Cu, Ag, Au掺杂磷烯的第一性原理研究

First-principles study on properties of singlr-layer phosphorene with doping copper, silver and gold

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, 一条施主能级和受主能级, 杂质能级的出现增加了体系的导电能力.

Abstract:

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.