Electronic and magnetic properties of MoS2 monolayers with antisite defects

Abstract

The electronic and magnetic characteristics of MoS2 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 (MoS) and one Mo atom substituting two S atoms (MoS2). The mid-gap states were induced by antisite defects in the band structures of the MoS2 monolayer. The total magnetic moment of 2 μB was obtained in MoS and MoS2 systems. Adsorption of 3d transition metal (TM) atoms onto MoS and MoS2 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 3d TM atoms to the substrate, achieving the n-doping in MoS and MoS2 systems. Adsorption of 3d TM atoms dramatically influenced magnetism of these systems. Our results highlight the potential of these systems for TM-adsorbed MoS2 utilization in the future.