Influence of Group-IVA Doping on Electronic and Optical Properties of ZnS Monolayer: A First-Principles Study.

Element doping is a universal way to improve the electronic and optical properties of two-dimensional (2D) materials. Here, we investigate the influence of group-ⅣA element (C, Si, Ge, Sn, and Pb) doping on the electronic and optical properties of the ZnS monolayer with a tetragonal phase by using first-principles calculations. The results indicate that the doping atoms tend to form tetrahedral structures with neighboring S atoms. In these doped models, the formation energies are all negative, indicating that the formation processes of the doped models will release energy. The formation energy is smallest for C-doped ZnS and gradually increases with the metallicity of the doping element. The doped ZnS monolayer retains a direct band gap, with this band gap changing little in other element doping cases. Moreover, intermediate states are observed that are induced by the sp 3 hybridization from the doping atoms and S atoms. Such intermediate states expand the optical absorption range into the visible spectrum. Our findings provide an in-depth understanding of the electronic and optical properties of the ZnS monolayer and the associated doping structures, which is helpful for application in optoelectronic devices.