Electronic and elastic properties of MoS2

The electronic structures and elastic properties of molybdenum disulfide are studied using first-principles calculations. The energy band structure and density of state (DOS) of MoS2 at 0 GPa are calculated. The band gap energy of MoS2 versus the pressure 0–40 GPa is obtained. We find that the band gap energy decreases as the pressure increases. The geometry optimized structural parameters for lithium nitride under different pressures are listed. The parameters a, c, and E (the enthalpy) all decrease with increasing pressure. However, parameter B (the bulk modulus), S (the shear modulus) and Y (the Young’s modulus) increase with pressure. The normalized lattice constants and the elastic modulus as two functions of pressure from 0–40 GPa are obtained. All the calculated elastic constants Cij increase by different rates with increasing pressure.