First principle study on electronic structure and optical phonon properties of 2H-MoS2

Abstract

The electronic structure and optical and lattice dynamic properties of 2H-MoS2 crystal were calculated with the first principle theory. The results show that the conduction bands and valence bands are mainly composed of states about Mo 4d and S 3p as indicated by the band structure; also they have a strong orbital hybridization. The imaginary parts of dielectric function are explained based on electronic band structure. At 250K, the corresponding Debye temperature of 2H-MoS2 should be 570. The phonon frequencies at the center of Brillouin zone are in good agreement with Raman and infrared experimental data.