摘要
本文研究了Cu、Ag、Au在P位掺杂磷烯的几何结构、稳定性、能带结构和态密度,得到以下结果:几何结构畸变率最大的是Au原子掺杂的磷烯结构,但Cu掺杂磷烯结构的稳定性强于Ag、Au掺杂的磷烯体系;磷烯的能带结构可以通过掺杂Cu、Ag、Au金属原子进行调控;磷烯掺杂体系中都出现了两条杂质能级,一条施主能级和一条受主能级,杂质能级的出现增加了体系的导电能力.
In this paper,we studied the geometries,stabilities,band structures and densities of states of copper,silver and gold doped phosphonenes.The biggest distortion of geometric structure is the structure of gold doped phosphonene,however,it is the most stable structure among three doped systems.The band structure of phosphonene can be tuned by doping copper,silver and gold metal atoms.Meanwhile,there are two impurity levels in the doped phosphonene systems,one donor level and one acceptor level,respectively.The enhancement of the conductivity of phosphonene is undeniable due to the introduction of impurity levels.
作者
伏春平
黄浩
孙凌涛
夏继宏
程正富
FU Chun-Ping;HUANG Hao;SUN Ling-Tao;XIA Ji-Hong;CHENG Zheng-Fu(Department of Physics, Chongqing University of Arts and Sciences, Yongchuan 402160, China)
出处
《四川大学学报（自然科学版）》
CAS
CSCD
北大核心
2020年第2期360-363,共4页
Journal of Sichuan University(Natural Science Edition)
基金
国家自然科学基金(21573030)
重庆市科技项目(cstc2017jcyjAX0308)
重庆市教委科技项目(KJ1601128)
重庆市高校微纳米材料工程与技术重点实验室开放课题(KF2016012)
重庆市高校新型储能器件及应用工程研究中心开放课题(KF20170106)
关键词
磷烯
掺杂
能带结构
第一性原理
Phosphorene
Doped
Band structures
First-principles
