady-state partitioning assumptions. In addition, multi-directional soil properties, soil stratification and complex geometries of the pollution source may require a full three-dimensional analysis for accurate contamination prediction.A three-dimensional boundary element solution of the time-dependent diffusive/advective equation in non-homogeneous soils with both physical and chemical non-equilibrium processes is developed. Saturated conditions and rate-limited mass transfer are assumed. The Laplace transform removes the need for time-stepping and the associated numerical complexity, and the use of Green's functions yields accurate solutions of infinite and semi-infinite domains such as soils as well as media with finite dimensions. The solution requires boundary discretization only and can therefore be a valuable tool in bio-remediation and landfill design where different geometries, soil properties and pollutant loads may be analysed at low cost. The proposed technique is validated by comparing its predictions to analytical solutions obtained for different types of soil and contaminant sources. The scope of the method is illustrated by analysing the contamination of multi-layered soils by a neighbouring river and a surface source.

  4. Non-equilibrium hot carrier dynamics in plasmonic nanostructures

    NASA Astrophysics Data System (ADS)

    Narang, Prineha; Sundararaman, Ravishankar; Jermyn, Adam; Cortes, Emiliano; Maier, Stefan A.; Goddard, William A., III

    Decay of surface plasmons to hot carriers is a new direction that has attracted considerable fundamental and application interest, yet a fundamental understanding of ultrafast plasmon decay processes and the underlying microscopic mechanisms remain incomplete. Ultrafast experiments provide insights into the relaxation of non-equilibrium carriers at the tens and hundreds of femtoseconds time scales, but do not yet directly probe shorter times with nanometer spatial resolution. Here we report the first ab initio calculations of non equilibrium transport of plasmonic hot carriers in metals and experimental observation of the injection of these carriers into molecules tethered to the metal surface. Specifically, metallic nanoantennas functionalized with a molecular monolayer allow for the direct probing of electron injection via surface enhanced Raman spectroscopy of the original and reduced molecular species. We combine first principles calculations of electron-electron and electron-phonon scattering rates with Boltzmann transport simulations to predict the ultrafast dynamics and transport of carriers in real materials. We also predict and compare the evolution of electron distributions in ultrafast experiments on noble metal nanoparticles.

  5. Distribution of tunnelling times for quantum electron transport

    NASA Astrophysics Data System (ADS)

    Rudge, Samuel L.; Kosov, Daniel S.

    2016-03-01

    In electron transport, the tunnelling time is the time taken for an electron to tunnel out of a system after it has tunnelled in. We define the tunnelling time distribution for quantum processes in a dissipative environment and develop a practical approach for calculating it, where the environment is described by the general Markovian master equation. We illustrate the theory by using the rate equation to compute the tunnelling time distribution for electron transport through a molecular junction. The tunnelling time distribution is exponential, which indicates that Markovian quantum tunnelling is a Poissonian statistical process. The tunnelling time distribution is used not only to study the quantum statistics of tunnelling along the average electric current but also to analyse extreme quantum events where an electron jumps against the applied voltage bias. The average tunnelling time shows distinctly different temperature dependence for p- and n-type molecular junctions and therefore provides a sensitive tool to probe the alignment of molecular orbitals relative to the electrode Fermi energy.

  6. Multidimensional electron-photon transport with standard discrete ordinates codes

    SciTech Connect

    Drumm, C.R.

    1997-04-01

    A method is described for generating electron cross sections that are comparable with standard discrete ordinates codes without modification. There are many advantages of using an established discrete ordinates solver, e.g. immediately available adjoint capability. Coupled electron-photon transport capability is needed for many applications, including the modeling of the response of electronics components to space and man-made radiation environments. The cross sections have been successfully used in the DORT, TWODANT and TORT discrete ordinates codes. The cross sections are shown to provide accurate and efficient solutions to certain multidimensional electron-photon transport problems. The key to the method is a simultaneous solution of the continuous-slowing-down (CSD) portion and elastic-scattering portion of the scattering source by the Goudsmit-Saunderson theory. The resulting multigroup-Legendre cross sections are much smaller than the true scattering cross sections that they represent. Under certain conditions, the cross sections are guaranteed positive and converge with a low-order Legendre expansion.

  7. Energy level control: toward an efficient hot electron transport

    PubMed Central

    Jin, Xiao; Li, Qinghua; Li, Yue; Chen, Zihan; Wei, Tai-Huei; He, Xingdao; Sun, Weifu

    2014-01-01

    Highly efficient hot electron transport represents one of the most important properties required for applications in photovoltaic devices. Whereas the fabrication of efficient hot electron capture and lost-cost devices remains a technological challenge, regulating the energy level of acceptor-donor system through the incorporation of foreign ions using the solution-processed technique is one of the most promising strategies to overcome this obstacle. Here we present a versatile acceptor-donor system by incorporating MoO3:Eu nanophosphors, which reduces both the ‘excess' energy offset between the conduction band of acceptor and the lowest unoccupied molecular orbital of donor, and that between the valence band and highest occupied molecular orbital. Strikingly, the hot electron transfer time has been shortened. This work demonstrates that suitable energy level alignment can be tuned to gain the higher hot electron/hole transport efficiency in a simple approach without the need for complicated architectures. This work builds up the foundation of engineering building blocks for third-generation solar cells. PMID:25099864

  8. Distribution of tunnelling times for quantum electron transport.

    PubMed

    Rudge, Samuel L; Kosov, Daniel S

    2016-03-28

    In electron transport, the tunnelling time is the time taken for an electron to tunnel out of a system after it has tunnelled in. We define the tunnelling time distribution for quantum processes in a dissipative environment and develop a practical approach for calculating it, where the environment is described by the general Markovian master equation. We illustrate the theory by using the rate equation to compute the tunnelling time distribution for electron transport through a molecular junction. The tunnelling time distribution is exponential, which indicates that Markovian quantum tunnelling is a Poissonian statistical process. The tunnelling time distribution is used not only to study the quantum statistics of tunnelling along the average electric current but also to analyse extreme quantum events where an electron jumps against the applied voltage bias. The average tunnelling time shows distinctly different temperature dependence for p- and n-type molecular junctions and therefore provides a sensitive tool to probe the alignment of molecular orbitals relative to the electrode Fermi energy. PMID:27036425

  9. Electron transport through a quantum dot assisted by cavity photons

    NASA Astrophysics Data System (ADS)

    Abdullah, Nzar Rauf; Tang, Chi-Shung; Manolescu, Andrei; Gudmundsson, Vidar

    2013-11-01

    We investigate transient transport of electrons through a single quantum dot controlled by a plunger gate. The dot is embedded in a finite wire with length Lx assumed to lie along the x-direction with a parabolic confinement in the y-direction. The quantum wire, originally with hard-wall confinement at its ends, ±Lx/2, is weakly coupled at t = 0 to left and right leads acting as external electron reservoirs. The central system, the dot and the finite wire, is strongly coupled to a single cavity photon mode. A non-Markovian density-matrix formalism is employed to take into account the full electron-photon interaction in the transient regime. In the absence of a photon cavity, a resonant current peak can be found by tuning the plunger-gate voltage to lift a many-body state of the system into the source-drain bias window. In the presence of an x-polarized photon field, additional side peaks can be found due to photon-assisted transport. By appropriately tuning the plunger-gate voltage, the electrons in the left lead are allowed to undergo coherent inelastic scattering to a two-photon state above the bias window if initially one photon was present in the cavity. However, this photon-assisted feature is suppressed in the case of a y-polarized photon field due to the anisotropy of our system caused by its geometry.

  10. Electron transport through a quantum dot assisted by cavity photons.

    PubMed

    Abdullah, Nzar Rauf; Tang, Chi-Shung; Manolescu, Andrei; Gudmundsson, Vidar

    2013-11-20

    We investigate transient transport of electrons through a single quantum dot controlled by a plunger gate. The dot is embedded in a finite wire with length Lx assumed to lie along the x-direction with a parabolic confinement in the y-direction. The quantum wire, originally with hard-wall confinement at its ends, ±Lx/2, is weakly coupled at t = 0 to left and right leads acting as external electron reservoirs. The central system, the dot and the finite wire, is strongly coupled to a single cavity photon mode. A non-Markovian density-matrix formalism is employed to take into account the full electron-photon interaction in the transient regime. In the absence of a photon cavity, a resonant current peak can be found by tuning the plunger-gate voltage to lift a many-body state of the system into the source-drain bias window. In the presence of an x-polarized photon field, additional side peaks can be found due to photon-assisted transport. By appropriately tuning the plunger-gate voltage, the electrons in the left lead are allowed to undergo coherent inelastic scattering to a two-photon state above the bias window if initially one photon was present in the cavity. However, this photon-assisted feature is suppressed in the case of a y-polarized photon field due to the anisotropy of our system caused by its geometry. PMID:24132041

  11. Control of electronic transport in graphene by electromagnetic dressing.

    PubMed

    Kristinsson, K; Kibis, O V; Morina, S; Shelykh, I A

    2016-01-01

    We demonstrated theoretically that the renormalization of the electron energy spectrum near the Dirac point of graphene by a strong high-frequency electromagnetic field (dressing field) drastically depends on polarization of the field. Namely, linear polarization results in an anisotropic gapless energy spectrum, whereas circular polarization leads to an isotropic gapped one. As a consequence, the stationary (dc) electronic transport in graphene strongly depends on parameters of the dressing field: A circularly polarized field monotonically decreases the isotropic conductivity of graphene, whereas a linearly polarized one results in both giant anisotropy of conductivity (which can reach thousands of percents) and the oscillating behavior of the conductivity as a function of the field intensity. Since the predicted phenomena can be observed in a graphene layer irradiated by a monochromatic electromagnetic wave, the elaborated theory opens a substantially new way to control electronic properties of graphene with light. PMID:26838371

  12. Fast-electron transport in cylindrically laser-compressed matter

    NASA Astrophysics Data System (ADS)

    Perez, F.; Koenig, M.; Batani, D.; Baton, S. D.; Beg, F. N.; Benedetti, C.; Brambrink, E.; Chawla, S.; Dorchies, F.; Fourment, C.; Galimberti, M.; Gizzi, L. A.; Heathcote, R.; Higginson, D. P.; Hulin, S.; Jafer, R.; Koester, P.; Labate, L.; Lancaster, K.; Mac Kinnon, A. J.; McPhee, A. G.; Nazarov, W.; Nicolai, P.; Pasley, J.; Ravasio, A.; Richetta, M.; Santos, J. J.; Sgattoni, A.; Spindloe, C.; Vauzour, B.; Volpe, L.

    2009-12-01

    Experimental and theoretical results of relativistic electron transport in cylindrically compressed matter are presented. This experiment, which is a part of the HiPER roadmap, was achieved on the VULCAN laser facility (UK) using four long pulses beams (~4 × 50 J, 1 ns, at 0.53 µm) to compress a hollow plastic cylinder filled with plastic foam of three different densities (0.1, 0.3 and 1 g cm-3). 2D simulations predict a density of 2-5 g cm-3 and a plasma temperature up to 100 eV at maximum compression. A short pulse (10 ps, 160 J) beam generated fast electrons that propagate through the compressed matter by irradiating a nickel foil at an intensity of 5 × 1018 W cm-2. X-ray spectrometer and imagers were implemented in order to estimate the compressed plasma conditions and to infer the hot electron characteristics. Results are discussed and compared with simulations.

  13. Control of electronic transport in graphene by electromagnetic dressing

    PubMed Central

    Kristinsson, K.; Kibis, O. V.; Morina, S.; Shelykh, I. A.

    2016-01-01

    We demonstrated theoretically that the renormalization of the electron energy spectrum near the Dirac point of graphene by a strong high-frequency electromagnetic field (dressing field) drastically depends on polarization of the field. Namely, linear polarization results in an anisotropic gapless energy spectrum, whereas circular polarization leads to an isotropic gapped one. As a consequence, the stationary (dc) electronic transport in graphene strongly depends on parameters of the dressing field: A circularly polarized field monotonically decreases the isotropic conductivity of graphene, whereas a linearly polarized one results in both giant anisotropy of conductivity (which can reach thousands of percents) and the oscillating behavior of the conductivity as a function of the field intensity. Since the predicted phenomena can be observed in a graphene layer irradiated by a monochromatic electromagnetic wave, the elaborated theory opens a substantially new way to control electronic properties of graphene with light. PMID:26838371

  14. Unified electronic charge transport model for organic solar cells

    NASA Astrophysics Data System (ADS)

    Mottaghian, Seyyed Sadegh; Biesecker, Matt; Bayat, Khadijeh; Farrokh Baroughi, Mahdi

    2013-07-01

    This paper provides a comprehensive modeling approach for simulation of electronic charge transport in excitonic solar cells with organic and organic/inorganic structures. Interaction of energy carrying particles (electrons, holes, singlet excitons, and triplet excitons) with each other and their transformation in the bulk of the donor and acceptor media as well as the donor/acceptor interfaces are incorporated in form of coupling matrices into the continuity equations and interface boundary conditions. As a case study, the model is applied to simulate an organic bilayer photovoltaic (PV) device to quantify the effects of photo generation, recombination coefficient, carrier mobility, and electrode work function on its PV characteristics. The study proves that electron-hole recombination at the donor/acceptor interface is the dominant mechanism that limits open circuit voltage of the device.

  15. Modelling electron transport in magnetized low-temperature discharge plasmas

    NASA Astrophysics Data System (ADS)

    Hagelaar, G. J. M.

    2007-02-01

    Magnetic fields are sometimes used to confine the plasma in low-pressure low-temperature gas discharges, for example in magnetron discharges, Hall-effect-thruster discharges, electron-cyclotron-resonance discharges and helicon discharges. We discuss how these magnetized discharges can be modelled by two-dimensional self-consistent models based on electron fluid equations. The magnetized electron flux is described by an anisotropic drift diffusion equation, where the electron mobility is much smaller perpendicular to the magnetic field than parallel to it. The electric potential is calculated either from Poisson's equation or from the electron equations, assuming quasineutrality. Although these models involve many assumptions, they are appropriate to study the main effects of the magnetic field on the charged particle transport and space charge electric fields in realistic two-dimensional discharge configurations. We demonstrate by new results that these models reproduce known phenomena such as the establishment of the Boltzmann relation along magnetic field lines, the penetration of perpendicular applied electric fields into the plasma bulk and the decrease in magnetic confinement by short-circuit wall currents. We also present an original method to prevent numerical errors arising from the extreme anisotropy of the electron mobility, which tend to invalidate model results from standard numerical methods.

  16. Electron transport and dephasing in semiconductor quantum dots

    NASA Astrophysics Data System (ADS)

    Huibers, Andrew Gerrit A.

    At low temperatures, electrons in semiconductors can be phase coherent over distances exceeding tens of microns and are sufficiently monochromatic that a variety of interesting quantum interference phenomena can be observed and manipulated. This work discusses electron transport measurements through cavities (quantum dots) formed by laterally confining electrons in the two-dimensional sub-band of a GaAs/AlGaAs heterojunction. Metal gates fabricated using e-beam lithography enable fine control of the cavity shape as well as the leads which connect the dot cavity to source and drain reservoirs. Quantum dots can be modeled by treating the devices as chaotic scatterers. Predictions of this theoretical description are found to be in good quantitative agreement with experimental measurements of full conductance distributions at different temperatures. Weak localization, the suppression of conductance due to phase-coherent backscattering at zero magnetic field, is used to measure dephasing times in the system. Mechanisms responsible for dephasing, including electron-electron scattering and Nyquist phase relaxation, are investigated by studying the loss of phase coherence as a function of temperature. Coupling of external microwave fields to the device is also studied to shed light on the unexpected saturation of dephasing that is observed below an electron temperature of 100 mK. The effect of external fields in the present experiment is explained in terms of Joule heating from an ac bias.

  17. The macro response Monte Carlo method for electron transport

    NASA Astrophysics Data System (ADS)

    Svatos, Michelle Marie

    1998-10-01

    This thesis proves the feasibility of basing depth dose calculations for electron radiotherapy on first- principles single scatter physics, in an amount of time that is comparable to or better than current electron Monte Carlo methods. The Macro Response Monte Carlo (MRMC) method achieves run times that have potential to be much faster than conventional electron transport methods such as condensed history. This is possible because MRMC is a Local-to- Global method, meaning the problem is broken down into two separate transport calculations. The first stage is a local, single scatter calculation, which generates probability distribution functions (PDFs) to describe the electron's energy, position and trajectory after leaving the local geometry, a small sphere or 'kugel'. A number of local kugel calculations were run for calcium and carbon, creating a library of kugel data sets over a range of incident energies (0.25 MeV-8 MeV) and sizes (0.025 cm to 0.1 cm in radius). The second transport stage is a global calculation, where steps that conform to the size of the kugels in the library are taken through the global geometry, which in this case is a CT (computed tomography) scan of a patient or phantom. For each step, the appropriate PDFs from the MRMC library are sampled to determine the electron's new energy, position and trajectory. The electron is immediately advanced to the end of the step and then chooses another kugel to sample, which continues until transport is completed. The MRMC global stepping code was benchmarked as a series of subroutines inside of the Peregrine Monte Carlo code against EGS4 and MCNP for depth dose in simple phantoms having density inhomogeneities. The energy deposition algorithms for spreading dose across 5-10 zones per kugel were tested. Most resulting depth dose calculations were within 2-3% of well-benchmarked codes, with one excursion to 4%. This thesis shows that the concept of using single scatter-based physics in clinical radiation

  18. Nonequilibrium air radiation (Nequair) program: User's manual

    NASA Technical Reports Server (NTRS)

    Park, C.

    1985-01-01

    A supplement to the data relating to the calculation of nonequilibrium radiation in flight regimes of aeroassisted orbital transfer vehicles contains the listings of the computer code NEQAIR (Nonequilibrium Air Radiation), its primary input data, and explanation of the user-supplied input variables. The user-supplied input variables are the thermodynamic variables of air at a given point, i.e., number densities of various chemical species, translational temperatures of heavy particles and electrons, and vibrational temperature. These thermodynamic variables do not necessarily have to be in thermodynamic equilibrium. The code calculates emission and absorption characteristics of air under these given conditions.

  19. Helium, Iron and Electron Particle Transport and Energy Transport Studies on the TFTR Tokamak

    DOE R&D Accomplishments Database

    Synakowski, E. J.; Efthimion, P. C.; Rewoldt, G.; Stratton, B. C.; Tang, W. M.; Grek, B.; Hill, K. W.; Hulse, R. A.; Johnson, D .W.; Mansfield, D. K.; McCune, D.; Mikkelsen, D. R.; Park, H. K.; Ramsey, A. T.; Redi, M. H.; Scott, S. D.; Taylor, G.; Timberlake, J.; Zarnstorff, M. C. (Princeton Univ., NJ (United States). Plasma Physics Lab.); Kissick, M. W. (Wisconsin Univ., Madison, WI (United States))

    1993-03-01

    Results from helium, iron, and electron transport on TFTR in L-mode and Supershot deuterium plasmas with the same toroidal field, plasma current, and neutral beam heating power are presented. They are compared to results from thermal transport analysis based on power balance. Particle diffusivities and thermal conductivities are radially hollow and larger than neoclassical values, except possibly near the magnetic axis. The ion channel dominates over the electron channel in both particle and thermal diffusion. A peaked helium profile, supported by inward convection that is stronger than predicted by neoclassical theory, is measured in the Supershot The helium profile shape is consistent with predictions from quasilinear electrostatic drift-wave theory. While the perturbative particle diffusion coefficients of all three species are similar in the Supershot, differences are found in the L-Mode. Quasilinear theory calculations of the ratios of impurity diffusivities are in good accord with measurements. Theory estimates indicate that the ion heat flux should be larger than the electron heat flux, consistent with power balance analysis. However, theoretical values of the ratio of the ion to electron heat flux can be more than a factor of three larger than experimental values. A correlation between helium diffusion and ion thermal transport is observed and has favorable implications for sustained ignition of a tokamak fusion reactor.

  20. Helium, iron and electron particle transport and energy transport studies on the TFTR tokamak

    SciTech Connect

    Synakowski, E.J.; Efthimion, P.C.; Rewoldt, G.; Stratton, B.C.; Tang, W.M.; Grek, B.; Hill, K.W.; Hulse, R.A.; Johnson, D.W.; Mansfield, D.K.; McCune, D.; Mikkelsen, D.R.; Park, H.K.; Ramsey, A.T.; Redi, M.H.; Scott, S.D.; Taylor, G.; Timberlake, J.; Zarnstorff, M.C.; Kissick, M.W.

    1993-03-01

    Results from helium, iron, and electron transport on TFTR in L-mode and Supershot deuterium plasmas with the same toroidal field, plasma current, and neutral beam heating power are presented. They are compared to results from thermal transport analysis based on power balance. Particle diffusivities and thermal conductivities are radially hollow and larger than neoclassical values, except possibly near the magnetic axis. The ion channel dominates over the electron channel in both particle and thermal diffusion. A peaked helium profile, supported by inward convection that is stronger than predicted by neoclassical theory, is measured in the Supershot The helium profile shape is consistent with predictions from quasilinear electrostatic drift-wave theory. While the perturbative particle diffusion coefficients of all three species are similar in the Supershot, differences are found in the L-Mode. Quasilinear theory calculations of the ratios of impurity diffusivities are in good accord with measurements. Theory estimates indicate that the ion heat flux should be larger than the electron heat flux, consistent with power balance analysis. However, theoretical values of the ratio of the ion to electron heat flux can be more than a factor of three larger than experimental values. A correlation between helium diffusion and ion thermal transport is observed and has favorable implications for sustained ignition of a tokamak fusion reactor.

  1. Probing electronic transport of individual nanostructures with atomic precision

    SciTech Connect

    Qin, Shengyong; Li, An-Ping

    2012-01-01

    Accessing individual nanostructures with atomic precision is an important process in the bottom-up fabrication and characterization of electronic nanodevices. Local electrical contacts, namely nanoelectrodes, are often fabricated by using top-down lithography and chemical etching techniques. These processes however lack atomic precision and introduce the possibility of contamination. Here, we review recent reports on the application of a field-induced emission process in the fabrication of local contacts onto individual nanowires and nanotubes with atomic spatial precision. In this method, gold nanoislands are deposited onto nanostructures precisely by using a scanning tunneling microscope tip, which provides a clean and controllable process to ensure both electrically conductive and mechanically reliable contacts. The applicability of the technique has been demonstrated in a wide variety of nanostructures, including silicide atomic wires, carbon nanotubes, and copper nanowires. These local contacts bridge the nanostructures and the transport probes, allowing for the measurements of both electrical transport and scanning tunneling microscopy on the same nanostructures in situ. The direct correlation between electronic and transport properties and atomic structures can be explored on individual nanostructures at the unprecedented atomic level.

  2. Nonequilibrium fluctuations as a distinctive feature of weak localization

    PubMed Central

    Barone, C.; Romeo, F.; Pagano, S.; Attanasio, C.; Carapella, G.; Cirillo, C.; Galdi, A.; Grimaldi, G.; Guarino, A.; Leo, A.; Nigro, A.; Sabatino, P.

    2015-01-01

    Two-dimensional materials, such as graphene, topological insulators, and two-dimensional electron gases, represent a technological playground to develop coherent electronics. In these systems, quantum interference effects, and in particular weak localization, are likely to occur. These coherence effects are usually characterized by well-defined features in dc electrical transport, such as a resistivity increase and negative magnetoresistance below a crossover temperature. Recently, it has been shown that in magnetic and superconducting compounds, undergoing a weak-localization transition, a specific low-frequency 1/f noise occurs. An interpretation in terms of nonequilibrium universal conductance fluctuations has been given. The universality of this unusual electric noise mechanism has been here verified by detailed voltage-spectral density investigations on ultrathin copper films. The reported experimental results validate the proposed theoretical framework, and also provide an alternative methodology to detect weak-localization effects by using electric noise spectroscopy. PMID:26024506

  3. Understanding electronic structure and transport properties in nanoscale junctions

    NASA Astrophysics Data System (ADS)

    Dhungana, Kamal B.

    Understanding the electronic structure and the transport properties of nanoscale materials are pivotal for designing future nano-scale electronic devices. Nanoscale materials could be individual or groups of molecules, nanotubes, semiconducting quantum dots, and biomolecules. Among these several alternatives, organic molecules are very promising and the field of molecular electronics has progressed significantly over the past few decades. Despite these progresses, it has not yet been possible to achieve atomic level control at the metal-molecule interface during a conductance measurement, which hinders the progress in this field. The lack of atomic level information of the interface also makes it much harder for theorist to interpret the experimental results. To identify the junction configuration that possibly exists during the experimental measurement of conductance in molecular junction, we created an ensemble of Ruthanium-bis(terpyridine) molecular devices, and studied the transport behavior in these molecular junctions. This helps us identifying the junction geometry that yields the experimentally measured current-voltage characteristics. Today's electronic devices mostly ignore the spin effect of an electron. The inclusion of spin effect of an electron on solid-state transistor allows us to build more efficient electronic devices; this also alleviates the problem of huge heat dissipation in the nanoscale electronic devices. Different materials have been utilized to build three terminals spin transistor since its inception in 1950. In search of suitable candidates for the molecular spin transistor, we have recently designed a spin-valve transistor based on an organometallic molecule; a large amplification (320 %) in tunnel magneto-resistance (TMR) is found to occur at an experimentally accessible gate field. This suggests that the organic molecules can be utilized for making the next generation three terminal spintronic devices. Similarly, we have designed a

  4. Momentum Transport in Electron-Dominated Spherical Torus Plasmas

    SciTech Connect

    Kaye, S. M.; Solomon, W.; Bell, R. E.; LeBlanc, B. P.; Levinton, F.; Menard, J.; Rewoldt, G.; Sabbagh, S.; Wang, W.; Yuh, H.

    2009-02-24

    The National Spherical Torus Experiment (NSTX) operates between 0.35 and 0.55 T, which, when coupled to up to 7 MW of neutral beam injection, leads to central rotation velocities in excess of 300 km/s and ExB shearing rates up to 1 MHz. This level of ExB shear can be up to a factor of five greater than typical linear growth rates of long-wavelength ion (e.g., ITG) modes, at least partially suppressing these instabilities. Evidence for this turbulence suppression is that the inferred diffusive ion thermal flux in NSTX H-modes is often at the neoclassical level, and thus these plasmas operate in an electron-dominated transport regime. Analysis of experiments using n=3 magnetic fields to change plasma rotation indicate that local rotation shear influences local transport coefficients, most notably the ion thermal diffusivity, in a manner consistent with suppression of the low-k turbulence by this rotation shear. The value of the effective momentum diffusivity, as inferred from steady-state momentum balance, is found to be larger than the neoclassical value. Results of perturbative experiments indicate inward pinch velocities up to 40 m/s and perturbative momentum diffusivities of up to 4 m2/s, which are larger by a factor of several than those values inferred from steady-state analysis. The inferred pinch velocity values are consistent with values based on theories in which low-k turbulence drives the inward momentum pinch. Thus, in Spherical Tori (STs), while the neoclassical ion energy transport effects can be relatively high and dominate the ion energy transport, the neoclassical momentum transport effects are near zero, meaning that transport of momentum is dominated by any low-k turbulence that exists.

  5. Ab initio electronic transport model with explicit solution to the linearized Boltzmann transport equation

    NASA Astrophysics Data System (ADS)

    Faghaninia, Alireza; Ager, Joel W.; Lo, Cynthia S.

    2015-06-01

    Accurate models of carrier transport are essential for describing the electronic properties of semiconductor materials. To the best of our knowledge, the current models following the framework of the Boltzmann transport equation (BTE) either rely heavily on experimental data (i.e., semiempirical), or utilize simplifying assumptions, such as the constant relaxation time approximation (BTE-cRTA). While these models offer valuable physical insights and accurate calculations of transport properties in some cases, they often lack sufficient accuracy—particularly in capturing the correct trends with temperature and carrier concentration. We present here a transport model for calculating low-field electrical drift mobility and Seebeck coefficient of n -type semiconductors, by explicitly considering relevant physical phenomena (i.e., elastic and inelastic scattering mechanisms). We first rewrite expressions for the rates of elastic scattering mechanisms, in terms of ab initio properties, such as the band structure, density of states, and polar optical phonon frequency. We then solve the linear BTE to obtain the perturbation to the electron distribution—resulting from the dominant scattering mechanisms—and use this to calculate the overall mobility and Seebeck coefficient. Therefore, we have developed an ab initio model for calculating mobility and Seebeck coefficient using the Boltzmann transport (aMoBT) equation. Using aMoBT, we accurately calculate electrical transport properties of the compound n -type semiconductors, GaAs and InN, over various ranges of temperature and carrier concentration. aMoBT is fully predictive and provides high accuracy when compared to experimental measurements on both GaAs and InN, and vastly outperforms both semiempirical models and the BTE-cRTA. Therefore, we assert that this approach represents a first step towards a fully ab initio carrier transport model that is valid in all compound semiconductors.

  6. Transport properties of overheated electrons trapped on a helium surface

    NASA Astrophysics Data System (ADS)

    Closa, Fabien; Raphäel, Elie; Chepelianskii, Alexei D.

    2014-08-01

    An ultra-strong photovoltaic effect has recently been reported for electrons trapped on a liquid helium surface under a microwave excitation tuned at intersubband resonance [D. Konstantinov, A.D. Chepelianskii, K. Kono, J. Phys. Soc. Jpn 81, 093601 (2012)]. In this article, we analyze theoretically the redistribution of the electron density induced by an overheating of the surface electrons under irradiation, and obtain quantitative predictions for the photocurrent dependence on the effective electron temperature and confinement voltages. We show that the photo-current can change sign as a function of the parameters of the electrostatic confinement potential on the surface, while the photocurrent measurements reported so far have been performed only at a fixed confinement potential. The experimental observation of this sign reversal could provide a reliable estimation of the electron effective temperature in this new out of equilibrium state. Finally, we have also considered the effect of the temperature on the outcome of capacitive transport measurement techniques. These investigations led us to develop, numerical and analytical methods for solving the Poisson-Boltzmann equation in the limit of very low temperatures which could be useful for other systems.

  7. Electron and hole transport in ambipolar, thin film pentacene transistors

    SciTech Connect

    Saudari, Sangameshwar R.; Kagan, Cherie R.

    2015-01-21

    Solution-processed, ambipolar, thin-film pentacene field-effect transistors were employed to study both electron and hole transport simultaneously in a single, organic solid-state device. Electron and hole mobilities were extracted from the respective unipolar saturation regimes and show thermally activated behavior and gate voltage dependence. We fit the gate voltage dependent saturation mobility to a power law to extract the characteristic Meyer-Neldel (MN) energy, a measure of the width of the exponential distribution of localized states extending into the energy gap of the organic semiconductor. The MN energy is ∼78 and ∼28 meV for electrons and holes, respectively, which reflects a greater density of localized tail states for electrons than holes. This is consistent with the lower measured electron than hole mobility. For holes, the well-behaved linear regime allows for four-point probe measurement of the contact resistance independent mobility and separate characterization of the width of the localized density of states, yielding a consistent MN energy of 28 meV.

  8. Electrokinesis is a microbial behavior that requires extracellular electron transport

    PubMed Central

    Harris, H. W.; El-Naggar, M. Y.; Bretschger, O.; Ward, M. J.; Romine, M. F.; Obraztsova, A. Y.; Nealson, K. H.

    2009-01-01

    We report a previously undescribed bacterial behavior termed electrokinesis. This behavior was initially observed as a dramatic increase in cell swimming speed during reduction of solid MnO2 particles by the dissimilatory metal-reducing bacterium Shewanella oneidensis MR-1. The same behavioral response was observed when cells were exposed to small positive applied potentials at the working electrode of a microelectrochemical cell and could be tuned by adjusting the potential on the working electrode. Electrokinesis was found to be different from both chemotaxis and galvanotaxis but was absent in mutants defective in electron transport to solid metal oxides. Using in situ video microscopy and cell tracking algorithms, we have quantified the response for different strains of Shewanella and shown that the response correlates with current-generating capacity in microbial fuel cells. The electrokinetic response was only exhibited by a subpopulation of cells closest to the MnO2 particles or electrodes. In contrast, the addition of 1 mM 9,10-anthraquinone-2,6-disulfonic acid, a soluble electron shuttle, led to increases in motility in the entire population. Electrokinesis is defined as a behavioral response that requires functional extracellular electron transport and that is observed as an increase in cell swimming speeds and lengthened paths of motion that occur in the proximity of a redox active mineral surface or the working electrode of an electrochemical cell. PMID:20018675

  9. Electrokinesis is a microbial behavior that requires extracellular electron transport.

    PubMed

    Harris, H W; El-Naggar, M Y; Bretschger, O; Ward, M J; Romine, M F; Obraztsova, A Y; Nealson, K H

    2010-01-01

    We report a previously undescribed bacterial behavior termed electrokinesis. This behavior was initially observed as a dramatic increase in cell swimming speed during reduction of solid MnO(2) particles by the dissimilatory metal-reducing bacterium Shewanella oneidensis MR-1. The same behavioral response was observed when cells were exposed to small positive applied potentials at the working electrode of a microelectrochemical cell and could be tuned by adjusting the potential on the working electrode. Electrokinesis was found to be different from both chemotaxis and galvanotaxis but was absent in mutants defective in electron transport to solid metal oxides. Using in situ video microscopy and cell tracking algorithms, we have quantified the response for different strains of Shewanella and shown that the response correlates with current-generating capacity in microbial fuel cells. The electrokinetic response was only exhibited by a subpopulation of cells closest to the MnO(2) particles or electrodes. In contrast, the addition of 1 mM 9,10-anthraquinone-2,6-disulfonic acid, a soluble electron shuttle, led to increases in motility in the entire population. Electrokinesis is defined as a behavioral response that requires functional extracellular electron transport and that is observed as an increase in cell swimming speeds and lengthened paths of motion that occur in the proximity of a redox active mineral surface or the working electrode of an electrochemical cell. PMID:20018675

  10. Electron Transport Dominated Regimes in Alcator C-Mod

    NASA Astrophysics Data System (ADS)

    Porkolab, M.; Dorris, J.; Bonoli, P. T.; Ennever, P.; Fiore, C.; Greenwald, M.; Hubbard, A.; Ma, Y.; Reinke, M. L.; Rice, J.; Rost, J.; Tsujii, N.; Lin, L.; Candy, J.; Waltz, R.; Diamond, P.; Lee, C. J.

    2010-11-01

    In ohmically heated low density plasmas where τE ne, the so-called neo-Alcator regime, TRANSP results indicate that χi<< χe, while nonlinear gyrokinetic analysis for the measured profiles predicts the opposite inequality [1]. This regime is of great interest for transport studies since Ti < Te, and the electron and ion transport channels can be separated and studied separately. At the same time, measurements of turbulent fluctuations with Phase Contrast Imaging diagnostic (PCI) indicated reasonable agreement with GYRO predictions at frequencies 80-250 kHz, corresponding to core ITG turbulence. The turbulent spectrum at lower frequencies could not be identified since the PCI technique does not allow separation of the core plasma fluctuations from those at the edge. Here we present measurements and analysis from a more extensive set of plasma regimes than previously. Of particular current interest is the role of electron drift wave turbulence driven by ohmic electron drift, U [2], since in these low density regimes U/Cs <= 6, and experimentally we find that the global confinement τE Cs/U where Cs = (Te/mi)^1/2. [1] L. Lin, Invited talk, APS-DPP, 11, 2009, Atlanta, GA. [2] C.J. Lee, P. Diamond, M. Porkolab, presented at TTF workshop, 2010.

  11. Artemisinin Inhibits Chloroplast Electron Transport Activity: Mode of Action

    PubMed Central

    Bharati, Adyasha; Kar, Monaranjan; Sabat, Surendra Chandra

    2012-01-01

    Artemisinin, a secondary metabolite produced in Artemisia plant species, besides having antimalarial properties is also phytotoxic. Although, the phytotoxic activity of the compound has been long recognized, no information is available on the mechanism of action of the compound on photosynthetic activity of the plant. In this report, we have evaluated the effect of artemisinin on photoelectron transport activity of chloroplast thylakoid membrane. The inhibitory effect of the compound, under in vitro condition, was pronounced in loosely and fully coupled thylakoids; being strong in the former. The extent of inhibition was drastically reduced in the presence of uncouplers like ammonium chloride or gramicidin; a characteristic feature described for energy transfer inhibitors. The compound, on the other hand, when applied to plants (in vivo), behaved as a potent inhibitor of photosynthetic electron transport. The major site of its action was identified to be the QB; the secondary quinone moiety of photosystemII complex. Analysis of photoreduction kinetics of para-benzoquinone and duroquinone suggest that the inhibition leads to formation of low pool of plastoquinol, which becomes limiting for electron flow through photosystemI. Further it was ascertained that the in vivo inhibitory effect appeared as a consequence of the formation of an unidentified artemisinin-metabolite rather than by the interaction of the compound per se. The putative metabolite of artemisinin is highly reactive in instituting the inhibition of photosynthetic electron flow eventually reducing the plant growth. PMID:22719995

  12. Nanoscale Electron Transport Measurements of Immobilized Cytochrome P450 Proteins

    PubMed Central

    Bostick, Christopher D.; Flora, Darcy R.; Gannett, Peter M.; Tracy, Timothy S.; Lederman, David

    2015-01-01

    Gold nanopillars, functionalized with an organic self-assembled monolayer, can be used to measure the electrical conductance properties of immobilized proteins without aggregation. Measurements of the conductance of nanopillars with cytochrome P450 2C9 (CYP2C9) proteins using conducting probe atomic force microscopy demonstrate that a correlation exists between the energy barrier height between hopping sites and CYP2C9 metabolic activity. Measurements performed as a function of tip force indicate that, when subjected to a large force, the protein is more stable in the presence of a substrate. This agrees with the hypothesis that substrate entry into the active site helps to stabilize the enzyme. The relative distance between hopping sites also increases with increasing force, possibly because protein functional groups responsible for electron transport depend on the structure of the protein. The inhibitor sulfaphenazole, in addition to the previously studied aniline, increased the barrier height for electron transfer and thereby makes CYP2C9 reduction more difficult and inhibits metabolism. This suggests that P450 Type II binders may decrease the ease of electron transport processes in the enzyme, in addition to occupying the active site. PMID:25804257

  13. Hot Electron Transport Properties of Thin Copper Films Using Ballistic Electron Emission Microscopy

    NASA Astrophysics Data System (ADS)

    Garramone, J. J.; Abel, J. R.; Sitnitsky, I. L.; Zhao, L.; Appelbaum, I.; Labella, V. P.

    2009-03-01

    Copper is widely used material for electrical interconnects within integrated circuits and recently as a base layer for hot electron spin injection and readout into silicon. Integral to both their applications is the knowledge of the electron scattering length. To the best of our knowledge, little work exists that directly measures the scattering length of electrons in copper. In this study we used ballistic electron emission microscopy (BEEM) to measure the hot electron attenuation length of copper thin films deposited on Si(001). BEEM is a three terminal scanning tunneling microcopy (STM) based technique that can measure transport and Schottky heights of metal/semiconductor systems. We find a Schottky height of 0.67 eV and an attenuation length approaching 40 nm just above the Schottky height at 77 K. We also measure a decrease in the attenuation length with increasing tip bias to determine the relative roles of inelastic and elastic scattering.

  14. Nonequilibrium viscosity of glass

    NASA Astrophysics Data System (ADS)

    Mauro, John C.; Allan, Douglas C.; Potuzak, Marcel

    2009-09-01

    Since glass is a nonequilibrium material, its properties depend on both composition and thermal history. While most prior studies have focused on equilibrium liquid viscosity, an accurate description of nonequilibrium viscosity is essential for understanding the low temperature dynamics of glass. Departure from equilibrium occurs as a glass-forming system is cooled through the glass transition range. The glass transition involves a continuous breakdown of ergodicity as the system gradually becomes trapped in a subset of the available configurational phase space. At very low temperatures a glass is perfectly nonergodic (or “isostructural”), and the viscosity is described well by an Arrhenius form. However, the behavior of viscosity during the glass transition range itself is not yet understood. In this paper, we address the problem of glass viscosity using the enthalpy landscape model of Mauro and Loucks [Phys. Rev. B 76, 174202 (2007)] for selenium, an elemental glass former. To study a wide range of thermal histories, we compute nonequilibrium viscosity with cooling rates from 10-12 to 1012K/s . Based on these detailed landscape calculations, we propose a simplified phenomenological model capturing the essential physics of glass viscosity. The phenomenological model incorporates an ergodicity parameter that accounts for the continuous breakdown of ergodicity at the glass transition. We show a direct relationship between the nonequilibrium viscosity parameters and the fragility of the supercooled liquid. The nonequilibrium viscosity model is validated against experimental measurements of Corning EAGLE XG™ glass. The measurements are performed using a specially designed beam-bending apparatus capable of accurate nonequilibrium viscosity measurements up to 1016Pas . Using a common set of parameters, the phenomenological model provides an accurate description of EAGLE XG™ viscosity over the full range of measured temperatures and fictive temperatures.

  15. Conservative differencing of the electron Fokker-Planck transport equation

    SciTech Connect

    Langdon, A.B.

    1981-01-12

    We need to extend the applicability and improve the accuracy of kinetic electron transport codes. In this paper, special attention is given to modelling of e-e collisions, including the dominant contributions arising from anisotropy. The electric field and spatial gradient terms are also considered. I construct finite-difference analogues to the Fokker-Planck integral-differential collision operator, which conserve the particle number, momentum and energy integrals (sums) regardless of the coarseness of the velocity zoning. Such properties are usually desirable, but are especially useful, for example, when there are spatial regions and/or time intervals in which the plasma is cool, so that the collision operator acts rapidly and the velocity distribution is poorly resolved, yet it is crucial that gross conservation properties be respected in hydro-transport applications, such as in the LASNEX code. Some points are raised concerning spatial differencing and time integration.

  16. Contacting nanowires and nanotubes with atomic precision for electronic transport

    SciTech Connect

    Qin, Shengyong; Hellstrom, Sondra L; Bao, Zhenan; Boyanov, Boyan; Li, An-Ping

    2012-01-01

    Making contacts to nanostructures with atomic precision is an important process in the bottom-up fabrication and characterization of electronic nanodevices. Existing contacting techniques use top-down lithography and chemical etching, but lack atomic precision and introduce the possibility of contamination. Here, we report that a field-induced emission process can be used to make local contacts onto individual nanowires and nanotubes with atomic spatial precision. The gold nano-islands are deposited onto nanostructures precisely by using a scanning tunneling microscope tip, which provides a clean and controllable method to ensure both electrically conductive and mechanically reliable contacts. To demonstrate the wide applicability of the technique, nano-contacts are fabricated on silicide atomic wires, carbon nanotubes, and copper nanowires. The electrical transport measurements are performed in situ by utilizing the nanocontacts to bridge the nanostructures to the transport probes.

  17. Studies of local electron heat transport on TFTR

    SciTech Connect

    Fredrickson, E.D.; Chang, Z.Y.; Janos, A.; McGuire, K.M.; Scott, S.; Taylor, G.

    1993-08-16

    The anomalously fast relaxation of the perturbations to the electron temperature profile caused by a sawtooth crash has been studied extensively on TFTR. We will show that on a short timescale the heat pulse is not simply diffusive as has been generally assumed, but that modeling of the heat pulse requires a transient enhancement in {chi}{sub e} following the sawtooth crash. It will be shown that the time-dependent enhancement in {chi}{sub e} predicted by non-linear thermal transport models, i.e., incremental {chi} models or the Rebut-Lallia-Watkins transport model, is much smaller than that required to explain the anomalies in the heat pulse propagation.

  18. An Electronic Structure Approach to Charge Transfer and Transport in Molecular Building Blocks for Organic Optoelectronics

    NASA Astrophysics Data System (ADS)

    Hendrickson, Heidi Phillips

    technological design and development. Time dependent perturbation theory, employed by non-equilibrium Green's function formalism, is utilized to study the effect of quantum coherences on electron transport and the effect of symmetry breaking on the electronic spectra of model molecular junctions. The fourth part of this thesis presents the design of a physical chemistry course based on a pedagogical approach called Writing-to-Teach. The nature of inaccuracies expressed in student-generated explanations of quantum chemistry topics, and the ability of a peer review process to engage these inaccuracies, is explored within this context.

  19. Finite-element methods for spatially resolved mesoscopic electron transport

    NASA Astrophysics Data System (ADS)

    Kramer, Stephan

    2013-09-01

    A finite-element method is presented for calculating the quantum conductance of mesoscopic two-dimensional electron devices of complex geometry attached to semi-infinite leads. For computational purposes, the leads must be cut off at some finite length. To avoid spurious, unphysical reflections, this is modeled by transparent boundary conditions. We introduce the Hardy space infinite-element technique from acoustic scattering as a way of setting up transparent boundary conditions for transport computations spanning the range from the quantum mechanical to the quasiclassical regime. These boundary conditions are exact even for wave packets and thus are especially useful in the limit of high energies with many excited modes. Yet, they possess a memory-friendly sparse matrix representation. In addition to unbounded domains, Hardy space elements allow us to truncate those parts of the computational domain which are irrelevant for the calculation of the transport properties. Thus, the computation can be done only on the region that is essential for a physically meaningful simulation of the scattering states. The benefits of the method are demonstrated by three examples. The convergence properties are tested on the transport through a quasi-one-dimensional quantum wire. It is shown that higher-order finite elements considerably improve current conservation and establish the correct phase shift between the real and the imaginary parts of the electron wave function. The Aharonov-Bohm effect demonstrates that characteristic features of quantum interference can be assessed. A simulation of electron magnetic focusing exemplifies the capability of the computational framework to study the crossover from quantum to quasiclassical behavior.

  20. Nanoscale transport of electrons and ions in water

    NASA Astrophysics Data System (ADS)

    Boynton, Paul Christopher

    The following dissertation discusses the theoretical study of water on the nanoscale, often involved with essential biological molecules such as DNA and proteins. First I introduce the study of water on the nanoscale and how experimentalists approach confinement with nanopores and nanogaps. Then I discuss the theoretical method we choose for understanding this important biological medium on the molecular level, namely classical molecular dynamics. This leads into transport mechanisms that utilize water on the nanoscale, in our case electronic and ionic transport. On the scale of mere nanometers or less electronic transport in water enters the tunneling regime, requiring the use of a quantum treatment. In addition, I discuss the importance of water in ionic transport and its known effects on biological phenomena such as ion selectivity. Water also has great influence over DNA and proteins, which are both introduced in the context of nanopore sequencing. Several techniques for nanopore sequencing are examined and the importance of protein sequencing is explained. In Chapter 2, we study the effect of volumetric constraints on the structure and electronic transport properties of distilled water in a nanopore with embedded electrodes. Combining classical molecular dynamics simulations with quantum scattering theory, we show that the structural motifs water assumes inside the pore can be probed directly by tunneling. In Chapter 3, we propose an improvement to the original sequencing by tunneling method, in which N pairs of electrodes are built in series along a synthetic nanochannel. Each current time series for each nucleobase is cross-correlated together, reducing noise in the signals. We show using random sampling of data from classical molecular dynamics, that indeed the sequencing error is significantly reduced as the number of pairs of electrodes, N, increases. In Chapter 4, we propose a new technique for de novo protein sequencing that involves translocating a

  1. Inverted organic photovoltaic device with a new electron transport layer

    PubMed Central

    2014-01-01

    We demonstrate that there is a new solution-processed electron transport layer, lithium-doped zinc oxide (LZO), with high-performance inverted organic photovoltaic device. The device exhibits a fill factor of 68.58%, an open circuit voltage of 0.86 V, a short-circuit current density of −9.35 cm/mA2 along with 5.49% power conversion efficiency. In addition, we studied the performance of blend ratio dependence on inverted organic photovoltaics. Our device also demonstrates a long stability shelf life over 4 weeks in air. PMID:24674457

  2. Thermal and Electronic Transport in Inorganic and Organic Thermoelectric Materials

    NASA Astrophysics Data System (ADS)

    Tian, Zhiting

    In this talk, we will first talk about first-principles calculations of phonon and electron transport in inorganic thermoelectric materials. We will start with rocksalt PbTe and PbSe, and move on to wurtzite ZnO. We will emphasize the strategies to reduce the lattice thermal conductivity. Then we apply first-principles calculations to organic thermoelectric materials. The thermoelectric properties of doped polypyrrole (PPy) will be discussed. In addition, we will cover the chain confinement effects observed in amorphous polymer thin films using molecular dynamics simulations, which highlights the fundamental difference in heat conduction between crystalline polymers and amorphous polymers

  3. Electron transport in argon in crossed electric and magnetic fields

    PubMed

    Ness; Makabe

    2000-09-01

    An investigation of electron transport in argon in the presence of crossed electric and magnetic fields is carried out over a wide range of values of electric and magnetic field strengths. Values of mean energy, ionization rate, drift velocity, and diffusion tensor are reported here. Two unexpected phenomena arise; for certain values of electric and magnetic field we find regions where the swarm mean energy decreases with increasing electric fields for a fixed magnetic field and regions where swarm mean energy increases with increasing magnetic field for a fixed electric field. PMID:11088933

  4. Nonlinear Electron Transport Effects in a Chiral Carbon Nanotube

    SciTech Connect

    Yevtushenko, O.M.; Slepyan, G.Y.; Maksimenko, S.A.; Lakhtakia, A.; Romanov, D.A.

    1997-08-01

    We present a novel, general, semiclassical theory of electron transport in a carbon nanotube exposed to an external electric field. The charge carriers are treated in the framework of the simplified tight-binding model. Simultaneous exposure to rapidly oscillating (ac) and constant (dc) electric fields is considered to exemplify our theory. Nonlinear and chiral effects are found, and their interaction is delineated. We predict the effect of an ac electric field on the magnitude and the direction of the total time-averaged current. {copyright} {ital 1997} {ital The American Physical Society}

  5. Study of electronic transport properties of doped 8AGNR

    SciTech Connect

    Sharma, Uma Shankar; Srivastava, Anurag; Verma, U. P.

    2014-04-24

    The electronic and transport properties of 8-armchair graphene nanoribbon (8AGNR) with defect at different sites are investigated by performing first-principles calculations based on density functional theory (DFT). The calculated results show that the 8AGNR are semiconductor. The introduction of 3d transition metals, creates the nondegenerate states in the conduction band, makes 8AGNR metallic. The computed transmission spectrum confirms that AGNR are semiconducting in nature and their band gap remain unchanged and localized states appear when there is vacancy in their structures, and the conductance decreases due to defects compared with the pristine nanoribbon.

  6. Electronic transport in B-N substituted bilayer graphene nanojunctions

    NASA Astrophysics Data System (ADS)

    Giofré, Daniele; Ceresoli, Davide; Fratesi, Guido; Trioni, Mario I.

    2016-05-01

    We investigated a suspended bilayer graphene where the bottom/top layer is doped by boron/nitrogen substitutional atoms. By using density functional theory calculations, we found that at high dopant concentration (one B-N pair every 32 C atoms), the electronic structure of the bilayer does not depend on the B-N distance but on the relative occupation of the bilayer graphene sublattices by B and N. The presence of the dopants and the consequent charge transfer establish a built-in electric field between the layers, giving rise to an energy gap. We further investigated the electronic transport properties and found that intralayer current is weakly influenced by the presence of these dopants while the interlayer one is enhanced for biases, allowing an easy tunneling between layers. This effect leads to current rectification in asymmetric junctions.

  7. Orthogonally modulated molecular transport junctions for resettable electronic logic gates

    PubMed Central

    Meng, Fanben; Hervault, Yves-Marie; Shao, Qi; Hu, Benhui; Norel, Lucie; Rigaut, Stéphane; Chen, Xiaodong

    2014-01-01

    Individual molecules have been demonstrated to exhibit promising applications as functional components in the fabrication of computing nanocircuits. Based on their advantage in chemical tailorability, many molecular devices with advanced electronic functions have been developed, which can be further modulated by the introduction of external stimuli. Here, orthogonally modulated molecular transport junctions are achieved via chemically fabricated nanogaps functionalized with dithienylethene units bearing organometallic ruthenium fragments. The addressable and stepwise control of molecular isomerization can be repeatedly and reversibly completed with a judicious use of the orthogonal optical and electrochemical stimuli to reach the controllable switching of conductivity between two distinct states. These photo-/electro-cooperative nanodevices can be applied as resettable electronic logic gates for Boolean computing, such as a two-input OR and a three-input AND-OR. The proof-of-concept of such logic gates demonstrates the possibility to develop multifunctional molecular devices by rational chemical design. PMID:24394717

  8. Time dependent electronic transport in chiral edge channels

    NASA Astrophysics Data System (ADS)

    Fève, G.; Berroir, J.-M.; Plaçais, B.

    2016-02-01

    We study time dependent electronic transport along the chiral edge channels of the quantum Hall regime, focusing on the role of Coulomb interaction. In the low frequency regime, the a.c. conductance can be derived from a lumped element description of the circuit. At higher frequencies, the propagation equations of the Coulomb coupled edge channels need to be solved. As a consequence of the interchannel coupling, a charge pulse emitted in a given channel fractionalized in several pulses. In particular, Coulomb interaction between channels leads to the fractionalization of a charge pulse emitted in a given channel in several pulses. We finally study how the Coulomb interaction, and in particular the fractionalization process, affects the propagation of a single electron in the circuit. All the above-mentioned topics are illustrated by experimental realizations.

  9. Scanning Tunneling Electron Transport into a Kondo Lattice

    NASA Astrophysics Data System (ADS)

    Yang, Fu-Bin; Wu, Hua

    2016-05-01

    We theoretically present the results for a scanning tunneling transport between a metallic tip and a Kondo lattice. We calculate the density of states (DOS) and the tunneling current and differential conductance (DC) under different conduction-fermion band hybridization and temperature in the Kondo lattice. It is found that the hybridization strength and temperature give asymmetric coherent peaks in the DOS separated by the Fermi energy. The corresponding current and DC intensity depend on the temperature and quantum interference effect among the c-electron and f-electron states in the Kondo lattice. Supported by the National Natural Science Foundation of China under Grant No. 11547203, and the Research Project of Education Department in Sichuan Province of China under Grant No. 15ZB0457

  10. Behaviour of fast electron transport in solid targets

    NASA Astrophysics Data System (ADS)

    Koenig, M.; Baton, S. D.; Benuzzi-Mounaix, A.; Fuchs, J.; Loupias, B.; Guillou, P.; Batani, D.; Morace, A.; Piazza, D.; Kodama, R.; Norimatsu, T.; Nakatsutsumi, M.; Aglitskiy, Y.; Rousseaux, C.

    2006-06-01

    One of the main issues of the fast ignitor scheme is the role of fast electron transport in the solid fuel heating. Recent experiments used a new target scheme based on the use of cone to guide the PW laser and enhance the electron production. In this context it is fundamental to understand the physics underlying this new target scheme. We report here recent and preliminary results of ultra-intense laser pulse interaction with three layer targets in presence of the cone or without. Experiments have been performed at LULI with the 100 TW laser facility, at intensities up to 3 1019 W/cm2. Several diagnostics have been implemented (2D Kα imaging, Kα spectroscopy and rear side imaging, protons emission) to quantify the cone effect.

  11. Reprint of : Time dependent electronic transport in chiral edge channels

    NASA Astrophysics Data System (ADS)

    Fève, G.; Berroir, J.-M.; Plaçais, B.

    2016-08-01

    We study time dependent electronic transport along the chiral edge channels of the quantum Hall regime, focusing on the role of Coulomb interaction. In the low frequency regime, the a.c. conductance can be derived from a lumped element description of the circuit. At higher frequencies, the propagation equations of the Coulomb coupled edge channels need to be solved. As a consequence of the interchannel coupling, a charge pulse emitted in a given channel fractionalized in several pulses. In particular, Coulomb interaction between channels leads to the fractionalization of a charge pulse emitted in a given channel in several pulses. We finally study how the Coulomb interaction, and in particular the fractionalization process, affects the propagation of a single electron in the circuit. All the above-mentioned topics are illustrated by experimental realizations.

  12. Orthogonally modulated molecular transport junctions for resettable electronic logic gates

    NASA Astrophysics Data System (ADS)

    Meng, Fanben; Hervault, Yves-Marie; Shao, Qi; Hu, Benhui; Norel, Lucie; Rigaut, Stéphane; Chen, Xiaodong

    2014-01-01

    Individual molecules have been demonstrated to exhibit promising applications as functional components in the fabrication of computing nanocircuits. Based on their advantage in chemical tailorability, many molecular devices with advanced electronic functions have been developed, which can be further modulated by the introduction of external stimuli. Here, orthogonally modulated molecular transport junctions are achieved via chemically fabricated nanogaps functionalized with dithienylethene units bearing organometallic ruthenium fragments. The addressable and stepwise control of molecular isomerization can be repeatedly and reversibly completed with a judicious use of the orthogonal optical and electrochemical stimuli to reach the controllable switching of conductivity between two distinct states. These photo-/electro-cooperative nanodevices can be applied as resettable electronic logic gates for Boolean computing, such as a two-input OR and a three-input AND-OR. The proof-of-concept of such logic gates demonstrates the possibility to develop multifunctional molecular devices by rational chemical design.

  13. Analytical band Monte Carlo analysis of electron transport in silicene

    NASA Astrophysics Data System (ADS)

    Yeoh, K. H.; Ong, D. S.; Ooi, C. H. Raymond; Yong, T. K.; Lim, S. K.

    2016-06-01

    An analytical band Monte Carlo (AMC) with linear energy band dispersion has been developed to study the electron transport in suspended silicene and silicene on aluminium oxide (Al2O3) substrate. We have calibrated our model against the full band Monte Carlo (FMC) results by matching the velocity-field curve. Using this model, we discover that the collective effects of charge impurity scattering and surface optical phonon scattering can degrade the electron mobility down to about 400 cm2 V‑1 s‑1 and thereafter it is less sensitive to the changes of charge impurity in the substrate and surface optical phonon. We also found that further reduction of mobility to ∼100 cm2 V‑1 s‑1 as experimentally demonstrated by Tao et al (2015 Nat. Nanotechnol. 10 227) can only be explained by the renormalization of Fermi velocity due to interaction with Al2O3 substrate.

  14. Exploring Chemical and Thermal Non-equilibrium in Nitrogen Arcs

    NASA Astrophysics Data System (ADS)

    Ghorui, S.; Das, A. K.

    2012-12-01

    Plasma torches operating with nitrogen are of special importance as they can operate with usual tungsten based refractory electrodes and offer radical rich non-oxidizing high temperature environment for plasma chemistry. Strong gradients in temperature as well as species densities and huge convective fluxes lead to varying degrees of chemical non-equilibrium in associated regions. An axi-symmetric two-temperature chemical non-equilibrium model of a nitrogen plasma torch has been developed to understand the effects of thermal and chemical non-equilibrium in arcs. A 2-D finite volume CFD code in association with a non-equilibrium property routine enabled extraction of steady state self-consistent distributions of various plasma quantities inside the torch under various thermal and chemical non-equilibrium conditions. Chemical non-equilibrium has been incorporated through computation of diffusive and convective fluxes in each finite volume cell in every iteration and associating corresponding thermodynamic and transport properties through the scheme of 'chemical non-equilibrium parameter' introduced by Ghorui et. al. Recombination coefficient data from Nahar et. al. and radiation data from Krey and Morris have been used in the simulation. Results are presented for distributions of temperature, pressure, velocity, current density, electric potential, species densities and chemical non-equilibrium effects. Obtained results are compared with similar results under LTE.

  15. Electron transport estimated from electron spectra using electron spectrometer in LFEX laser target experiments

    NASA Astrophysics Data System (ADS)

    Ozaki, T.; Hata, M.; Matsuo, K.; Kojima, S.; Arikawa, Y.; Fujioka, S.; Sakagami, H.; Sunahara, A.; Nagatomo, H.; Johzaki, T.; Yogo, A.; Morace, A.; Zhang, Z.; Shiraga, H.; Sakata, S.; Nagai, T.; Abe, Y.; Lee, S.; Nakai, M.; Nishimura, H.; Azechi, H.; FIREX group; GXII-LFEX group

    2016-05-01

    Hot electrons which are generated from targets irradiated by a high-intense laser are measured by two electron spectrometers (ESMs). However, total electron energy observed by the ESM is only less than 1%. Hot electrons are confined by self-fields due to the huge current. When an external magnetic field of several hundred Tesla is applied during the laser irradiation on targets, the ESM signals always increase. In the simulation, the same result can be obtained. The reason is that the Alfvén limit can be mitigated due to the external longitudinal magnetic field.

  16. Problem with nonequilibrium boundary conditions in the kinetic theory of gases

    NASA Astrophysics Data System (ADS)

    Aristov, V. V.; Zabelok, S. A.; Fedosov, M. A.; Frolova, A. A.

    2016-05-01

    The Boltzmann kinetic equation is considered in a new formulation with nonequilibrium distribution functions on free boundaries, which makes it possible to simulate nonequilibrium superand subsonic flows. Transport processes for such flows are analyzed. The possibility of anomalous transport is determined, in which case the heat flux, temperature gradient, and the corresponding components of the nonequilibrium stress tensor and the velocity gradient have the same sign.

  17. Atomic-Scale Control of Electron Transport through Single Molecules

    NASA Astrophysics Data System (ADS)

    Wang, Y. F.; Kröger, J.; Berndt, R.; Vázquez, H.; Brandbyge, M.; Paulsson, M.

    2010-04-01

    Tin-phthalocyanine molecules adsorbed on Ag(111) were contacted with the tip of a cryogenic scanning tunneling microscope. Orders-of-magnitude variations of the single-molecule junction conductance were achieved by controllably dehydrogenating the molecule and by modifying the atomic structure of the surface electrode. Nonequilibrium Green’s function calculations reproduce the trend of the conductance and visualize the current flow through the junction, which is guided through molecule-electrode chemical bonds.

  18. Non-equilibrium quantum theory for nanodevices based on the Feynman-Vernon influence functional

    NASA Astrophysics Data System (ADS)

    Jin, Jinshuang; Wei-Yuan Tu, Matisse; Zhang, Wei-Min; Yan, YiJing

    2010-08-01

    In this paper, we present a non-equilibrium quantum theory for transient electron dynamics in nanodevices based on the Feynman-Vernon influence functional. Applying the exact master equation for nanodevices we recently developed to the more general case in which all the constituents of a device vary in time in response to time-dependent external voltages, we obtained non-perturbatively the transient quantum transport theory in terms of the reduced density matrix. The theory enables us to study transient quantum transport in nanostructures with back-reaction effects from the contacts, with non-Markovian dissipation and decoherence being fully taken into account. For a simple illustration, we apply the theory to a single-electron transistor subjected to ac bias voltages. The non-Markovian memory structure and the nonlinear response functions describing transient electron transport are obtained.

  19. Nonequilibrium thermal entanglement

    SciTech Connect

    Quiroga, Luis; Rodriguez, Ferney J.; Ramirez, Maria E.; Paris, Roberto

    2007-03-15

    Results on heat current, entropy production rate, and entanglement are reported for a quantum system coupled to two different temperature heat reservoirs. By applying a temperature gradient, different quantum states can be found with exactly the same amount of entanglement but different purity degrees and heat currents. Furthermore, a nonequilibrium enhancement-suppression transition behavior of the entanglement is identified.

  20. Interfacial Charge Transport in Organic Electronic Materials: the Key to a New Electronics Technology

    SciTech Connect

    Smith, D.L.; Campbell, I.H.; Davids, P.S.; Heller, C.M.; Laurich, B.K.; Crone, B.K.; Saxena, A.; Bishop, A.R.; Ferraris, J.P.; Yu, Z.G.

    1999-06-04

    This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The primary aim of this project is to obtain a basic scientific understanding of electrical transport processes at interfaces that contain an organic electronic material. Because of their processing advantages and the tunability of their electronic properties, organic electronic materials are revolutionizing major technological areas such as information display. We completed an investigation of the fundamental electronic excitation energies in the prototype conjugated polymer MEH-PPV. We completed a combined theoretical/experimental study of the energy relation between charged excitations in a conjugated polymer and the metal at a polymer/metal interface. We developed a theoretical model that explains injection currents at polymer/metal interfaces. We have made electrical measurements on devices fabricated using the conjugated polymer MEH-PPV a nd a series of metals.

  1. Langmuir probe measurements in a time-fluctuating-highly ionized non-equilibrium cutting arc: Analysis of the electron retarding part of the time-averaged current-voltage characteristic of the probe

    SciTech Connect

    Prevosto, L.; Mancinelli, B.; Kelly, H.

    2013-12-15

    This work describes the application of Langmuir probe diagnostics to the measurement of the electron temperature in a time-fluctuating-highly ionized, non-equilibrium cutting arc. The electron retarding part of the time-averaged current-voltage characteristic of the probe was analysed, assuming that the standard exponential expression describing the electron current to the probe in collision-free plasmas can be applied under the investigated conditions. A procedure is described which allows the determination of the errors introduced in time-averaged probe data due to small-amplitude plasma fluctuations. It was found that the experimental points can be gathered into two well defined groups allowing defining two quite different averaged electron temperature values. In the low-current region the averaged characteristic was not significantly disturbed by the fluctuations and can reliably be used to obtain the actual value of the averaged electron temperature. In particular, an averaged electron temperature of 0.98 ± 0.07 eV (= 11400 ± 800 K) was found for the central core of the arc (30 A) at 3.5 mm downstream from the nozzle exit. This average included not only a time-average over the time fluctuations but also a spatial-average along the probe collecting length. The fitting of the high-current region of the characteristic using such electron temperature value together with the corrections given by the fluctuation analysis showed a relevant departure of local thermal equilibrium in the arc core.

  2. Langmuir probe measurements in a time-fluctuating-highly ionized non-equilibrium cutting arc: analysis of the electron retarding part of the time-averaged current-voltage characteristic of the probe.

    PubMed

    Prevosto, L; Kelly, H; Mancinelli, B

    2013-12-01

    This work describes the application of Langmuir probe diagnostics to the measurement of the electron temperature in a time-fluctuating-highly ionized, non-equilibrium cutting arc. The electron retarding part of the time-averaged current-voltage characteristic of the probe was analysed, assuming that the standard exponential expression describing the electron current to the probe in collision-free plasmas can be applied under the investigated conditions. A procedure is described which allows the determination of the errors introduced in time-averaged probe data due to small-amplitude plasma fluctuations. It was found that the experimental points can be gathered into two well defined groups allowing defining two quite different averaged electron temperature values. In the low-current region the averaged characteristic was not significantly disturbed by the fluctuations and can reliably be used to obtain the actual value of the averaged electron temperature. In particular, an averaged electron temperature of 0.98 ± 0.07 eV (= 11400 ± 800 K) was found for the central core of the arc (30 A) at 3.5 mm downstream from the nozzle exit. This average included not only a time-average over the time fluctuations but also a spatial-average along the probe collecting length. The fitting of the high-current region of the characteristic using such electron temperature value together with the corrections given by the fluctuation analysis showed a relevant departure of local thermal equilibrium in the arc core. PMID:24387432

  3. Electron Temperature Measurements and Energy Transport in SSPX

    NASA Astrophysics Data System (ADS)

    Hudson, B. F.; Casper, T. A.; Hooper, E. B.; Jayakumar, R. J.; Lodestro, L. L.; McLean, H. S.; Moller, J. M.; Romero-Talamas, C. A.; Wood, R. D.

    2007-11-01

    Time-resolved measurements (<100 μs) have been made with a multi-pulse Thomson scattering diagnostic in the SSPX spheromak experiment, to obtain radial electron density and temperature profile during plasma formation and sustainment. In most discharges three regimes are observed with respect to Te and ne evolution. Initially there is a cold (<100 eV) formation phase, followed by a hollow Te profile with maximum temperatures 100-200 eV, and a final heat-up and cool-down phase where we obtain the highest plasma temperatures (350+ eV). The transition from hollow to peaked Te is quite sharp (˜50 μs) and the recent upgrade to double-pulse Thomson scattering (˜40 μs between pulses) facilitates capturing this transition. We also present simulations using the CORSICA code where the equilibrium is kept fixed and the discharge is evolved to observe the change in temperature profiles for different transport coefficients. In addition, electron transport and heating will be correlated with measured MHD mode activity. Temperature and density measurements during multi-pulse coaxial gun-current operation will also be presented. * Work performed under the auspices of the US DOE by University of California Lawrence Livermore National Laboratory under contract W--7405--ENG--48.

  4. Role of fluctuations on electron transport in soft materials

    NASA Astrophysics Data System (ADS)

    Gomez, Enrique

    2014-03-01

    Soft materials are characterized by weak intermolecular interactions and disorder. Although the extent of spatial fluctuations depends on the molecular structure, lattice fluctuations can be on the order of the unit cell dimensions in molecular crystals and soft materials. For example, our results from Quasi-elastic Neutron Scattering demonstrates that longer side chains in poly(3-alkylthiophene)s leads to an enhancement in motion of the thiophene rings. To ascertain the effect of dynamics on charge transport, we have developed a simple model to describe the roles of longitudinal and transverse modes of the intermolecular spacing between molecules on intrinsic electron mobilities. We demonstrate that the intrinsic mobility of soft materials appears thermally-activated by assuming fluctuations in a harmonic potential and an exponential decay in the charge transfer rate with intermolecular distance. For example, for poly(3-hexylthiophene), we can extract the characteristic decay as a function of separation distance from Density Functional Theory calculations and the extent of fluctuations from Molecular Dynamics simulations to predict the temperature dependence of the charge mobility. We find that the temperature dependence appears Arrhenius with activation energy of approximately 50 meV for a wide temperature range, in good agreement with experiments. This model suggests that fluctuations in the lattice spacing of soft materials lead to a significant intrinsic dependence of electron transport on temperature, regardless of the presence of band-tail states or traps.

  5. Electron transport in coupled double quantum wells and wires

    SciTech Connect

    Harff, N.E.; Simmons, J.A.; Lyo, S.K.

    1997-04-01

    Due to inter-quantum well tunneling, coupled double quantum wells (DQWs) contain an extra degree of electronic freedom in the growth direction, giving rise to new transport phenomena not found in single electron layers. This report describes work done on coupled DQWs subject to inplane magnetic fields B{sub {parallel}}, and is based on the lead author`s doctoral thesis, successfully defended at Oregon State University on March 4, 1997. First, the conductance of closely coupled DQWs in B{sub {parallel}} is studied. B{sub {parallel}}-induced distortions in the dispersion, the density of states, and the Fermi surface are described both theoretically and experimentally, with particular attention paid to the dispersion anticrossing and resulting partial energy gap. Measurements of giant distortions in the effective mass are found to agree with theoretical calculations. Second, the Landau level spectra of coupled DQWs in tilted magnetic fields is studied. The magnetoresistance oscillations show complex beating as Landau levels from the two Fermi surface components cross the Fermi level. A third set of oscillations resulting from magnetic breakdown is observed. A semiclassical calculation of the Landau level spectra is then performed, and shown to agree exceptionally well with the data. Finally, quantum wires and quantum point contacts formed in DQW structures are investigated. Anticrossings of the one-dimensional DQW dispersion curves are predicted to have interesting transport effects in these devices. Difficulties in sample fabrication have to date prevented experimental verification. However, recently developed techniques to overcome these difficulties are described.

  6. Simulations of Electron Transport in Laser Hot Spots

    SciTech Connect

    S. Brunner; E. Valeo

    2001-08-30

    Simulations of electron transport are carried out by solving the Fokker-Planck equation in the diffusive approximation. The system of a single laser hot spot, with open boundary conditions, is systematically studied by performing a scan over a wide range of the two relevant parameters: (1) Ratio of the stopping length over the width of the hot spot. (2) Relative importance of the heating through inverse Bremsstrahlung compared to the thermalization through self-collisions. As for uniform illumination [J.P. Matte et al., Plasma Phys. Controlled Fusion 30 (1988) 1665], the bulk of the velocity distribution functions (VDFs) present a super-Gaussian dependence. However, as a result of spatial transport, the tails are observed to be well represented by a Maxwellian. A similar dependence of the distributions is also found for multiple hot spot systems. For its relevance with respect to stimulated Raman scattering, the linear Landau damping of the electron plasma wave is estimated for such VD Fs. Finally, the nonlinear Fokker-Planck simulations of the single laser hot spot system are also compared to the results obtained with the linear non-local hydrodynamic approach [A.V. Brantov et al., Phys. Plasmas 5 (1998) 2742], thus providing a quantitative limit to the latter method: The hydrodynamic approach presents more than 10% inaccuracy in the presence of temperature variations of the order delta T/T greater than or equal to 1%, and similar levels of deformation of the Gaussian shape of the Maxwellian background.

  7. Electron Transport Materials: Synthesis, Properties and Device Performance

    SciTech Connect

    Cosimbescu, Lelia; Wang, Liang; Helm, Monte L.; Polikarpov, Evgueni; Swensen, James S.; Padmaperuma, Asanga B.

    2012-06-01

    We report the design, synthesis and characterization, thermal and photophysical properties of two silane based electron transport materials, dibenzo[b,d]thiophen-2-yltriphenylsilane (Si{phi}87) and (dibenzo[b,d]thiophen-2-yl)diphenylsilane (Si{phi}88) and their performance in blue organic light emitting devices (OLEDs). The utility of these materials in blue OLEDs with iridium (III) bis[(4,6-difluorophenyl)-pyridinato-N,C']picolinate (Firpic) as the phosphorescent emitter was demonstrated. Using the silane Si{phi}87 as the electron transport material (ETm) an EQE of 18.2% was obtained, with a power efficiency of 24.3 lm/W (5.8V at 1mA/cm{sup 2}), in a heterostructure. When Si{phi}88 is used, the EQE is 18.5% with a power efficiency of 26.0 lm/W (5.5V at 1mA/cm{sup 2}).

  8. Effect of Noise on DNA Sequencing via Transverse Electronic Transport

    PubMed Central

    Krems, Matt; Zwolak, Michael; Pershin, Yuriy V.; Di Ventra, Massimiliano

    2009-01-01

    Abstract Previous theoretical studies have shown that measuring the transverse current across DNA strands while they translocate through a nanopore or channel may provide a statistically distinguishable signature of the DNA bases, and may thus allow for rapid DNA sequencing. However, fluctuations of the environment, such as ionic and DNA motion, introduce important scattering processes that may affect the viability of this approach to sequencing. To understand this issue, we have analyzed a simple model that captures the role of this complex environment in electronic dephasing and its ability to remove charge carriers from current-carrying states. We find that these effects do not strongly influence the current distributions due to the off-resonant nature of tunneling through the nucleotides—a result we expect to be a common feature of transport in molecular junctions. In particular, only large scattering strengths, as compared to the energetic gap between the molecular states and the Fermi level, significantly alter the form of the current distributions. Since this gap itself is quite large, the current distributions remain protected from this type of noise, further supporting the possibility of using transverse electronic transport measurements for DNA sequencing. PMID:19804730

  9. Heat transport in active harmonic chains

    SciTech Connect

    Zheng, Mei C.; Ellis, Fred M.; Kottos, Tsampikos; Fleischmann, Ragnar; Geisel, Theo; Prosen, Tomaz

    2011-08-15

    We show that a harmonic lattice model with amplifying and attenuating elements, when coupled to two thermal baths, exhibits unique heat transport properties. Some of these novel features include anomalous nonequilibrium steady-state heat currents, negative differential thermal conductance, as well as nonreciprocal heat transport. We find that when these elements are arranged in a PT-symmetric manner, the domain of existence of the nonequilibrium steady state is maximized. We propose an electronic experimental setup based on resistive-inductive-capacitive (RLC) transmission lines, where our predictions can be tested.

  10. Computing Rydberg Electron Transport Rates via Classical Periodic Orbits

    NASA Astrophysics Data System (ADS)

    Sattari, Sulimon; Mitchell, Kevin

    2016-05-01

    Electron transport properties of chaotic atomic systems may be computable from classical periodic orbits. This technique allows for replacing a Monte Carlo simulation launching millions of orbits with a sum over tens or hundreds of properly chosen periodic orbits. A firm grasp of the structure of the periodic orbits is required to obtain accurate transport rates. We apply a technique called homotopic lobe dynamics (HLD) to understand the structure of periodic orbits to compute the ionization rate of a hydrogen atom in strong parallel electric and magnetic fields. HLD uses information encoded in the intersections of stable and unstable manifolds of a few orbits to compute all relevant periodic orbits in the system. The ionization rate computed from periodic orbits using HLD converges exponentially to the true value as a function of the highest period used. We then use periodic orbit continuation to accurately compute the ionization rate when the field strengths are varied. The ability to use periodic orbits in a mixed phase space could allow for studying transport in even more complex few body systems.

  11. Stoichiometry-Control of Electronic Transport at Complex Oxide Interface

    NASA Astrophysics Data System (ADS)

    Xu, Peng; Jalan, Bharat

    2014-03-01

    Employing the hybrid molecular beam epitaxy approach to grow NdTiO3/SrTiO3 heterostructures - a polar/nonpolar system sharing many similarities with LaAlO3/SrTiO3 with an added functionality of NdTiO3 being an antiferromagnetic Mott insulator- we will present a detailed film growth and transport study as a function of cation stoichiometry in NdTiO3. Irrespective of the cation stoichiometry (measured by high resolution x-ray diffraction and x-ray photoelectron spectroscopy), films grew in an atomic layer-by-layer fashion as evidenced by the reflection high-energy electron diffraction intensity oscillations, and films showed a temperature dependent metal-to-insulator (M-I) type behavior. Remarkably, TMI was found to increase irrespective of whether films were Nd- or Ti-rich. Furthermore, hall measurement of a 3.5 nm NdTiO3 film grown on 3 nm SrTiO3 layer on LSAT substrate revealed n type carrier density, 3 x 1014 cm-2 for stoichiometric samples, which would be consistent with the interface conduction due to an interfacial polar discontinuity effect. Using detailed temperature dependent magneto-transport measurements, we will present a comprehensive study of correlation between film stoichiometry, interface conduction, and transport mechanisms.

  12. Physiological Functions of Cyclic Electron Transport Around Photosystem I in Sustaining Photosynthesis and Plant Growth.

    PubMed

    Yamori, Wataru; Shikanai, Toshiharu

    2016-04-29

    The light reactions in photosynthesis drive both linear and cyclic electron transport around photosystem I (PSI). Linear electron transport generates both ATP and NADPH, whereas PSI cyclic electron transport produces ATP without producing NADPH. PSI cyclic electron transport is thought to be essential for balancing the ATP/NADPH production ratio and for protecting both photosystems from damage caused by stromal overreduction. Two distinct pathways of cyclic electron transport have been proposed in angiosperms: a major pathway that depends on the PROTON GRADIENT REGULATION 5 (PGR5) and PGR5-LIKE PHOTOSYNTHETIC PHENOTYPE 1 (PGRL1) proteins, which are the target site of antimycin A, and a minor pathway mediated by the chloroplast NADH dehydrogenase-like (NDH) complex. Recently, the regulation of PSI cyclic electron transport has been recognized as essential for photosynthesis and plant growth. In this review, we summarize the possible functions and importance of the two pathways of PSI cyclic electron transport. PMID:26927905

  13. Electron transport in the solar wind -results from numerical simulations

    NASA Astrophysics Data System (ADS)

    Smith, Håkan; Marsch, Eckart; Helander, Per

    A conventional fluid approach is in general insufficient for a correct description of electron trans-port in weakly collisional plasmas such as the solar wind. The classical Spitzer-Hürm theory is a not valid when the Knudsen number (the mean free path divided by the length scale of tem-perature variation) is greater than ˜ 10-2 . Despite this, the heat transport from Spitzer-Hürm a theory is widely used in situations with relatively long mean free paths. For realistic Knud-sen numbers in the solar wind, the electron distribution function develops suprathermal tails, and the departure from a local Maxwellian can be significant at the energies which contribute the most to the heat flux moment. To accurately model heat transport a kinetic approach is therefore more adequate. Different techniques have been used previously, e.g. particle sim-ulations [Landi, 2003], spectral methods [Pierrard, 2001], the so-called 16 moment method [Lie-Svendsen, 2001], and approximation by kappa functions [Dorelli, 2003]. In the present study we solve the Fokker-Planck equation for electrons in one spatial dimension and two velocity dimensions. The distribution function is expanded in Laguerre polynomials in energy, and a finite difference scheme is used to solve the equation in the spatial dimension and the velocity pitch angle. The ion temperature and density profiles are assumed to be known, but the electric field is calculated self-consistently to guarantee quasi-neutrality. The kinetic equation is of a two-way diffusion type, for which the distribution of particles entering the computational domain in both ends of the spatial dimension must be specified, leaving the outgoing distributions to be calculated. The long mean free path of the suprathermal electrons has the effect that the details of the boundary conditions play an important role in determining the particle and heat fluxes as well as the electric potential drop across the domain. Dorelli, J. C., and J. D. Scudder, J. D

  14. Electron beam transport for the LBL IR-FEL. [Infrared free-electron laser

    SciTech Connect

    Staples, J.; Edighoffer, J.; Kim, Kwang-Je.

    1992-07-01

    The infrared flee-electron laser (IR-FEL) proposed by LBL as part of the Combustion Dynamics Research Laboratory (CDRL) consists of a multiple-pass accelerator with superconducting cavities supplying a 55 MeV 12 mA beam to an undulator within a 24-meter optical cavity. Future options include deceleration through the same cavities for energy recovery and reducing the power in the beam dump. The electron transport system from the injector through the cavities and undulator must satisfy conditions of high order achromaticity, isochronicity, unity first-order transport matrix around the recirculation loop, variable betatron match into the undulator, ease of operation and economical implementation. This paper presents a workable solution that satisfies these requirements.

  15. First principles study on the electronic transport properties of C{sub 60} and B{sub 80} molecular bridges

    SciTech Connect

    Zheng, X. H. Hao, H.; Lan, J.; Wang, X. L.; Shi, X. Q.; Zeng, Z.

    2014-08-21

    The electronic transport properties of molecular bridges constructed by C{sub 60} and B{sub 80} molecules which have the same symmetry are investigated by first principles calculations combined with a non-equilibrium Green's function technique. It is found that, like C{sub 60}, monomer B{sub 80} is a good conductor arising from the charge transfer from the leads to the molecule, while the dimer (B{sub 80}){sub 2} and (C{sub 60}){sub 2} are both insulators due to the potential barrier formed at the molecule-molecule interface. Our further study shows that, although both the homogeneous dimer (B{sub 80}){sub 2} and (C{sub 60}){sub 2} display poor conductivity, the heterogeneous dimer B{sub 80}C{sub 60} shows a very high conductance as a result from the decreased HOMO-LUMO gap and the excess charge redistribution. Finally, we find that the conductivity of both (B{sub 80}){sub 2} and (C{sub 60}){sub 2} can be significantly improved by electron doping, for example, by doping C in (B{sub 80}){sub 2} and doping N in (C{sub 60}){sub 2}.

  16. Spin-dependent electron transport in nanoscale samples

    NASA Astrophysics Data System (ADS)

    Wei, Yaguang

    In this thesis, we describe the research in which we use metallic nanoparticles to explore spin-dependent electron transport at nanometer scale. Nanoscale samples were fabricated by using a state of the art electron beam lithography and shadow evaporation technique. We have investigated spin relaxation and decoherence in metallic grains as a function of bias voltage and magnetic field at low temperatures (down to ˜30mK). At low temperatures, the discrete energy levels within a metallic nanoparticle provides a new means to study the physics of the spin-polarized electron tunneling. We describe measurements of spin-polarized tunneling via discrete energy levels of single Aluminum grain. Spin polarized current saturates quickly as a function of bias voltage, which demonstrates that the ground state and the lowest excited states carry spin polarized current. The ratio of electron-spin relaxation time (T1) to the electron-phonon relaxation rate is in quantitative agreement with the Elliot-Yafet scaling, an evidence that spin-relaxation in Al grains is driven by the spin-orbit interaction. The spin-relaxation time of the low-lying excited states is T1 ≈ 0.7 mus and 0.1 mus in two samples, showing that electron spin in a metallic grain could be a potential candidate for quantum information research. We also present measurements of mesoscopic resistance fluctuations in cobalt nanoparticles at low temperature and study how the fluctuations with bias voltage, bias fingerprints, respond to magnetization-reversal processes. Bias fingerprints rearrange when domains are nucleated or annihilated. The domain wall causes an electron wave function-phase shift of ˜5 pi. The phase shift is not caused by the Aharonov-Bohm effect; we explain how it arises from the mistracking effect, where electron spins lag in orientation with respect to the moments inside the domain wall. The dephasing length at low temperatures is only 30 nm, which is attributed to the large magnetocrystalline

  17. Random paths and current fluctuations in nonequilibrium statistical mechanics

    SciTech Connect

    Gaspard, Pierre

    2014-07-15

    An overview is given of recent advances in nonequilibrium statistical mechanics about the statistics of random paths and current fluctuations. Although statistics is carried out in space for equilibrium statistical mechanics, statistics is considered in time or spacetime for nonequilibrium systems. In this approach, relationships have been established between nonequilibrium properties such as the transport coefficients, the thermodynamic entropy production, or the affinities, and quantities characterizing the microscopic Hamiltonian dynamics and the chaos or fluctuations it may generate. This overview presents results for classical systems in the escape-rate formalism, stochastic processes, and open quantum systems.

  18. Nanogap structures: combining enhanced Raman spectroscopy and electronic transport.

    PubMed

    Natelson, Douglas; Li, Yajing; Herzog, Joseph B

    2013-04-21

    Surface-enhanced Raman spectroscopy (SERS) is an experimental tool for accessing vibrational and chemical information, down to the single molecule level. SERS typically relies on plasmon excitations in metal nanostructures to concentrate the incident radiation and to provide an enhanced photon density of states to couple emitted radiation to the far field. Many common SERS platforms involve metal nanoparticles to generate the required electromagnetic enhancements. Here we concentrate on an alternative approach, in which the relevant plasmon excitations are supported at a truly nanoscale gap between extended electrodes, rather than discrete subwavelength nanoparticles. The ability to fabricate precise gaps on demand, and in some cases to tune the gap size in situ, combined with the additional capability of simultaneous electronic transport measurements of the nanogap, provides access to information not previously available in standard SERS. We summarize the rich plasmonic physics at work in these extended systems and highlight the recent state of the art including tip-enhanced Raman spectroscopy (TERS) and the application of mechanical break junctions and electromigrated junctions. We describe in detail how we have performed in situ gap-enhanced Raman measurements of molecular-scale junctions while simultaneously subjecting these structures to electronic transport. These extended electrode structures allow us to study the pumping of vibrational modes by the flow of tunneling electrons, as well as the shifting of vibrational energies due to the applied bias. These experiments extend SERS into a tool for examining fundamental processes of dissipation, and provide insight into the mechanisms behind SERS spectral diffusion. We conclude with a brief discussion of future directions. PMID:23385304

  19. Effect of runaway electrons on transport in Fast Ignition targets

    NASA Astrophysics Data System (ADS)

    Tabak, Max; Kruer, William; Langdon, A. Bruce; Lasinski, Barbara; Town, Richard; Welch, Dale

    2002-11-01

    A crucial issue for the viability of the fast ignition approach [1] to inertial fusion energy is the transport of the ignitor pulse energy from the critical surface to the high-density compressed fuel. For example, the required ignitor beam energy depends on the cross section area of the electron beam. Experiments of the interaction of short-pulse high intensity lasers with surrogate solid-density thin targets have shown, a fairly well collimated beam [2]. We report on LSP calculations of these experiments. The LSP code [3] uses a direct implicit particle-in-cell algorithm in 3 dimensions to solve for the beam particles. The background particles are treated as fluid particles. The behavior of the return current is essential in controlling the background plasma heating as well as the beam propagation. Previous calculations have used the collisional resistivity of a fluid bath for the return current. We estimate the effects of runaway electrons on the electron transport. In addition we make estimates of the effects of various microinstabilities on the effective collisionality. Analytic estimates and preliminary LSP calculations will be shown. The implications for fast ignition will be discussed. [1] M. Tabak, et al, Phys. Plasmas 1, 1626 (1994). [2] J. A. Koch, et al, Phys. Rev. E 65, 016410-1 (2001). [3] D. R. Welch, D. V. Rose, B. V. Oliver, and R. E. Clark, Nucl. Inst. Meth. Phys. Res. A 242, 134 (2001). *This work was performed under the auspices of the U.S. Department of Energy by University of California Lawrence Livermore National Laboratory under contract No. W-7405-Eng-48.

  20. Electronic structure and quantum transport properties of metallic and semiconducting nanowires

    NASA Astrophysics Data System (ADS)

    Simbeck, Adam J.

    The future of the semiconductor industry hinges upon new developments to combat the scaling issues that currently afflict two main chip components: transistors and interconnects. For transistors this means investigating suitable materials to replace silicon for both the insulating gate and the semiconducting channel in order to maintain device performance with decreasing size. For interconnects this equates to overcoming the challenges associated with copper when the wire dimensions approach the confinement limit, as well as continuing to develop low-k dielectric materials that can assure minimal cross-talk between lines. In addition, such challenges make it increasingly clear that device design must move from a top-down to a bottom-up approach in which the desired electronic characteristics are tailored from first-principles. It is with such fundamental hurdles in mind that ab initio calculations on the electronic and quantum transport properties of nanoscale metallic and semiconducting wires have been performed. More specifically, this study seeks to elaborate on the role played by confinement, contacts, dielectric environment, edge decoration, and defects in altering the electronic and transport characteristics of such systems. As experiments continue to achieve better control over the synthesis and design of nanowires, these results are expected to become increasingly more important for not only the interpretation of electronic and transport trends, but also in engineering the electronic structure of nanowires for the needs of the devices of the future. For the metallic atomic wires, the quantum transport properties are first investigated by considering finite, single-atom chains of aluminum, copper, gold, and silver sandwiched between gold contacts. Non-equilibrium Green's function based transport calculations reveal that even in the presence of the contact the conductivity of atomic-scale aluminum is greater than that of the other metals considered. This is