Na、 Be、 Mg掺杂单层MoS2的第一性原理研究

First-principles study of monolayer MoS2 with Na, Be and Mg doping

本文基于第一性原理研究了Na、Be、Mg掺杂单层MoS2的稳定性、能带结构、态密度以及电荷分布.得到Be掺杂单层MoS2体系在实验上较容易实现,在三者掺杂体系中稳定性最强.与此同时,掺杂体系的带隙值都降低,有利于电子的跃迁,增强了导电性能;掺杂原子打破了原体系的平衡关系,导致周边S原子p轨道上的多余的电子会与近邻Mo原子d轨道上的电子产生相互作用;平衡的打破,也导致了杂质原子周围存在着电荷聚集和损失的现象.

In this paper,the stability,band structure,density of States and charge distribution of Na Be and Mg doped single-layer MoS2 are studied by first principles method.It is found that the Be doped monolayer MoS2 system is easier to implement in experiments,and the stability is strongest in the three doped systems.Meanwhile,the band gap values of the doped systems were decreased,which is conducive to the electron transition and enhance the conductivity.The doping atoms break the electron balance of the original system,the neighboring S atoms of the doped atoms p orbit electrons interact with the electrons in the d orbit of the nearest Mo atoms.The breaking of equilibrium also leads to the phenomenon of charge aggregation and loss around impurity atoms.