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 S-2 column (Mo-S2) and a S-2 column substituting a Mo atom (S-2Mo), doped monolayer MoS2 are investigated using first-principles calculations. It is shown that unstrained S-2mo and Mo-S2 doped monolayer MoS2 systems are nonmagnetic. Interestingly, 8% tensile strain leads to a strain-induced transition in the local geometry at S-2Mo and Mo-S2, respectively, and the atomic structure of S-2Mo and Mo-S2 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 S-2Mo and Mo-S2 doped monolayer Mo-S2 Furthermore the magnetic coupling between two Mo-S2 under 8% strain is long-range ferromagnetic, whereas the coupling between two S-2Mo under 8% strain is weak. (C) 2015 Elsevier B.V. All rights reserved.