The Electronic Band Structure and Linear Optical Properties of Bilayer MoS2 and MoSe2

Abstract

We have performed first principle pseudopotential calculations of the electronic band structure and linear optical properties of bilayer MoS₂ and MoSe₂ using density functional-Hartree-Fock theory. Our results reveal that both bilayer MoS₂ and MoSe₂ are semiconductors with direct band gap. The optical spectra for both materials are similar and they show the two major excitonic transition which is a feature of M-CH₂.