Effect of structural defects on electronic and magnetic properties of pristine and Mn-doped MoS2 monolayer

• V2Mo and V1Mo+2S can induce to spin magnetic moment.
• Total magnetic moment of Mn-doped MoS2 system is increased with sulfur vacancy defects.
• Mo atoms display antiferromagnetism in Mn-doped MoS2 with sulfur vacancy defects.

We investigate electronic and magnetic properties of pristine and Mn-doped MoS2 monolayer with vacancy defects using the first-principles methods based on density functional theory. The results show that intrinsic two-Molybdenum vacancy (V2Mo) and 1Mo+2S vacancy (V1Mo+2S) can induce to total spin magnetic moment of 0.430 μB and 1.076 μB, respectively. One and two sulfurs vacancy show spin magnetic moment of 1.037 μB and 1.146 μB in Mn-doped MoS2 monolayer. Total magnetic moment can be increased with the increasing of sulfur vacancy defects in Mn-doped MoS2 monolayer. Several of the Mo atoms in the immediate vicinity of the Mn atom display antiferromagnetism in Mn-doped MoS2 with sulfur vacancy defects. This finding is important for the achievement of spin devices on MoS2 nanostructures.