Effects of hydrogen and nitrogen impurities on electronic, structural and optical properties of 2D ZnS graphene based

Ab initio calculations based on density functional theory (DFT) were used to investigate the structural, electronic and optical properties of ZnS graphene based (GB) with N and H atoms as ligands. These studies were conducted using the generalized gradient approximation (GGA) by means of WIEN2k package and revealed how the electronic and optical properties of GB structures of ZnS, including density of electron states, the energy band structure, the dielectric function, the energy loss function, the refractive index, the reflection and absorption rates, are modified by the effects of H and N impurities. Band structure analysis indicated that ZnS GB is a semiconductor with direct band gap (3.4 eV) in Γ direction. Furthermore, it has been found that H (ligand) and N (ligand) atoms that bond to a Zn atom cause magnetic and half-metallic behaviors, and one or two electronic states appeared in the energy gap at down spin for H and N ligands, respectively.