Electronic and magnetic properties of MoS2 monolayers with antisite defects

Abstract The electronic and magnetic characteristics of MoS 2 monolayers with antisite defects were investigated based on the density functional theory. For antisite defects, we refer to a single Mo atom substituting one S atom (Mo S ) and one Mo atom substituting two S atoms (Mo S2 ). The mid-gap states were induced by antisite defects in the band structures of the MoS 2 monolayer. The total magnetic moment of 2 μ B was obtained in Mo S and Mo S2 systems. Adsorption of 3 d transition metal (TM) atoms onto Mo S and Mo S2 monolayers was also investigated. Stable geometrical structures, adsorption energies, charge transfer, and magnetism were assessed. Large adsorption energies were acquired from these systems, except for those containing Zn atoms. Bader charge analysis revealed charge transfer from 3 d TM atoms to the substrate, achieving the n -doping in Mo S and Mo S2 systems. Adsorption of 3 d TM atoms dramatically influenced magnetism of these systems. Our results highlight the potential of these systems for TM-adsorbed MoS 2 utilization in the future.