Abstract
P monodoped and (P, N) codoped ZnO are investigated by the first-principles calculations. It is found that the substitutional P defect at O site (PO) and interstitial P (Pi) contribute little to the p-type conductivity of ZnO samples under equilibrium condition. Zinc vacancies (VZn) and PZn-2VZn complex are demonstrated to be shallow acceptors with ionization energies around 100 meV, but they are easily compensated by PZn defect. Fortunately, PZn–4NO complexes may have lower formation energy than that of PZn under Zn-rich condition by proper choices of P and N sources. In addition, the neutral PZn–3NO passive defects may form an impurity band right above the valence-band maximum of ZnO as in earlier reported (Ga,N) or (Zr,N) doped ZnO. This significantly reduces the acceptor level of PZn–4NO complexes and helps improving the p-type conductivity in ZnO. It is suggested that a better (P, N) codoped p-type ZnO could be obtained under oxygen-poor condition.
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