红外与毫米波学报2018，Vol.37Issue(1)：25-29,5.DOI:10.11972/j.issn.1001-9014.2018.01.006
第一性原理计算硼和氮原子对石墨烯光电性能的调制
The photoelectric property of graphene modified by boron and nitrogen atoms from density functional theory calculation
摘要
Abstract
Carbon (C) atoms can be replaced by other atoms in specifically designed spots to regulate the properties of graphene.This is established by introducing impurities such as B and N into graphene.The band gap can be opened while the Dirac cone shifts above or below the Fermi level.This behavior is the same as p-type or n-type doping in semiconductors.Electronic states are observed at the Fermi level,and the charges are transferred from the impurities to C or vice versa.The static dielectric function ε1 (0) increases greatly,a new absorption peak appears in the low-energy region corresponding to visible light and the following energy.The decrease in plasma excitation due to the B or N doping results in a reduction of the number of peaks in the electron energy loss function.Only one obvious peak is observed at the same position as that of the highest peal of pristine graphene.The height of this peak increases significantly.关键词
石墨烯/掺杂/第一性原理/电子性能/光学性能Key words
graphene/doping/the first principles study/electronic properties/optical properties分类
数理科学引用本文复制引用
李佳斌,刘红侠,吴磊..第一性原理计算硼和氮原子对石墨烯光电性能的调制[J].红外与毫米波学报,2018,37(1):25-29,5.基金项目
Supported by the National Natural Science Foundation of China (61376099),the Foundation for Fundamental Research of China (JSZL2016110B003) and the Major Fundamental Research Program of Shaanxi (2017ZDJC-26) （61376099）
