Theoretical computational of electronic and transport properties and optical conductivity of monolayer NiS2 under mechanical strain

In this study, the first-principle calculations using Density Functional Theory are used to evaluate the mechanical, electronic and transport properties of the NiS2 monolayer structure. The obtained results show that the monolayer structure NiS2 is broken at the tensile strain of 18% in the x direction and 14% in the y direction.