Cl掺杂石墨烯的第一性原理研究  

First Principle Study on Graphene Doped with Cl

作　　者：赵朝军[1] 刘金秋[1] 智春艳[1] 邱文旭[1] 韩娟[1] 

机构地区：[1]西安工业大学北方信息工程学院,西安710200

出　　处：《西安工业大学学报》2015年第8期668-671,共4页Journal of Xi’an Technological University

基　　金：西安工业大学北方信息工程学院院长基金(YZ1412)

摘　　要：为了研究掺Cl石墨烯的电学性质和光学性质,采用密度泛函理论中的第一性原理,利用Materials Studio软件建立了本征石墨烯和掺Cl石墨烯模型,通过计算数值分析,比较了掺Cl石墨烯和本征石墨烯的能带结构、总态密度、折射率和电导率以及吸收谱和反射谱.研究结果表明:掺Cl石墨烯比本征石墨烯在费米能级处的总态密度增加3.04eV,其电导率最大值比本征石墨烯电导率数值增加2.11(fs)-1.本征石墨烯掺入Cl以后,降低了石墨烯对光的吸收能力,提高了对光的反射能力.In order to study electrical properties and optical properties of graphene doped with Cl,the first principle of density functional theory is used,and the model of the intrinsic graphene and graphene doped with Cl is established using Materials Studio software.Through the analysis of numerical calculation,the band structures,density of states,the refractive index ,the conductivity and absorption and reflection spectra of graphene doped with Cl and the intrinsic graphene are compared.Results show：Total density of states of graphene doped with Cl increases 3.04 eV at Fermi level,compared with intrinsic graphene;The maximum conductivity of graphene doped with Cl increases 2.11 fs-1 ,compared with intrinsic graphene;Intrinsic graphene with Cl reduces its ability of light absorption,improves its ability of light reflection.

关 键 词：石墨烯 第一性原理 本征 杂质 

分 类 号：O472[理学—半导体物理] O483[理学—物理]