第一性原理计算硼和氮原子对石墨烯光电性能的调制（英文）  

The photoelectric property of graphene modified by boron and nitrogen atoms from density functional theory calculation

作　　者：李佳斌 刘红侠[1] 吴磊 

机构地区：[1]西安电子科技大学微电子学院宽禁带半导体材料和器件重点实验室,陕西西安710071

出　　处：《红外与毫米波学报》2018年第1期25-29,共5页Journal of Infrared and Millimeter Waves

基　　金：Supported by the National Natural Science Foundation of China(61376099);the Foundation for Fundamental Research of China(JSZL2016110B003);the Major Fundamental Research Program of Shaanxi(2017ZDJC-26)

摘　　要：通过设计B和N原子取代碳原子,可以实现对石墨烯性能的调制.结果显示,石墨烯的带隙被打开,狄拉克锥在费米能级上上下移动,类似于对其进行p型或n型掺杂.在费米能级处电子态存在,电荷从杂质转移到C原子上或者从碳原子转移到杂质上.静态介电函数ε_1(0)增大,在对应可见光及其以下的能量区域出现了新的吸收峰.由于B或N的掺杂,使得石墨烯中等离子体激发减少,导致了电子能量损失函数峰值的减少.只有一个明显的峰值与本征石墨烯最高峰的位置相同,但是峰值的高度显著增加.Carbon （C） atoms can be replaced by other atoms in specifically designed spots to regulate the proper- ties 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 εl （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 

分 类 号：O469[理学—凝聚态物理]