Coupled electron-phonon transport from molecular dynamics with quantum baths

Jing Tao Lu, J. S. Wang

    Research output: Contribution to journalJournal articleResearchpeer-review

    Abstract

    Based on generalized quantum Langevin equations for the tight-binding wavefunction amplitudes and lattice displacements, electron and phonon quantum transport are obtained exactly using molecular dynamics (MD) in the ballistic regime. The electron-phonon interactions can be handled with a quasi-classical approximation. Both charge and energy transport and their interplay can be studied. We compare the MD results with those of a fully quantum mechanical nonequilibrium Green's function (NEGF) approach for the electron currents. We find a ballistic to diffusive transition of the electron conduction in one-dimensional chains as the chain length increases.
    Original languageEnglish
    JournalJournal of Physics: Condensed Matter
    Volume21
    Issue number2
    Pages (from-to)025503
    ISSN0953-8984
    DOIs
    Publication statusPublished - 2009

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