Study on Physical Properties of Graphene Doping Based on First Principles

Q. Q. Sun†*, K. M. Fan‡, F. F. Zhou§, & T. Bencko††

†School of Physical Electronics, University of Electronic Science and Technology of China, Chengdu 610054, China
‡Department of Physics and Engineering Technology, Sichuan University of Arts and Science, Dazhou 635000, China
§School of Science, Huaihai Institute of Technology, Lianyungang 222005, China
††Mercy University Hospital, Cork, Ireland

ABSTRACT: Because of its unique two-dimensional structure and excellent physical and chemical properties, graphene has become a research hotspot of nanometer material science since it has been discovered. In order to have a deeper understanding of graphene’s electronic properties and thus to have an effective regulation on their electronic structure, this study analyzes several different kinds of electronic properties of little doping graphene, and gets some meaningful results. Through first principles density functional calculations this paper mainly gets the nickel atoms doping band structure (or electronic structure) and dielectric properties of double-layer and three-layer graphene. Firstly, this paper systematically reviews the research status of graphene, including the discovery and preparation, morphology, physical properties and potential applications. And on this basis, this paper selects the appropriate research method –first-principles method based on density functional theory to build a reasonable structure model for depth study on doping effect of the electronic properties of graphene, investigates its electronic band structure and charge distribution characteristics, and gives a physical mechanism.

Keywords: Graphene; First-principles method; Doping; Dielectric properties; Density functional theory.