Tuning magnetism of monolayer MoS2 by doping vacancy and applying strain

In view of important role of inducing and manipulating the magnetism in two-dimensional materials for the development of low-dimensional spintronic devices, the influences of strain on electronic structure and magnetic properties of commonly observed vacancies doped monolayer MoS2 are investigated using first-principles calculations. It is shown that unstrained VS, VS2, and VMoS3 doped monolayer MoS2 systems are nonmagnetic, while the ground state of unstrained VMoS6 doped system is magnetic and the magnetic moment is contributed mainly by six Mo atoms around VMoS6. In particular, tensile strain can induce magnetic moments in VS, VS2, and VMoS3 doped monolayer MoS2 due to the breaking of Mo–Mo metallic bonds around the vacancies, while the magnetization induced by VMoS6 can be effectively manipulated by equibiaxial strain due to the change of Mo–Mo metallic bonds around VMoS6 under strains.