Tunable electronic and magnetic properties of defective g-ZnO monolayer doping with non-metallic elements

Abstract

The electronic and magnetic properties of non-metallic (NM) elements doping defective graphene like ZnO (g-ZnO) monolayer including O vacancy (V_O) and Zn vacancy (V_Zn) are studied using first principles method. V_O-g-ZnO is semiconductors and V_Zn-g-ZnO is magnetic semiconductor. The results show that B, C, N, Si, P, 2S and 2Si doping V_O-g-ZnO systems present half-metal and magnetic semiconductors, and the magnetism mainly originates from spin polarization of doping atoms. For single or double NM elements doping V_Zn-g-ZnO, 2P doping system presents semiconductor, while other systems present ferromagnetic metal, half-metal and magnetic semiconductor. The magnetism of single NM elements doping V_Zn-g-ZnO mainly comes from spin polarization of O atoms near defect point. For double NM elements doping V_Zn-g-ZnO, spin splitting occurs mainly in p orbitals of O atoms, dopant atoms and d orbitals of Zn atoms. NM elements doping defect g-ZnO can effectively regulate electronic and magnetic properties of the system.