A quasi-classical mapping approach to vibrationally coupled electron transport in molecular junctions

2014/01/26 by Bin Li, Eli Y. Wilner, Eli. Y. Wilner +3
Chemistry · Engineering · Physics and Astronomy · #Atomic physics #Chemistry #Electron #Electron transport chain #Molecular Junctions and Nanostructures #Nanowire Synthesis and Applications #Physics #Quantum and electron transport phenomena #Quantum mechanics #cond-mat.mes-hall #cond-mat.str-el

paper · pdf · doi:10.1063/1.4867789

published as J. Chem. Phys. 140, 104110 (2014) · 8 pages, 3 figures

arxiv created 2014/01/26 · openalex publication_date 2014/03/12 · arxiv updated 2015/06/18 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06

Abstract

We develop a classical mapping approach suitable to describe vibrationally coupled charge transport in molecular junctions based on the Cartesian mapping for many-electron systems [B. Li and W. H. Miller, J. Chem. Phys. 137, 154107 (2012)]. To properly describe vibrational quantum effects in the transport characteristics, we introduce a simple transformation rewriting the Hamiltonian in terms of occupation numbers and use a binning function to facilitate quantization. The approach provides accurate results for the nonequilibrium Holstein model for a range of bias voltages, vibrational frequencies, and temperatures. It also captures the hallmarks of vibrational quantum effects apparent in step-like structure in the current-voltage characteristics at low temperatures as well as the phenomenon of Franck-Condon blockade.

Citations

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• Theory of vibrationally inelastic electron transport through molecular bridges
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