A fast model based on muffin-tin approximation to study charge transfer effects in time-dependent quantum transport simulations: doped Si-SiO2 quantum-dot systems

Abstract

In order to quickly study quantum devices in transient problems, this work demonstrates an analytical algorithm to solve the Hartree potential associated with charge fluctuations in the time-dependent non-equilibrium green function (TDNEGF) method. We implement the calculations in the heterojunction system of gold metals and silicon quantum dots for applications of photoelectric semiconductors in the future. Numerical results for the transient solutions are shown to be valid by comparing with the steady solutions calculated by the standard time-independent density functional method.