CAJ | 학술논문

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．
위료연구참 Cl 석묵희적전학성질화광학성질，채용밀도범함이론중적제일성원리，이용 Materials Studio 연건건립료본정석묵희화참 Cl 석묵희모형，통과계산수치분석，비교료참 Cl 석묵희화본정석묵희적능대결구、총태밀도、절사솔화전도솔이급흡수보화반사보．연구결과표명：참 Cl 석묵희비본정석묵희재비미능급처적총태밀도증가3．04 eV，기전도솔최대치비본정석묵희전도솔수치증가2．11（fs）－1．본정석묵희참입 Cl 이후，강저료석묵희대광적흡수능력，제고료대광적반사능력．
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.