期刊
PHYSICAL REVIEW B
卷 80, 期 15, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.80.153201
关键词
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资金
- National Basic Research Program of China [G2009CB929300]
- National Natural Science foundation of China [60521001, 6077061]
- U.S. DOE [DE-AC36-08GO28308]
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.
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