Optical and photocatalytic property of zinc sulfide/graphene (ZnS/G) heterostructure using Density Functional Theory (DFT)

Abstract

The ZnS/G heterostructure has bring in significant interest for its promising applications in the field of photocatalysis. Utilizing the CASTEP module within the MATERIAL STUDIO software, calculations were conducted to investigate the electronic and photocatalytic properties of ZnS/G heterostructures. This study focuses on the adsorption property of zinc sulfide, independently and in hetrostructure with graphene, employing Density Functional Theory (DFT) for a comprehensive evaluation, through the utilization of the Material Studio software. ZnS exhibits potential for photocatalytic functions, yet its wide bandgap poses limitations on its efficiency. To enhance the light absorption capacity of ZnS, a monolayer of ZnS was synthesized in hetrostructure with graphene, leading to the heterostructure of ZnS and G. The computational findings indicate that the ZnS/G heterostructure displays improved adsorption properties compared to individual ZnS. The calculated parameters demonstrate a significant alignment with existing experimental data and theoretical investigations. The observed shift in the absorption coefficient towards longer wavelengths underscores the potential of ZnS/G for photocatalytic tasks. Moreover, the heightened refractive index suggests the presence of additional charges that impede light transmission. This study underscores the superior photocatalytic activity of the ZnS/G composite, emphasizing the viability of graphene-based metal sulfides in efficient photocatalytic applications.