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

• DOS and net magnetic moment of MoS2 monolayer have been calculated with vacancies under planar tensile strain.
• Our calculations are based on DFT as implemented in SIESTA package.
• Net magnetic moment of MoS2 monolayer with the vacancies enhances in the presence of the tensile strain.

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 μB 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.

We investigate strain-dependent electronic and magnetic properties of MoS2 monolayer with two types of intrinsic and extrinsic vacancies.Figure optionsDownload as PowerPoint slide