Tuning the spin polarization in monolayer MoS2 through (Y,Yb) co-doping

The mechanism of the effect of (Y,Yb) co-doping on spin polarization in monolayer MoS2 was investigated via first-principles calculations. The theoretical results reveal that Yb mono-doped monolayer MoS2 favors a spin-polarized state, and the 2Yb-doped monolayer MoS2 can maintain a stable ferromagnetic state above room temperature. Although the Y dopant has no contribution to the magnetic moments, the ferromagnetic state of 2Yb-doped monolayer MoS2 can be stabilized by Y co-doping at the Y4 position. Moreover, Y and Yb dopants could decrease the MoS antisite defect formation energy to enhance the spin polarization of monolayer MoS2. The results suggest an effective means for modulating the spin polarization by d–f co-doping, which promotes the applications of monolayer MoS2 in spintronics.