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

TL;DR

This paper introduces a rapid analytical algorithm based on muffin-tin approximation for simulating charge transfer in time-dependent quantum transport, specifically applied to doped Si-SiO2 quantum-dot systems.

Contribution

It presents a novel analytical approach to efficiently solve the Hartree potential in transient quantum transport simulations, improving computational speed.

Findings

Valid transient solutions matching steady-state results

Effective application to gold-silicon heterojunctions

Potential use in photoelectric semiconductor devices

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.