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Incoherent electron-phonon scattering in octanethiols

Pecchia, Alessandro ; Carlo, Aldo Di ; Gagliardi, Alessio ; Sanna, Simone ; Frauenheim, Thomas ; Gutiérrez, Rafael
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Date of publication of this fulltext: 05 Aug 2009 13:32


Abstract

We investigate the influence of molecular vibrations on the tunneling of electrons through an octane-thiolate sandwiched between two gold contacts. The coherent and incoherent tunneling currents are computed using the non-equilibrium Green's functions formalism. Both the system Hamiltonian and the electron-phonon interaction are obtained from first-principles DFT calculations, including a ...

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