Using the first-principles approach based upon the density functional theory （DFT）, we have studied the electronic structure of wurtzite ZnO systems doped with C at different sites. When Zn is substituted by C, the ...Using the first-principles approach based upon the density functional theory （DFT）, we have studied the electronic structure of wurtzite ZnO systems doped with C at different sites. When Zn is substituted by C, the system turns from a direct band gap semiconductor into an indirect band gap semiconductor, and donor levels are formed. When O is substituted by C, acceptor levels are formed near the top of the valence band, and thus a p-type transformation of the system is achieved. When the two kinds of substitution coexist, the acceptor levels are compensated for all cases, which is unfavorable for the p-type transformation of the system.展开更多
基金supported by the National Natural Science Foundation of China(No.10775088)the Key Program of Theoretical Physics of Shandong Province
文摘Using the first-principles approach based upon the density functional theory （DFT）, we have studied the electronic structure of wurtzite ZnO systems doped with C at different sites. When Zn is substituted by C, the system turns from a direct band gap semiconductor into an indirect band gap semiconductor, and donor levels are formed. When O is substituted by C, acceptor levels are formed near the top of the valence band, and thus a p-type transformation of the system is achieved. When the two kinds of substitution coexist, the acceptor levels are compensated for all cases, which is unfavorable for the p-type transformation of the system.
