红外与毫米波学报2020，Vol.39Issue(4)：401-408,8.DOI:10.11972/j.issn.1001-9014.2020.04.002
第一性原理计算金属原子对石墨烯光电性能的调制
Regulation of the photoelectric properties of graphene by metal atoms:the first principles calculation
摘要
Abstract
Based on the first principles study,this paper investigates the control of the work function and optical properties of graphene absorbed with metal atoms. The work is conducted with eight different kinds of metal that are of most reactive(Na,K,and Al)and commonly used in experiments(Ti,Ag,Ru,Au,and Pt). The results show that all the adatoms loss electrons,resulting in the Dirac cone of graphene moves toward the direction of the low energy except for the adsorption of Ti and Ru atoms. The work functions of all the adsorption structures are?lower than that of graphene. Particularly,the smaller work functions of Tiand Ru adsorption are observed due to the strong interaction between the Ti or Ru atom and graphene. Furthermore,the optical properties change greatly owing to the existence of adatoms. ?1(0)varies greatly with the different adsorption structures,the absorption in?tensity of the visible light and the infrared increased greatly.关键词
石墨烯/金属原子吸附/功函数/光学性能Key words
graphene/metal atom adsorption/work function/optical property分类
数理科学引用本文复制引用
李佳斌,王晓华,王文杰..第一性原理计算金属原子对石墨烯光电性能的调制[J].红外与毫米波学报,2020,39(4):401-408,8.基金项目
Supported by Research project of Xi′an Polytechnic University (107020492), National Natural Science Foundation of China (51905405),Natural Science Basic Research Plan in Shannxi Province of China(2019JQ-855) （107020492）
