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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 ptype 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 ptype transformation of the system.
Using the first-principles approach based on the density functional theory (DFT), we have studied the electronic structure of wurtzite ZnO systems doped with C at different sites. What is 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. Where O is substituted by C, acceptor levels are formed near the top of the valence band, and thus a ptype 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 ptype transformation of the system.