Ab initio study of magnetism in nonmagnetic metal substituted monolayer MoS2

• Nonmagnetic metal doped MoS2 exhibit various electronic structures and magnetic properties.
• Electron and hole doping can realize a transition from ferromagnetic semiconductor to half metal.
• The magnetic properties are related to the local structure and the localization of Mo-4d orbitals.
• The spin-polarization direction is switchable depending on the doped carrier’s type.

Based on density functional theory, the electronic structures and magnetic properties have been studied in MoS2 monolayer via substitutional doping of nonmagnetic elements (IA, IIA, and IIIA elements). The magnetic moment of those doped systems origins form the interplay between the crystal-field of MoS2 matrix and localized Mo 4d states. On the whole, these doped MoS2 monolayers exhibit a half-metal→spin gapless (or narrow gap) semiconductor→ferromagnetic semiconductor transition as the dopants change from IA to IIIA groups. Electron and hole doping by a potential gate can realize a transition from ferromagnetic semiconductor to half metal. In important, the spin-polarization direction is switchable depending on the doped carrier’s type.