Incoherent electron-phonon scattering in octanethiols

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

doi:10.1021/nl048841h

Incoherent electron-phonon scattering in octanethiols

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

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112 Scopus citations

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.

Original language	English
Pages (from-to)	2109-2114
Number of pages	6
Journal	Nano Letters
Volume	4
Issue number	11
DOIs	https://doi.org/10.1021/nl048841h
State	Published - Nov 2004
Externally published	Yes

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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.",

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AU - Pecchia, Alessandro

AU - Carlo, Aldo Di

AU - Gagliardi, Alessio

AU - Sanna, Simone

AU - Frauenheim, Thomas

AU - Gutierrez, Rafael

PY - 2004/11

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AB - 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.

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Incoherent electron-phonon scattering in octanethiols

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