| Citation: |
Si Panpan, Su Xiyu, Hou Qinying, Li Yadong, Cheng Wei. First-principles calculation of the electronic band of ZnO doped with C[J]. Journal of Semiconductors, 2009, 30(5): 052001. doi: 10.1088/1674-4926/30/5/052001
Si P P, Su X Y, Hou Q Y, Li Y D, Cheng W. First-principles calculation of the electronic band of ZnO doped with C[J]. J. Semicond., 2009, 30(5): 052001. doi: 10.1088/1674-4926/30/5/052001.
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First-principles calculation of the electronic band of ZnO doped with C
doi: 10.1088/1674-4926/30/5/052001
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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.-
Keywords:
- wurtzite ZnO
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References
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