硼氮掺杂对八氢萘纳米带能带结构的调控  

Regulation of Boron and Nitrogen Doping on Band Structure of Phagraphene Nanoribbon

作　　者：崔丽玲[1] 张丹 肖金 刘涛 何军[1] 范志强[2] CUI Liling;ZHANG Dan;XIAO Jin;LIU Tao;HE Jun;FAN Zhiqiang(College of Science,Hunan University of Technology,Zhuzhou Hunan 412007,China;School of Physics and Electronic Science,Changsha University of Science and Technology,Changsha 410114,China)

机构地区：[1]湖南工业大学理学院,湖南株洲412007 [2]长沙理工大学物理与电子科学学院,湖南长沙410114

出　　处：《湖南工业大学学报》2022年第4期90-96,共7页Journal of Hunan University of Technology

基　　金：湖南省教育厅科学研究基金资助项目(20C0599,18C0500,19B159);国家自然科学基金资助项目(11704113);湖南省自然科学基金资助项目(2019JJ60067)。

摘　　要：采用基于密度泛函理论的第一性原理,研究了硼原子和氮原子掺杂对八氢萘纳米带能带结构的调控作用。研究结果显示硼原子和氮原子掺杂可以有效地调控八氢萘纳米带的能带结构:单双硼氮原子掺杂可以实现对八氢萘纳米带能带的半导体化;掺杂原子的浓度对八氢萘纳米带能带结构也有影响,提高掺杂原子浓度可以获得与单原子掺杂完全不同的能带结构。Based on the first principle of density functional theory,a study has been conducted on the effect of boron and nitrogen atoms doping on the band structure of phagraphene nanoribbons (PGNRs).The research results show that doping with boron and nitrogen atoms can effectively control the band structure of phagraphene nanoribbons:single and double boron and nitrogen atom doping can realize the semiconductorization of the energy band of phagraphene nanoribbons;the concentration of doping atoms also has an effect on the band structure of phagraphene nanoribbons;meawhile an increase in the concentration of doped atoms can obtain a completely different band structure from that of a single-atom doping.

关 键 词：八氢萘纳米带 原子掺杂 第一性原理计算 能带结构 

分 类 号：O471.5[理学—半导体物理]