Pecchia, Alessandro and Di Carlo, Aldo and Gagliardi, Alessio and Sanna, Simone and Frauenheim, Thomas and Gutierrez, Rafael (2004) Incoherent electron-phonon scattering in octanethiols. NANO LETTERS, 4 (11). pp. 2109-2114. ISSN 1530-6984,
Full text not available from this repository. (Request a copy)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.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | DENSITY-FUNCTIONAL THEORY; TIGHT-BINDING METHOD; MOLECULAR JUNCTIONS; LOGIC GATES; TRANSPORT; SIMULATIONS; AU(111); DEVICES; WIRES; C-60; |
| Subjects: | 500 Science > 530 Physics |
| Divisions: | Physics > Institute of Theroretical Physics |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 23 Jun 2021 08:35 |
| Last Modified: | 23 Jun 2021 08:35 |
| URI: | https://pred.uni-regensburg.de/id/eprint/37013 |
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