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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

    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.

  11. 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.

  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. 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.

  13. 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.

  14. 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.

  15. 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.

  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. 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.

  8. 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

  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. 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.

  9. 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

  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. 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.

  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. 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.

  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

    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

  6. 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.

  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. 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

  1. 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.

  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

    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.

  9. 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.

  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. 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.

  13. 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.}

  14. 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

  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. 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.

  15. 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.

  16. 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

  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. 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.

  2. 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.

  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. 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.

  13. 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

  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. 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%.

  16. 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.

  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. 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.

  19. 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

  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.