期刊
PHYSICAL REVIEW LETTERS
卷 91, 期 16, 页码 -出版社
AMERICAN PHYSICAL SOC
DOI: 10.1103/PhysRevLett.91.165506
关键词
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The segregation of native defects and Bi impurities to a high-angle grain boundary in ZnO is studied by first-principles calculations. It is found that the presence of Bi-Zn increases the concentration of native defects of acceptor type in the grain boundary. This leads to the formation of a Bi-Zn+V-Zn+O-i interfacial complex under O-rich conditions and exhibits a localized acceptor state. This state, which is different from that of the isolated impurity, gives the grain boundary p-type character and when embedded between n-type ZnO grains is consistent with the double Schottky barrier model for Bi-doped ZnO varistors.
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