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题名: Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation
作者: Gai YQ (Gai, Yanqin);  Li JB (Li, Jingbo);  Li SS (Li, Shu-Shen);  Xia JB (Xia, Jian-Bai);  Yan YF (Yan, Yanfa);  Wei SH (Wei, Su-Huai)
发表日期: 2009
摘要: The intrinsic large electronegativity of O 2p character of the valence-band maximum (VBM) of ZnO renders it extremely difficult to be doped p type. We show from density functional calculation that such VBM characteristic can be altered by compensated donor-acceptor pairs, thus improve the p-type dopability. By incorporating (Ti+C) or (Zr+C) into ZnO simultaneously, a fully occupied impurity band that has the C 2p character is created above the VBM of host ZnO. Subsequent doping by N in ZnO: (Ti+C) and ZnO: (Zr+C) lead to the acceptor ionization energies of 0.18 and 0.13 eV, respectively, which is about 200 meV lower than it is in pure ZnO.
刊名: PHYSICAL REVIEW B
专题: 中国科学院半导体研究所(2009年前)_期刊论文

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推荐引用方式:
Gai, YQ (Gai, Yanqin); Li, JB (Li, Jingbo); Li, SS (Li, Shu-Shen); Xia, JB (Xia, Jian-Bai); Yan, YF (Yan, Yanfa); Wei, SH (Wei, Su-Huai) .Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation ,PHYSICAL REVIEW B,OCT 2009 ,80(15):Art.No.153201
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