采用基于第一性原理的贋势平面波方法,对比研究未掺杂和分别掺杂非金属P、半导体Si及金属Al的单层Mo S2的电子结构和光学性质。计算结果表明:掺杂均转变为p型半导体且导带向低能方向显著偏移,带隙减小,掺P和Si由K点转变为Γ点直接带隙、掺Al形成K-Γ间接带隙半导体;通过态密度和布局分析得出:掺杂改变载流子的浓度及杂质原子与S-3p、Mo-4d形成的杂化轨道,对光学性质产生相应影响,其中掺Al对Mo S2的光学性质影响最为显著,可增大Mo S2的静态介电常数、折射率n0,降低能量损失。 The pseudopotential plane wave method based on the first principle was used to study the electronic structure and optical properties of single-layered Mo S2 undoped and doped with non-metallic P, semiconducting Si and metallic Al respectively. The calculated results show that the doping changes into a p-type semiconductor, the conduction band shifts to a low energy direction significantly, and the band gap decreases. The P and Si transitions from the K point to the Γ point direct band gap. Al-doped K-Γ indirect band Gap semiconductors. The results of density of states and layout show that the dopant changes the concentration of carriers and the hybrid orbital between impurity atoms and S-3p and Mo-4d, The optical properties of the most significant impact, can increase the static dielectric constant Mo S2, refractive index n0, reduce energy loss.