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Electronic structure and optical properties of ZnO doped with carbon

Duan Man-Yi Xu Ming Zhou Hai-Ping Chen Qing-Yun Hu Zhi-Gang Dong Cheng-Jun

Electronic structure and optical properties of ZnO doped with carbon

Duan Man-Yi, Xu Ming, Zhou Hai-Ping, Chen Qing-Yun, Hu Zhi-Gang, Dong Cheng-Jun
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Publishing process
  • Received Date:  26 January 2008
  • Accepted Date:  20 March 2008
  • Published Online:  05 May 2008

Electronic structure and optical properties of ZnO doped with carbon

  • 1. 四川师范大学物理与电子工程学院&固体物理研究所低维结构物理实验室,成都 610068

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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