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

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