Electronic and magnetic properties of 3d-metal trioxides superhalogen cluster-doped monolayer MoS2: A first-principles study

• TMO3 superhalogen clusters incorporated into monolayer MoS2 were investigated.
• TMO3 doped structures have much lower formation energies than TM doped structures.
• TMO3 cluster-doped MoS2 are thermodynamically favored.
• Significant charge transfers between O atoms and Mo atoms in TMO3 doped structures.
• MnO3, FeO3, CoO3, and NiO3 incorporated into monolayer MoS2 are magnetic.

Utilizing first-principle calculations, the structural, electronic, and magnetic properties of monolayer MoS2 doped with 3d transition-metal (TM) atoms and 3d-metal trioxides (TMO3) superhalogen clusters are investigated. 3d-metal TMO3 superhalogen cluster-doped monolayers MoS2 almost have negative formation energies except CoO3 and NiO3 doped monolayer MoS2, which are much lower than those of 3d TM-doped structures. 3d-metal TMO3 superhalogen clusters are more easily embedded in monolayer MoS2 than 3d-metal atoms. MnO3, FeO3, CoO3, and NiO3 incorporated into monolayer MoS2 are magnetic, and the total magnetic moments are approximately 1.0, 2.0, 3.0, and 4.0 μB per supercell, respectively. MnO3 and FeO3 incorporated into monolayer MoS2 become semiconductors, whereas CoO3 and NiO3 incorporated into monolayer MoS2 become half-metallic. Our studies demonstrate that the half-metallic ferromagnetic nature of 3d-metal TMO3 superhalogen clusters-doped monolayer MoS2 has a great potential for MoS2-based spintronic device applications.