镍层间掺杂多层石墨烯的电子结构及光吸收特性研究  

First-principles study of electronic structure and optical properties of nickel-doped multilayer graphene

作　　者：王晓 黄生祥[1] 罗衡[1] 邓联文[1] 吴昊 徐运超 贺君[1] 贺龙辉 Wang Xiao;Huang Sheng-Xiang;Luo Heng;Deng Lian-Wen;Wu Hao;Xu Yun-Chao;He Jun;He Long-Hui(School of Physics and Electronics,Central South University,Changsha 410083,China;School of Physics and Electronics,Hunan Normal University,Changsha 410006,China)

机构地区：[1]中南大学物理与电子学院,长沙410083 [2]湖南师范大学物理与电子科学学院,长沙410006

出　　处：《物理学报》2019年第18期262-267,共6页Acta Physica Sinica

基　　金：国家重点研发计划(批准号:2017YFA0204600);国家自然科学基金(批准号:51802352)资助的课题~~

摘　　要：采用密度泛函理论计算分析镍原子层间掺杂对多层石墨烯电子结构和光吸收性能的影响.计算结果表明,掺杂镍原子后的石墨烯电子结构发生了改变,双层和三层石墨烯的带隙均可打开,最大带隙为0.604eV;镍原子掺杂后的石墨烯d轨道电子的态密度在费米能级处产生尖峰效应,体系等离子能量增强;介电常数虚部和消光系数均增大,吸光性能提高.相关工作对深入探讨石墨烯的光学特性具有重要参考价值.Graphene is an ideal two-dimensional crystal with the advantages of high conductivity, unique physical and chemical properties, and high specific surface area. Especially, because of its super excellent electronic properties, graphene may substitute the traditional semiconductor silicon material and carbon nanotube, thus creating a new nanoscale electronic device. In addition, multilayer graphene with ultra-wide spectral absorption characteristics and unique photoelectric properties is an ideal material for photovoltaic devices. However, the zero band gap and semi-metality of graphene both limit its application in space detectors such as the microelectronic industries and satellites. Opening and regulating the graphene band gap by physical methods has become one of the key means to further expand its applications. Research work has shown that the doping of elements can significantly change the electronic structure of graphene, thereby regulating the optical properties of graphene. In order to provide an insight into electronic properties of graphene and tune its electronic band structure and optical properties effectively, electronic and optical properties of Ni-doped multilayer graphene are studied and a number of interesting results are obtained. The calculation are carried out by the CASTEP tool in Materials Studio software based on the first-principles of ultrasoft pseudopotential of density functional theory. The models of three typical doping positions relative to carbon atoms are constructed. After structural optimization, it is obtained that “ above the center of two carbon atoms” is the most stable doping structure. By using the method of local density approximation, the band structure, density of states, dielectric constant, reflectivity and refractive index of the models are calculated. The results show that an enhanced energy band gap can be achieved after nickel-doping, and reach up to 0.604 eV. Besides, peaked phenomenon of density of states at Femi level can be observed, which is accomplished b

关 键 词：石墨烯 第一性原理计算 镍掺杂 电子结构 吸光系数 

分 类 号：TQ127.11[化学工程—无机化工]