Extended dissipaton-equation-of-motion approach to study the electronic migration in adatom-graphene composite

Abstract

Graphene has garnered significant attention due to its unique properties. Among its many intriguing characteristics, the tuning effects induced by adsorbed atoms (adatoms) provide immense potential for the design of graphene-based electronic devices. This work explores the electronic migration in the adatom-graphene composite, using the extended dissipaton-equation-of-motion (DEOM) approach. As an exact dynamics theory for open quantum systems embedded in environments composed of non-interacting electrons, the extended DEOM is capable of handling both linear and quadratic environmental couplings (a certain non-Gaussian effect) which account for the interactions between the adatom and the graphene substrate. We demonstrate and analyze the adatom-graphene correlated properties and the tuning effects by simulating the adatom spectral functions with varied Coulomb repulsion strengths. This work offers not only advanced theoretical methods but also new insights into the theoretical investigation of complex functional materials such as graphene-based electronic devices.