Magnetic properties of first-row element-doped ZnS semiconductors : a density functional theory investigation

Based on first-principles calculations, we have investigated the magnetic properties of the first-row element-doped ZnS semiconductors. Calculations reveal that Be, B, and C dopants can induce magnetic, while N cannot lead to spin polarization in ZnS. A possible explanation was rationalized from the elements’ electronegativity and interaction between dopant atoms and host atoms. The total magnetic moments are 2.00, 3.16, and 2.38 μB per 2 x 2 x 2 supercell for Be, B, and C doping, respectively, and ferromagnetic coupling is generally observed in these cases. The ferromagnetism of Be-, B-, and C-doped ZnS can be explained by hole-mediated s-p or p-p interactions’ coupling mechanisms. However, the clustering effect was found to be in Be-, B-, and C-doped ZnS but the degree is more obvious in the former two cases than in latter case. Analysis revealed that C-doped ZnS displays better potential ferromagnetic behavior than Be- and B-doped ZnS due to its half-metallic characteristic.