Strain induced modulation to the magnetism of antisite defects doped monolayer MoS2

In consideration of importance of inducing and manipulating the magnetism in two-dimensional materials for their applications in low-dimensional spintronic devices, the influences of strain on the electronic structure and magnetic properties of two types of the observed antisite defects, where a Mo atom substituting a S2 column (MoS2) and a S2 column substituting a Mo atom (S2Mo), doped monolayer MoS2 are investigated using first-principles calculations. It is shown that unstrained S2Mo and MoS2 doped monolayer MoS2 systems are nonmagnetic. Interestingly, 8% tensile strain leads to a strain-induced transition in the local geometry at S2Mo and MoS2, respectively, and the atomic structure of S2Mo and MoS2 doped monolayer MoS2 under 8% strain are stable. Correspondingly, not only some bonds between the substitutional atom and its nearest-neighbor atom are broken or weaken, but also some bonds around the defects are weaken, thus inducing the magnetism in S2Mo and MoS2 doped monolayer MoS2. Furthermore the magnetic coupling between two MoS2 under 8% strain is long-range ferromagnetic, whereas the coupling between two S2Mo under 8% strain is weak.