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

Abstract

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.