The influence of vibronic coupling on the shape of transport characteristics in inelastic tunneling through molecules

Here, we present theoretical studies of the effect of vibronic coupling on nonlinear transport characteristics (current–voltage and conductance–voltage) in molecular electronic devices. Considered device is composed of molecular quantum dot (with discrete energy levels) weakly connected to metallic electrodes (treated within the wide-band approximation), where molecular vibrations are modeled as dispersionless phonon excitations. Non-perturbative computational scheme, used in this work, is based on the Greenʹs function theory within the framework of mapping technique (GFT–MT) which transforms the many-body electron–phonon interaction problem into a one-body multi-channel single-electron scattering problem. In particular, it is shown that quantum coherent transport of virtual polarons through the molecule can be a dominant factor justifying some well-known discrepancies between theoretical calculations and experimental results.