Effect of 3d Transition Metal Atom Intercalation Concentration on the Electronic and Magnetic Properties of Graphene/MoS2 Heterostructure: A First-Principles Study

The electronic and magnetic properties of graphene/MoS2 heterostructures intercalated with 3d transition metal (TM) atoms at different concentrations have been systematically investigated by first principles calculations. The results showed that all the studied systems are thermodynamically stable with large binding energies of about 3.72 eV–6.86 eV. Interestingly, all the TM-intercalated graphene/MoS2 heterostructures are ferromagnetic and their total magnetic moments increase with TM concentration. Furthermore, TM concentration-dependent spin polarization is obtained for the graphene layer and MoS2 layer due to the charge transfer between TM atoms and the layers. A significant band gap is opened for graphene in these TM-intercalated graphene/MoS2 heterostructures (around 0.094 eV–0.37 eV). With the TM concentration increasing, the band gap of graphene is reduced due to the enhanced spin polarization of graphene. Our study suggests a research direction for the manipulation of the properties of 2D materials through control of the intercalation concentration of TM atoms.