Tunable magnetic properties of transition metal doped MoS2

We report a detailed investigation of the electronic and magnetic properties of the transition metal (TM) doped two-dimensional (2D) MoS2 using ab initio calculations. The doping is achieved by substituting two or more Mo atoms by TM atoms of the 3d series. Additionally, the effect of codoping on the 2D MoS2 by cation-cation and cation-anion pairs is also investigated. Our results demonstrate that the TM doping of 2D MoS2 leads to a significant reduction of the energy gap and the appearance of magnetic features whose major characteristic is the ferromagnetic coupling of the TM dopants. The latter is found to be significantly enhanced by codoping as demonstrated by codoping with (Co, Cu), (Ni, Cu), (Mn, Cu), and (Mn, Sb) codopant pairs.