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First-principles calculations based on density functional theory have beencarried out to understand the mechanism of fabricating As-doped p-type ZnOsemiconductors. It has been confirmed that AsZn-2VZn complex is the mostplausible acceptor among several candidates for p-type doping by computing theformation and ionization energies. The electronic band structures andatomic-projected density of states of AsZn-2VZn defect complex-contained ZnObulks have been computed. The acceptor level in AsZn-2VZn band structure hasfound to be 0.12 eV, which is in good agreement with the experimentalionization energy (0.12 ~ 0.18 eV). The hybridization among O 2p, Zn 3d and As4s states has been observed around the valence band maximum.

Defect energetics and electronic structures of As-doped p-type ZnO crystals: A first-principles study