第一性原理计算硼和氮原子对石墨烯光电性能的调制
投稿时间:2017-06-26  修订日期:2017-09-12  点此下载全文
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作者单位E-mail
李佳斌 西安电子科技大学微电子学院 15991730364@163.com 
刘红侠 西安电子科技大学微电子学院  
吴磊 西安电子科技大学微电子学院  
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?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。
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 was established by introducing impurities such as B and N into graphene. The band gap opened, Dirac cone shifted above or below the Fermi level; this is the same as p-type or n-type doping. Electronic states were observed at the Fermi level, and the charges were transferred from the impurities to C or vice versa. The static dielectric function ?1(0) increased greatly, a new absorption peak appeared 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 resulted in a reduction of the number of peaks in the electron energy loss function. Only one obvious peak was observed at the same position as that of the highest peal of pristine graphene and the height of this peak increased significantly.
keywords:graphene  doping  electronic properties  optical properties
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