Current-conserving and gauge-invariant quantum ac transport theory in the presence of phonon

Abstract

Using the nonequilibrium Green's function (NEGF) approach, we develop a microscopic ac transport theory in the presence of electron-phonon interaction. Taking into account the self-consistent Coulomb interaction, the displacement current is included. This ensures that our theory satisfies the current-conserving and gauge-invariant conditions. Importantly, the inclusion of self-consistent Coulomb interaction naturally connects the NEGF formalism to the density functional theory (DFT). This allows us to calculate the self-consistent Hamiltonian using DFT within the NEGF framework, which paves the way for first principles ac transport calculation of nanoelectronic devices in the presence of electron-phonon interaction. It is known that the inelastic electron tunneling spectroscopy (IETS) is a powerful tool in studying the inelastic dc quantum transport in molecular devices. The basic idea of IETS is to obtain the information of vibrational spectrum of molecular devices by measuring the second derivative of the dc current with respect to the bias voltage. In the ac transport, we find that the phonon spectrum and electron-phonon coupling strength can be obtained from the second derivative of the admittance with respect to the frequency which is the working principle of the inelastic electron admittance spectroscopy (IEAS). Hence we propose to use IEAS to probe the effect of the phonon in ac transport. As an example, dynamic conductance of a quantum dot is discussed in detail and the concept of IEAS is demonstrated. © 2014 American Physical Society.