Strain-dependent electronic and magnetic of Co-doped monolayer of WSe2

Abstract

We perform first-principles calculation to investigate electronic and magnetic properties of Co-doped WSe2 monolayer with strains from −10% to 10%. We find that Co can induce magnetic moment about 0.894μB, the Co-doped WSe2 monolayer is a magnetic semiconductor material without strain. The doped system shows half-metallic properties under tensile strain, and the largest half-metal gap is 0.147eV at 8% strain. The magnetic moment (0.894μB) increases slightly from 0% to 6%, and jumps into about 3μB at 8% and 10%, which presents high-spin state configurations. When we applied compressive strain, the doped system shows a half-metallic feature at −2% strain, and the magnetic moment jumps into 1.623μB at −4% strain, almost two times as the original moment 0.894μB at 0% strain. The magnetic moment vanishes at −7% strain. The Co-doped WSe2 can endure strain from −6% to 10%. Strain changes the redistribution of charges and magnetic moment. Our calculation results show that the Co-doped WSe2 monolayer can transform from magnetic semiconductor to half-metallic material under strain.