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物理学报. 2008, 57(10): 6520-6525.
doi: 10.7498/aps.57.6520.
碳掺杂ZnO的电子结构和光学性质
- 收稿日期: 2008-01-26
- 修回日期: 2008-03-20
- 刊出日期: 2008-10-20
English Abstract
Electronic structure and optical properties of ZnO doped with carbon
- Received Date:
26 January 2008
- Accepted Date:
20 March 2008
- Published Online:
20 October 2008
Abstract: Electronic structure and optical properties of ZnO doped with carbon have been investigated by using density functional theory based on first-principles ultrasoft pseudopotential method. The calculated results show that there is a significant difference in electronic structures between the cases of C substituting O and C substituting Zn in ZnO,which is caused by both the electronic structure of C atom and its interaction with the neighboring atoms. We also find that the optical properties are charged in the low-energy region after doping, while in the high-energy region the optical properties are almost not influenced by doping with C. The changes of optical properties are qualitatively explained in connection with the calculated electronic structure.
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Keywords:
- ZnO /
- carbon-doped ZnO /
- electronic structure /
- optical properties
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