Magnetic properties of two nearest Cu-doped monolayer WS 2 : A first-principles study

Abstract

Abstract We investigate magnetic properties of Cu-doped monolayer WS 2 for 6.25%, 8% and 12.5% Cu concentration using the first-principles methods based on density functional theory. The results show that one Cu-doped monolayer WS 2 is non-magnetic, while two Cu-doped systems of the nearest neighbor configuration are ferromagnetic (FM). The hybridization between the Cu dopant and its neighboring S atoms results in the splitting of the energy levels near the Fermi energy. These results suggest the p – d hybridization mechanism for the magnetism of the Cu-doped WS 2 monolayer structures. While the magnetic moment disappears with the increasing Cu–Cu distances. Our studies predict the nearest two Cu-doped WS 2 monolayers to be candidates for thin dilute magnetic semiconductors. Moreover, the formation energy calculations also indicate that it is energy favorably and relatively easier to incorporate Cu atom into the WS 2 monolayer under S-rich experimental conditions.