First-Principles Investigation On The Properties Of Grahene Nanoribbons And Graphdiyne

Carbon-based materials, as have many special physical properties and greatpotential of applications, are now becoming the popular field of research. Band is thebasic property of materials by which many properties of materials can be obtained.This article focuses on the properties of carbon-based material, mainly on the bandproperty and electronic density of states (DOS) of graphene nanoribbons (GNRs) andgraphdiyne, using molecular simulation. Chapter 2 introduces the density functionaltheory based on the first principle, which is the theoretical basis of this paper.Chapter 3 mainly focuses on GNRs, modeling GNRs of different styles vary fromgeometry and boundary shape, and then get the result of numerical calculation, drawsome conclusions on band and DOS properties from the result and identify thefactors that affect the properties by comparing. In chapter 4, firstly graphdiyne isintroduced and then get its band from numerical calculation, after that, models ofgraphdiyne nanoribbons and graphdiyne nanoribbons with defects are also createdand get the band and DOS properties, comparing the properties of differentgraphdiyne nanoribbons and find some regulations of them. At last, a summary of thework done above is made and get some conclusions, some suggestion is also givenfor future work.