Electronic and magnetic properties of Co doped MoS2 monolayer

First principle calculations are employed to calculate the electronic and magnetic properties of Co doped MoS2 by considering a variety of defects including all the possible defect complexes. The results indicate that pristine MoS2 is nonmagnetic. The materials with the existence of S vacancy or Mo vacancy alone are non-magnetic either. Further calculation demonstrates that Co substitution at Mo site leads to spin polarized state. Two substitutional CoMo defects tend to cluster and result in the non-magnetic behaviour. However, the existence of Mo vacancies leads to uniform distribution of Co dopants and it is energy favourable with ferromagnetic coupling, resulting in an intrinsic diluted magnetic semiconductor.