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

Abstract

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 μΒ, 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.