The Study Of Electronic Structure And Optical Properties Of Doped Graphene

Graphene is a honeycomb lattice of carbon atoms with new mechanical, thermodynamical, electrical, optical properties, these unique nature will make graphene has broad prospect of application.This paper briefly introduces some test plans and basical process conditions about the epitaxial growth on6H-SiC, and using X-ray photoelectron spectroscopy analyzes the graphene sample.In view of the existence of impurities can bring great influence about the nature of semiconductor, this paper focus on the first principle based on density functional theory, using the Castep module of Materials Studio software, establishing super cell models of graphene and doping graphene, calculating respectively band structure, density of states, absorption spectrum, reflection spectrum and Raman spectra of doped graphene with boron, nitrogen, silicon and aluminum. Considering the potential application in storaging energy of graphene, the paper also exploers adsorption performance to hydrogen and nitrogen of doped graphene with silicon and explores adsorption performance to hydrogen and nitrogen of doped graphene with aluminum. At last, getting some conclusions after a series of calculation.