SEMICONDUCTOR PHYSICS

First-principles study of the electronic structures and optical properties of C–F–Be doped wurtzite ZnO

Zuo Chunying, Wen Jing and Zhong Cheng

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Abstract: The electronic structure and optical properties of pure, C-doped, CF codoped and CFBe cluster-doped ZnO with a wurtzite structure were calculated by using the density functional theory with the plane-wave ultrasoft pseudopotentials method. The results indicate that p-type ZnO can be obtained by C incorporation, and the energy level of Cm O above the valence band maximum is 0.36 eV. The ionization energy of the complex Zn16O14CF and Zn15BeO14CF can be reduced to 0.23 and 0.21 eV, individually. These results suggest that the defect complex of Zn15BeO14CF is a better candidate for p-type ZnO. To make the optical properties clear, we investigated the imaginary part of the complex dielectric function of undoped and CFBe doped ZnO. We found that there is strong absorption in the energy region lower than 2.7 eV for the CFBe doped system compared to pure ZnO.

Key words: first-principleselectronic structuresoptical propertieswurtzite ZnO

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    Received: 03 December 2014 Revised: 13 February 2012 Online: Published: 01 July 2012

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      Zuo Chunying, Wen Jing, Zhong Cheng. First-principles study of the electronic structures and optical properties of C–F–Be doped wurtzite ZnO[J]. Journal of Semiconductors, 2012, 33(7): 072001. doi: 10.1088/1674-4926/33/7/072001 Zuo C Y, Wen J, Zhong C. First-principles study of the electronic structures and optical properties of C–F–Be doped wurtzite ZnO[J]. J. Semicond., 2012, 33(7): 072001. doi:  10.1088/1674-4926/33/7/072001.Export: BibTex EndNote
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      Zuo Chunying, Wen Jing, Zhong Cheng. First-principles study of the electronic structures and optical properties of C–F–Be doped wurtzite ZnO[J]. Journal of Semiconductors, 2012, 33(7): 072001. doi: 10.1088/1674-4926/33/7/072001

      Zuo C Y, Wen J, Zhong C. First-principles study of the electronic structures and optical properties of C–F–Be doped wurtzite ZnO[J]. J. Semicond., 2012, 33(7): 072001. doi:  10.1088/1674-4926/33/7/072001.
      Export: BibTex EndNote

      First-principles study of the electronic structures and optical properties of C–F–Be doped wurtzite ZnO

      doi: 10.1088/1674-4926/33/7/072001
      • Received Date: 2014-12-03
      • Accepted Date: 2011-11-25
      • Revised Date: 2012-02-13
      • Published Date: 2012-06-27

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