非金属掺杂对磷烯几何与电子结构的影响

On Effect of Non-metallic Doping on Geometry and Electronic Structure of Phosphene

研究了B,C,N,O和F在P位掺杂磷烯的几何结构变化、稳定性差异、能带结构和态密度.发现:B,C和N掺杂磷烯时,与近邻磷原子的键长都呈现出缩短的现象;O和F掺杂磷烯时,与一个近邻磷原子的键长呈现出增长的现象,增长率达到45%以上.B,C,N,O和F掺杂磷烯体系都有较好的稳定性.同时,磷烯的能带结构可以通过掺杂B,C,N,O和F等进行调控,而杂质能级的出现有利于磷烯体系电子导电性能的增强.C,N,O和F掺杂体系的态密度在费米能级处出现1个峰值,表明体系电学性能的增强.

In this paper,we have studied on the geometry,stability,band structure and density of states of boron,carbon,nitrogen,oxygenand fluorinedoped phosphonene.When boron,carbon and nitrogen doped phosphines,the bond lengths of the nearest phosphorus atoms were shortened;however,when oxygenand fluorine doped phosphines,the bond length with a neighbor phosphorus atom increased,and the growth rate reached more than 45%.From the analysis of impurity substitution energy,it is found that all doped phosphene systems have good stability.At the same time,the band structure of phosphene can be controlled by doping boron,carbon,nitrogen,oxygenand fluorine,and the presence of impurity levels is beneficial to the enhancement of electronic conductivity of phosphene systems.The density of states of carbon,nitrogen,oxygenand fluorine doped systems shows a peak at Fermi,which indicates that the electrical properties of the system are enhanced.