The electronic and magnetic properties with intrinsic defects in ZnO nanosheets: First-principles prediction

Using full-potential linearized augmented plane wave (FLAPW) method, we investigated the effects of intrinsic vacancies on electronic and magnetic properties in graphene-like ZnO nanosheets. The results show that the oxygen vacancy (VO) has no influence on magnetism in ZnO nanosheet, whereas the Zn vacancy (VZn) lead to spin polarization of the nanostructures with a total magnetic moment of 2.0μB due to O-2p and Zn-3d hybridization. When the distance of two VZn defects increases to 6.499 Å, the system shows an intriguing half-metallic character with 100% spin-polarized carriers due to O(2p)–Zn(3d)–O(2p) coupling chain between two VZn defects.