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

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DOI：https://doi.org/10.1016/j.commatsci.2013.08.018

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Highlights • The ZnO nanosheet with VZn has the magnetic ground state. • Total magnetic moment is 1.60 μB that mainly originates from unpaired O 2p electrons. • Formation energy indicates that the neutral VZn play a critical role of the magnetism. 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.