On the Electronic Spectra of a Molecular Bridge Under Non-Equilibrium Electric Potential Conditions

Abstract

The linear response of the electronic density of a molecular based junction under potential bias conditions to a probing polarizing perturbation is calculated to model the electronic spectra. It is shown that steady flux conditions lead to dramatic effects on the electronic spectra of the confined system. The non-equilibrium conditions enable electronic transitions that are otherwise forbidden. The implemented methodology uses the Keldysh contour formalism to express the electronic equations of motion. The related time correlation Green Functions are then solved for in the full frequency representation and at the linear response level.