Electronic and Magnetic Properties of Transition Metal‐Doped MoS2 Monolayer: First‐Principles Calculations

Density functional theory in the framework of generalized gradient approximation (GGA) of Perdew–Burke–Ernzerhof to investigate the effects of some selected transition metal (TM) and rare‐earth metal (RE) dopants on the electronic and magnetic properties of a 2D molybdenum disulfide (MoS 2 ) monolayer is reported. The results demonstrate that it is energetically stable to incorporate Ni and Cu in MoS 2 structure under Mo‐rich conditions. The pristine MoS 2 monolayer has a calculated direct bandgap of 1.70 eV and experiences significant reduction in the gap due to the defects. There is observed induced magnetic behavior due to the tight binding effect originating from the localized dopants and the nearest‐neighbor Mo atoms, with magnetic moments ranging between 0.82 and 3.00 μ B . Some of the dopants result in spin polarization which is useful for engineering spin filter devices on magnetic MoS 2 nanostructures.