Abstract
Theoretical calculation based on density functional theory (DFT) and generalized gradient approximation (GGA) has been carried out in studying defect formation energies, ionizing energies and ferromagnetism of nitrogen-doped ZnO nanowires. The result shows that NO is deep acceptor, which make it hard to ionize. Ferromagnetic (FM) and antiferromagnetic (AFM) coupling between N atoms are also investigated. The results show that FM coupling between N atoms is more stable than AFM coupling. The FM coupling mechanism is explained by the interaction of N energy level. In addition, zinc and oxygen vacancies affecting FM coupling is also discussed. It is found that zinc and oxygen vacancies are unfavorable for stabilizing FM coupling of nitrogen-doped ZnO nanowires.
Published Version
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