First-principles investigation of the electronic and magnetic properties of ZnO nanosheet with intrinsic defects

We studied the electronic and magnetic properties of ZnO nanosheet with intrinsic defects using the first-principles method based on the density functional theory. The ZnO nanosheet with VO does not exhibit magnetism. However, the ZnO nanosheet with a single VZn has the magnetic ground state and the calculated total magnetic moment is 1.60 μB that mainly originates from the unpaired O 2p electrons. Formation energy calculation directly indicates that the V Zn 0 plays a critical role of the magnetism. Furthermore, the ground magnetic coupling between the Zn vacancies is ferromagnetic.