二硫化钼（MoS2）作为过渡金属硫族化合物（TMDS）材料其中的一种，因其优良的性质，以及在光电器件中潜在的应用，成为了近些年来的研究热点。本文主要研究单层、双层以及双层转角60° MoS2的电子结构。使用基于密度泛函理论第一性原理计算方法的Quantum-ESPRESSO计算软件和搭建模型的VESTA软件，计算并分析了MoS2材料的电子结构，给出了MoS2的能带结构、态密度、电荷密度。能带结构结果表明，单层MoS2是具有直接带隙的材料，禁带宽度为1.8161eV，双层无转角和转角60°的MoS2 是间接带隙，禁带宽度分别为1.6382eV、1.3949eV，说明当MoS2 层数减少时，禁带宽度会逐渐增加，当层数变为单层时，体系会从间接带隙转变为直接带隙。态密度结果表明MoS2 是半导体材料，MoS2 适合用于做特定频率范围的光电子器件。电荷密度和差分电荷密度结果表明，MoS2 中是Mo原子与S原子成键，电子从Mo原子上转移到S原子上。

Molybdenum disulfide(MoS2 ) as one of the transition metal dichalcogenides(TMDs) materials, due to its excellent properties and potential applications in optoelectronic devices, has become a research hotspot in recent years. This article mainly studies single-layer, double-layer MoS2  and double-layer electronic structure with 60 rotation angle. We use Quantum-ESPRESSO calculation software based on the first-principle method within the framework of density functional theory and VESTA software to build the model. We calculate and analyze the electronic structure of molybdenum disulfide material. This article give the energy band structure, density of states, and charge density of molybdenum disulfide. The calculation results show that the single-layer MoS2  is a semiconductor material with an indirect bandgap which is equal to 1.8161eV. Molybdenum disulfide with no corner and angle of 60 corner in double layers is an indirect band gap, and the band gap is 1.6382eV and 1.3949eV. This shows that when the number of molybdenum disulfide’s layers decreases, the band gap will gradually increase, and when the number of layers becomes a single layer, the system will change from an indirect band gap to a direct band gap. The density of states results indicate that 2H phase molybdenum disulfide and 3R phase molybdenum disulfide are both semiconductor materials, and molybdenum disulfide is suitable for making specific frequency range optoelectronic devices. The results of charge density and differential charge density show that in molybdenum disulfide, Mo atoms bond with S atoms, and electrons transfer from Mo atoms to S atoms.