Tunable electronic and magnetic properties of a MoS2 monolayer with vacancies under elastic planar strain: Ab initio study

Electronic and magnetic properties of a molybdenum disulfide (MoS₂) monolayer with some intrinsic and extrinsic vacancies are investigated using ab initio method in the presence of planar strain distributions. The calculations are carried out within the density functional theory (DFT) as implemented in SIESTA package. By using fully relaxed structures and applying a full spin-polarized description to the system, we concentrate on created magnetic moment due to the vacancies under different planar strains. The results show that the extrinsic MoS₆ vacancy induces a net magnetic moment of 6.00 μ_B per supercell. Also, it is found that the pure MoS₂ monolayer for the most cases does not show any magnetic properties under the planar strain. While the net magnetic moment of MoS₂ monolayer with the vacancies enhances as the planar tensile strain is applied. The tunable magnetic moment of MoS₂ monolayer may be utilized for the development of spintronic and flexible electronic nano-devices.