EFFECT OF STRAIN ON ELECTRONIC STRUCTURAL AND PHOTOCATALYTIC PROPERTIES OF MX2 (M=Mo, W X=S)

Abstract

Density functional theory is most popular theory to calculate the ground state properties of 2D materials. Present research work is to calculate the effect of strain on electronic structural and photocatalytic properties of MX2 monolayer. We used the first principle calculation to examine the electronic structure and photocatalytic performance of MX2 monolayers (where X = chalcogenide and M = transition metal) without strain and with (tensile, compressive strain) by using the quantum espresso package. The WS2, WSe2, MoS2 and MoSe2 have direct band gap nature in monolayers while in bulk they have an indirect band gap nature. Here all the MX2 monolayers have semiconducting behavior with direct band gap nature. These calculations are performed with the help of the pseudo potential and plane wave method. The (GGA) generalized gradient approximation and DFT-D2 method give the result in the frame work of DFT.