Strain-Induced Magnetism in Single-Layer MoS2: Origin and Manipulation

We investigate the strain-induced electronic and magnetic properties of single-layer (1L) MoS2 with vacancy defects using the density functional theory calculation. When the tensile strain is applied, 1L-MoS2 with vacancy becomes ferromagnetic and metallic. We elucidate that, from the electronic band structure of vacancy-defect-doped 1L-MoS2, the impurity bands inside the gap play a role of seed to drive novel magnetic and electronic properties as the strain increases. In particular, we also find that 1L-MoS2 with two-sulfur vacancy (V2S) shows the largest magnetic moment at ∼14% strain among various vacancy types and undergoes a spin reorientation transition from out-of-plane to in-plane magnetization at ∼13% strain. This implies that the strain-manipulated 1L-MoS2 with V2S can be a promising candidate for new spintronic applications.