Ab initio investigation of non-metal-doped ZnS monolayer

Structural, electronic, and magnetic properties of non-metal-doped ZnS monolayers are studied based on spin-polarized plane-wave DFT with Generalized Gradient Approximation as proposed for the solids by Perdew, Burke, and Ernzerhof (PBE-sol). Our results show that B- and C-doped ZnS monolayer showed half-metallic behavior. In contrast, N-doped ZnS monolayer showed semiconducting nature in agreement with the reported literature on other II–VI monolayer systems. The total magnetic moment in B-doped, C-doped, and N-doped ZnS monolayer is 0.99 μ Β , 1.99 μ Β , and 0.99 μ Β , respectively. These magnetic moments mainly arise from 2 p orbitals of the dopant atoms, thus exhibiting d 0 ferromagnetism. Although non-metal doping in other II–VI monolayer systems has been reported, to our knowledge this is the first report on doping of ZnS monolayer. Our findings could provide valuable foundation and reference data for future experimental work in developing ZnS monolayer-based nano-devices.