Structural defects in pristine and Mn-doped monolayer WS2: A first-principles study

We investigate electronic and magnetic properties of pristine and Mn-doped monolayer WS2 with vacancy defects using the first-principles methods based on density functional theory. The results show that intrinsic three-tungsten vacancy (V3W), six-sulfur vacancy (V6S) and 1W+2S vacancy (V1W+2S) can induce to total spin magnetic moment of 0.169μB, 0.608μB and 0.981μB, respectively. One and two sulfurs vacancy show spin magnetic moment up to 1.048μB and 1.172μB in Mn-doped monolayer WS2. Sulfur vacancy defects (V1S and V2S) can induce to the increase of the total magnetic moment in Mn-doped monolayer WS2 system. Several of the W atoms in the immediate vicinity of the Mn atom display antiferromagnetic coupling to the dopant with the increase of sulfur vacancy defects. This finding indicates an immediate significance of pristine and Mn-doped 1L WS2 with vacancy defects for new spintronic applications.