半导体学报2009，Vol.30Issue(5)：1-4,4.DOI:10.1088/1674-4926/30/5/052001
First-principles calculation of the electronic band of ZnO doped with C
First-principles calculation of the electronic band of ZnO doped with C
摘要
Abstract
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.关键词
wurtzite ZnO/first-principles/electronic structure/p-type transformationKey words
wurtzite ZnO/first-principles/electronic structure/p-type transformation分类
信息技术与安全科学引用本文复制引用
Si Panpan,Su Xiyu,Hou Qinying,Li Yadong,Cheng Wei..First-principles calculation of the electronic band of ZnO doped with C[J].半导体学报,2009,30(5):1-4,4.基金项目
Project supported by the National Natural Science Foundation of China (No.10775088) and the Key Program of Theoretical Physics of Shandong Province. （No.10775088）
