Electronic structures and magnetic properties of S vacancy and Mn doped monolayer MoS2: A first-principle study

The electronic structures and magnetic properties of sulphur vacancies and manganese(Mn)-doped monolayer molybdenum disulfide were calculated by first-principles. The results show that only the sulphur vacancies do not produce magnetism in the system, while the Mn-doped monolayer MoS2 has a high magnetic moment of 2.0 μB, which is due to the hybridization of Mn:3d, Mo:4d and S:3p orbitals. On this basis, the different configurations of the two Mn atom positions in the two Mn atoms doping systems are considered, and the most stable geometric structure of the two Mn atoms doping systems is determined. It is found that the total magnetic moments of two Mn atoms doped monolayer MoS2 is 4.3 μB. Then the isolated magnetic moments of two Mn atoms in the doped system are investigated, which are both 1.19 μB, respectively. And the Mn:3d-Mo:4d-Mo:4d-Mn:3d coupling chain may be the reason why the 2Mn-doped MoS2 has the spin polarization phenomenon. It is intriguing that the magnetic moments are raised in the two Mn doped monolayer MoS2 system. Our research confirms the potential application of a novel dilute magnetic semiconductor (DMS) based on Mn-doped single-layer MoS2.