Generalized non-equilibrium vertex correction method in coherent medium theory for quantum transport simulation of disordered nanoelectronics

Abstract

In realistic nanoelectronics, disordered impurities/defects are inevitable and play important roles in electron transport. However, due to the lack of effective quantum transport method to do disorder average, the important effects of disorders remain largely un-explored or poorly understood. Here, we report a generalized non-equilibrium vertex correction method with coherent potential approximation for the non-equilibrium quantum transport simulation of disordered nanoelectronics. In this method, the disorder average of various Green's functions are computed by a generalized coherent potential approximation. A generalized non-equilibrium vertex correction algorithm is then developed to calculate disorder average of the product of any two real time single-particle Green's functions. We obtain nine non-equilibrium vertex corrections and find they can be solved by a set of simple linear equations. As a result, the averaged non-equilibrium density matrix and various important transport properties, including averaged current, disordered induced current fluctuation and the averaged shot noise, can all be efficiently computed in a unified simple scheme. Moreover, the relationship between the non-equilibrium vertex correction method and the non-equilibrium coherent potential approximation theory is clarified, and we prove the non-equilibrium coherent potential equals the non-equilibrium vertex correction and this equivalence is guaranteed by the Keldysh's formulas. In addition, a generalized form of conditionally averaged non-equilibrium Green's function is derived to incorporate with density functional theory to enable first-principles quantum transport simulation. Our approach provides a unified, efficient and self-consistent method for simulating non-equilibrium quantum transport through disordered nanoelectronics.