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arXiv · 1305.3994

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

Chol-Jun Yu·Yong-Guk Choe·Son-Guk Ri·Myong-Il Kim·Song-Jin Im
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Abstract

First-principles calculations based on density functional theory have been carried out to understand the mechanism of fabricating As-doped p-type ZnO semiconductors. It has been confirmed that AsZn-2VZn complex is the most plausible acceptor among several candidates for p-type doping by computing the formation and ionization energies. The electronic band structures and atomic-projected density of states of AsZn-2VZn defect complex-contained ZnO bulks have been computed. The acceptor level in AsZn-2VZn band structure has found to be 0.12 eV, which is in good agreement with the experimental ionization energy (0.12 ~ 0.18 eV). The hybridization among O 2p, Zn 3d and As 4s states has been observed around the valence band maximum.

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Chol-Jun Yu, Yong-Guk Choe, Son-Guk Ri, Myong-Il Kim, Song-Jin Im. 2013-05-17. Defect energetics and electronic structures of As-doped p-type ZnO crystals: A first-principles study. https://arxiv.org/abs/1305.3994

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