Tuning magnetic properties of CrS2 monolayer by doping transition metal and alkaline-earth atoms

Abstract

In view of important role of inducing the magnetism in semiconducting transition metal dichalcogenides monolayer, the influences of a series of transition metal and alkaline-earth dopants, including Ca, Sc, Ti, V, Mn, Fe, Co, Ni, Cu, Zn, Ga, Sr, Y, Zr, Nb, Mo, Ru, Rh, Pd, Ag, Cd and In, on the electronic and magnetic properties of semiconducting CrS2 monolayer are systematically investigated using first-principles calculations. The calculations show that Nb, Mo, Ru and Rh dopants cannot induce the magnetism in doped CrS2 monolayer, whereas ground states of Ca, Sc, Ti, Mn, Fe, Co, Ni, Cu, Zn, Ga, Sr, Y, Zr, Pd, Ag, Cd and In-doped system are magnetic and the stability of magnetic state of V doped system is small. Furthermore the value and the distribution of the magnetic moment induced by dopant not only relate to the number of valence electrons and the occupancy of the d orbitals of dopant, but also depend on the hybridization between dopant and its neighboring S and Cr atoms. Note that it is found that the substitutional doping at the Cr site of CrS2 monolayer with numerous transition metal and alkaline-earth atoms should be possible under the Cr-poor growth conditions. Overall, the calculated results show high potential for inducing the magnetism in CrS2 monolayer by doping at the Cr site.