Non-equilibrium transport through molecular junctions in the quantum regime

Abstract: We consider a quantum dot, affected by a local vibrational mode and contacted to macroscopic leads, in the non-equilibrium steady-state regime. We apply a variational Lang-Firsov transformation and solve the equations of motion of the Green functions in the Kadanoff-Baym formalism up to second order in the interaction coefficients. The variational determination of the transformation parameter through minimization of the thermodynamic potential allows us to calculate the electron/polaron spectral function and conductance for adiabatic to anti-adiabatic phonon frequencies and weak to strong electron-phonon couplings. We investigate the qualitative impact of the quasi-particle renormalization on the inelastic electron tunneling spectroscopy signatures and discuss the possibility of a polaron induced negative differential conductance. In the high-voltage regime we find that the polaron level follows the lead chemical potential to enhance resonant transport.