第五主族原子替位掺杂对砷烯几何结构和电子性质的影响  

Influences of the group Ⅴ atoms substitutional doping on the geometric structure and electronic properties of arsenene

作　　者：李敏 高秋元 史毅凡 胡永红 薛丽 毛彩霞 LI Min;GAO Qiuyuan;SHI Yifan;HU Yonghofig;XUE Li;MAO Caixia(School of Nuclear Technology and Chemistry & Biology,Hubei University of Science and Technology,Xianning,Hubei 437100,China;School of Electronic and Information Engineering,Hubei University of Science and Technology,Xianning,Hubei 437100,China)

机构地区：[1]湖北科技学院核技术与化学生物学院,湖北咸宁437100 [2]湖北科技学院电子与信息工程学院,湖北咸宁437100

出　　处：《华中师范大学学报（自然科学版）》2018年第6期811-815,共5页Journal of Central China Normal University：Natural Sciences

基　　金：国家自然科学基金项目(11747044);湖北省科技厅科研计划项目(2017CFB526);咸宁市科技局科学技术研究与开发项目(Xnkj-02);湖北省教育厅省级大学生创新训练项目(201610927015)

摘　　要：点缺陷不可避免存在于新型二维材料中,并往往对其物理性质有重要的影响.该文运用第一性原理计算方法,研究了第五主族原子(N、P、Sb和Bi)替位掺杂对砷烯几何结构和电子性质的影响.首先,研究发现第五主族原子替代掺杂原子在砷烯晶体中会引起明显的局部晶格形变.其次,第五主族原子掺杂会导致二维砷烯晶体能带带隙的不同程度的减小,随后根据电子态密度和差分电荷密度的计算结果对其进行了分析和解释.最后,给出了第五主族原子掺杂砷烯的STM图像,为实验科研者识别和分析砷烯缺陷提供有益的参考.研究结果将对二维砷烯纳米材料在光电器件等领域的应用提供有价值的参考和依据.Point defects are unavoidable in new type two-dimensional materials and always have significant influences on their physical properties.In this paper,the effects of group Ⅴ doping on the geometric structure and electronic properties of arsenene are studied by the First Principle calculation.Firstly,it's found that the substitutional doping of group V atom induced significant local lattice deformation in arsenene crystals.Secondly,different doping cases of group V atoms lead to different decreases of band gap.Then the above phenomenon are analyzed and elucidated according to the calculation results of the density of electronic states and charge density difference.Finally,the STM images of arsenene doped by the group V atoms are given,providing useful reference for the researchers to identify and analyze the defects of arsenic.The results of our study will provide valuable reference for the application of two-dimensional arsenic nanometer materials in optoelectronic devices and other fields.

关 键 词：几何结构 电子性质 形成能 稳定性 STM图像 第一性原理计算 

分 类 号：O482[理学—固体物理]