Strain effect of high Tc ferromagnetism in Mo-doped SnS2 monolayer

Endowing the nonmagnetic 2D materials with room temperature ferromagnetism (RTFM) is imperative for low-dimensional spintronic applications. Here, the electronic and magnetic properties of Mo-doped SnS2 monolayer are investigated using first-principles calculations. Numerical results show that the Mo dopant induces a magnetic momentum of 2μB, which can be attributed to the 2 spin-parallel Mo 4_d electrons that occupy the t2g orbitals split by D3d crystal field. Based on mean-field theory and Heisenberg model, Curie temperature (TC) is calculated to be 865.7 K. Applying biaxial strain, the doped system shows half-metallic characteristics in the range −10% to +4%. Beyond +4%, a transformation from half-metal to semiconductor occurs. Due to the symmetry-reserved crystal structure, the compound exhibits robust magnetic momentum of 2μB in the affordable biaxial strain range. Our calculations imply that Mo-doped SnS2 monolayer is a high TC strong ferromagnetism, and can be a promising candidate for new spintronic devices.