第一性原理计算硼和氮原子对石墨烯光电性能的调制
Received:June 26, 2017  Revised:September 12, 2017  点此下载全文
引用本文: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].Journal of Infrared and Millimeter Waves,2018,37(1):25~29
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Author NameAffiliationE-mail
LI Jia- Bin School of Microelectronics, Xidian University 15991730364@163.com 
LIU Hong- Xia School of Microelectronics, Xidian University  
WU Lei School of Microelectronics, Xidian University  
中文摘要: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ε1(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.
中文关键词:石墨烯  掺杂  电子性能  光学性能
 
The photoelectric property of graphene modified by boron and nitrogen atoms from density functional theory calculation
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.
keywords:graphene  doping  electronic properties  optical properties
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