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

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. (authors)