Tensile deformation of S adsorbed in a monolayer of ReS2 affects its electronic structure and optical properties

Abstract

Using density functional theory, the effect of biaxial tensile strain on adsorption of S in ReS2 monolayer is calculated. The study finds intrinsic ReS2 system and monolayer ReS2 adsorbed S system are affected by tensile deformation. Intrinsic ReS2 has direct band gap. As S appears, the system becomes indirect band gap. With tensile deformation amount of the intrinsic ReS2 system reaching 10%, the band gap reduces to 0.064eV. The growth rate of reflection and absorption coefficient are decreased by tensile deformation. The maximum reflection and absorption peak undergo red shift, improving the light reflection and absorption ability of adsorption system