Modulation of the electronic structure and magnetism performance of V-doped monolayer MoS₂ by strain engineering

The electronic structure and magnetism properties of V-doped monolayer MoS₂ under biaxial strains were researched through the first-principle calculations. The V-doped MoS₂ is a p-type semimetal with ferromagnetism (FM) state at zero strain, of which V–MoS₂ and V atom exhibit the magnetic moment of 0.81 and 0.30 μ_Β, respectively. However, as the biaxial tensile strain is applied and increased gradually, the ground state changes from ferromagnetism (FM) to anti-ferromagnetism (AFM) and the magnetic moment simultaneously reduces. When the biaxial tensile strain is 3%, the ground state of the system turns into the AFM state. Moreover, under biaxial compressive strain, the system also changes from ferromagnetism (FM) to anti-ferromagnetism (AFM). The magnetism and stability of the FM state are weakened gradually due to the strengthened ionic characteristics of Mo–S bonds and the non-localization d orbitals of Mo and V atoms. The results provide a path to adjust the electronic states and magnetism characteristics of 2D transition metal dichalcogenides (TMDs), paving the way for application in spintronic devices.