First-principles study of the magnetism of Ni-doped MoS₂ monolayer

The magnetic properties of Ni-doped monolayer MoS₂ are investigated using the density function theory. The results show that two Ni-doped systems of the nearest-neighbor configuration are ferromagnetic. The p-d hybridization between the Ni dopant and its neighboring S atoms results in the splitting of energy levels near the Fermi energy. These results suggest the p-d hybridization mechanism for the magnetism of the Ni-doped MoS₂ monolayer. The magnetic moment disappears with increasing Ni-Ni distance. Our studies predict the nearest two-Ni-doped MoS₂ monolayers to be candidates for thin dilute magnetic semiconductors. Moreover, the formation energy calculations indicate that it would be easier to incorporate Ni atoms into a S-rich MoS₂ monolayer in the experiment.