title: Electronic and magnetic properties of Co doped MoS2 monolayer.
abstract: 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.
authors.affiliation: School of Materials Science and Engineering, UNSW, Sydney, 2052, Australia.
authors.forename: Yiren
authors.initials: Y
authors.lastname: Wang
authors.affiliation: School of Materials Science and Engineering, UNSW, Sydney, 2052, Australia.
authors.forename: Sean
authors.initials: S
authors.lastname: Li
authors.affiliation: School of Materials Science and Engineering, UNSW, Sydney, 2052, Australia.
authors.forename: Jiabao
authors.initials: J
authors.lastname: Yi