Cl 掺杂石墨烯的第一性原理研究
赵朝军;刘金秋;智春艳;邱文旭;韩娟
【期刊名称】《西安工业大学学报》 【年(卷),期】2015(000)008
【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3．04 eV，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
Cl 掺杂石墨烯的第一性原理研究
