Reflectivity and refractivity index enhancement in H doped ZnS graphene sheet: A first-principles study

In this research, with first principle calculations using density functional theory (DFT), by use of Wien2k code with the generalized gradient approximation (GGA), the H doping effects on electronic and optical properties of ZnS graphene sheet have been investigated. For this purpose, the structure of ZnS graphene produced and optimized, electronic and optical properties including the electron density of states (DOS), Band Structure, dielectric function, the energy loss spectra, the index of refraction, reflection and absorption in the pristine and in the presence of H impurities on the mentioned properties have been studied. It is shown that the electronic and optical properties significantly affected by the arrival of the impurities with different percentages. According to the results H impurity in the structure of ZnS lead to metallic properties in this semiconductor material. Also, 11% concentration cause a red-shift in the absorption followed by enhancement of refractive index and it could be counted among high refractive index compounds.