Nonlinear electronic transport in nanoscopic devices: nonequilibrium Green’s functions versus scattering approach

Abstract

We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the nonequilibrium Green’s function (NEGF) method. The Green’s function method allows us to expand the I-V characteristics of a given device to arbitrary powers of the applied voltages. By doing so, we are able to relate the NEGF method to the scattering approach, showing their similarities and differences and calculate the conductance coefficients to arbitrary order. We demonstrate that the electronic current given by NEGF is gauge invariant to all orders in powers of V, and discuss the requirements for gauge invariance in the standard density functional theory (DFT) implementations in molecular electronics. We also analyze the symmetries of the nonlinear conductance coefficients with respect to a magnetic field inversion and the violation of the Onsager reciprocity relations with increasing source-drain bias.