First principles Theory for Non-linear Transport in Nano-structures

ORAL

Abstract

We apply a recent implementation of the real-time formulation of time-dependent density functional theory to investigate the transient behaviour of strong currents through graphene nano-ribbons. By mapping out the time-dependent local currents, density changes and potentials, we associate the microscopic behaviour with macroscopic observables. We attribute the non-linearity to deviations from the ground-state band-structure appearing in situations with high current densities.
We provide insights regarding computational tools for non-linear transient transport phenomena, as well as to the use of graphene in power- and microelectronics.

*O.G. acknowledges support from the Swedish Research Council (VR) Grant No. 637-2013-7303. G.K. was supported by Department of the Army, U.S. Army Research Office, through the Collaborative Research Alliance (CRA) for Multiscale Multidisciplinary Modeling of Electronic Materials (MSME). Computations where

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Presenters

  • Oscar Grånäs

    • Department of Physics and Astronomy, Uppsala University

Authors

  • Oscar Grånäs

    • Department of Physics and Astronomy, Uppsala University

  • Grigory Kolesov

    • School of Engineering and Applied Sciences, Harvard University
    • Physics, Harvard University
    • Department of Physics, Harvard University
    • School of Engineering and Applied Science, Harvard University

  • Efthimios Kaxiras

    • Department of Physics, Harvard University
    • Harvard Univ
    • Harvard University
    • Physics, Harvard University
    • School of Engineering and Applied Science, Harvard University