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Theoretical calculation based on density function theory (DFT) and generalized gradient approximation (GGA) has been carried out in studying the magnetic properties of nitrogen-doped ZnO . The results show that ferromagnetism (FM) coupling between N atoms is more stable for the majority of 11 geometrically distinct configurations, and N atoms in ZnO have a clear clustering tendency. In addition, the formation and ionization energy of native defects in ZnO is analyzed and discussed. The effect of native defects on FM properties of nitrogen-doped ZnO has also been investigated. It is found that FM state is more favored than the AFM state in the presence of zinc vacancy or oxygen interstitial. In the paper, we also analyze strain effect on FM of nitrogen-doped ZnO .

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P-type conduction is a great challenge for the full utilization of ZnO due to low dopant solubility and high acceptor ionization energy. We investigate formation energies and transition levels of the defect complex 𝑚AlZn − 𝑛NO in ZnO by the first principles. The formation and ionization energies for isolated NO in ZnO are 1.17 eV and 0.439 eV, respectively. Among all complexes investigated here, formation and ionization energies of the complex AlZn − 2NO can be reduced to 0.632 eV and 0.292 eV, respectively, which indicates that the defect complex is a relative better candidate for p-type ZnO. However, the results calculated from density of states show that 4AlZn − NO doped ZnO takes on n-type conduction.