Design of shallow acceptors in ZnO through compensated donor-acceptor complexes: A density functional calculation
Data(s) |
2009
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Resumo |
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. National Basic Research Program of China G2009CB929300 National Natural Science foundation of China 60521001 6077061U.S. DOE DE-AC36-08GO28308 J.L. gratefully acknowledges financial support from the |
Identificador | |
Idioma(s) |
英语 |
Fonte |
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 |
Palavras-Chave | #半导体物理 #INITIO MOLECULAR-DYNAMICS |
Tipo |
期刊论文 |