A First Principles Study on mAl_Zn-nN_O Complex Doped ZnO

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 m Al_Zn-nN_O in ZnO by the first principles. The formation and ionization energies for isolated mN_O in ZnO are 1.17eV and 0.439eV, respectively. Among all complexes investigated here, formation and ionization energies of the complex Al_Zn-2N_O can be reduced to 0.632eV and 0.292eV, 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 4Al_Zn-N_O doped ZnO takes on n-type conduction.