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The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study

Bi Yan-Jun Guo Zhi-You Sun Hui-Qing Lin Zhu Dong Yu-Cheng

The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study

Bi Yan-Jun, Guo Zhi-You, Sun Hui-Qing, Lin Zhu, Dong Yu-Cheng
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Publishing process
  • Received Date:  18 March 2008
  • Accepted Date:  15 July 2008
  • Published Online:  05 June 2008

The electronic structure and optical properties of Co and Mn codoped ZnO from first-principle study

  • 1. 

Abstract: The geometrical structures of pure ZnO and Co and Mn codoped 32-atom supercell of ZnO were optimized by using the ultra-soft pseudopotential method of total-energy plane wave based on the density functional theory. Band structure, density of states and optical properties were calculated and discussed in detail. The results revealed that the band gap of Co and Mn codoped ZnO are reduced and the absorption to ultraviolet visible light is obviously enhanced.

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