Role of Nearly-Degenerate Vibrational Modes in Electron Transport through a Molecular Junction

Amir Eskandari-asl

doi:10.1016/j.cocom.2021.e00589

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arXiv · 2011.06138

Role of Nearly-Degenerate Vibrational Modes in Electron Transport through a Molecular Junction

Amir Eskandari-asl

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Abstract

We consider an open molecular junction in which electrons are coupled to multi-mode phonons. Using a master equation approach for equilibrated phonons, we show that nearly-degenerate phonon modes can be mapped into an effective single mode, which can result in a noticeable reduction of computational costs. As an illustration, we apply our theory to the OPV-5 molecule and show that we can obtain the consistent conductance spectra while reducing the computational time by orders of magnitude

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Amir Eskandari-asl. 2020-11-12. Role of Nearly-Degenerate Vibrational Modes in Electron Transport through a Molecular Junction. https://doi.org/10.1016/j.cocom.2021.e00589

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