C掺杂ZnO电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理方法，计算了C掺杂纤锌矿ZnO的电子结构。结果表明，C代Zn位属于n型掺杂，且可使系统由直接带隙半导体变为间接带隙半导体；C代O位可产生受主能级，使系统实现p型转变；两种情况共存时，C代Zn位对C代O位有补偿作用，对系统的p型转变不利。

First-principles calculation of the electronic band of ZnO doped with C

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.