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Realization of p-type conductivity in ZnO by (N, Ag) dual acceptor codoping: a first-principles study

Ag monodoped, N monodoped and (nN, Ag) codoped ZnO have been investigated by the first-principles calculations, where the formation energies and ionization energies of various complexes and the electronic structure for 3N-Ag complex are studied. The calculated results are that N prefers to substitute O site, and Ag substitutes Zn site under the most growth condition, which indicate NO and AgZn all act as acceptors. Meanwhile, it's shown that N-Ag, 2N-Ag complex contribute little to p-type conduction because of the relatively higher ionization energy. However, 3N-Ag complex may have the lowest ionization energy among various complexes, while the formation energy of 3N-Ag is lower than that of N monodoped, Ag monodoped, N-Ag and 2N-Ag complex under the Zn-rich condition, which indicates that 3N-Ag complex is energetically favorable for the formation of p-type ZnO. Furthermore, by studying the electronic structure of 3N-Ag complex, it may generate an additional impurity band above the valence band maximum of ZnO. It is found that NO generated holes around the top of the valence band, and at the same time, N 2p states hybridized with 4d states of AgZn at the Fermi energy, and the hybridization lowered the repulsive interaction between the two dual acceptors, which enhance the concentration of impurities and the stability of the system, indicating that the dual acceptors evidently improve p-type conductivity of ZnO. Thus, it is found that 3N-Ag complex is the better dopant configuration. That can gain a better quality p-type ZnO under the Zn-rich condition. Our theoretical results are consistent with the experiment results.