First-principles Study Of Silicon Nanowires Embedded In Graphene

In this paper,the electronic properties of different kinds of silicon nanowires embedded in graphene were studied by using the first-principles calculation method based on density functional theory.The configuration of stability,band structure,density of states and difference charge density of silicon nanowires embedded structures were analyzed.The results showed that:(1)The straight line-I silicon nanowire embedded structure has a band gap,and the size of the band gap is regulated by the silicon content.(2)Armchair silicon nanowire embedded structure and straight line-II silicon nano wire embedded structure change from a semiconductor to a conductor.The paper is divided into the following chapters to discuss in detail:In Chapter 1,the development history,structure,basic properties and application prospects of graphene are introduced in detail.Chapter 2 introduces the theoretical knowledge used in this paper in detail,mainly including the first principles and density functional theory.In addition,the commonly used software packages based on the density functional theory are introduced,including Materials Studio,ATK and the software package VASP,which is mainly used in this paper.Chapter 3 introduces the parameter setting of the calculation process and the construction process of the model in detail.In chapter 4,the electronic properties of silicon nanowires embedded structures are described,including band structure,density of states,differential charge density,and partial charge density.Chapter 5 makes a summary of the work of this article.