Incoherent electron-phonon scattering in octanethiols

Alessandro Pecchia, Aldo Di Carlo, Alessio Gagliardi, Simone Sanna, Thomas Frauenheim, Rafael Gutierrez

Publikation: Beitrag in FachzeitschriftArtikelBegutachtung

110 Zitate (Scopus)

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 microscopic treatment of the gold contacts. This method allows to study explicitly the influence of each individual vibrational mode and show a detailed analysis of the power dissipated in the molecular wire.

OriginalspracheEnglisch
Seiten (von - bis)2109-2114
Seitenumfang6
FachzeitschriftNano Letters
Jahrgang4
Ausgabenummer11
DOIs
PublikationsstatusVeröffentlicht - Nov. 2004
Extern publiziertJa

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