Chinese Optics Letters, Volume. 9, Issue 1, 011601(2011)

First-principles investigations of electronic structures and optical properties in wurtzite Zn16O13N2F and Zn14O15Ag2F

Jing Wen1, Chunying Zuo1, and Cheng Zhong2
Author Affiliations
  • 1College of Arts and Science, Heilongjiang Bayi Agricultural University, Daqing 163319, China
  • 2College of Chemistry and Molecular Sciences, Wuhan University, Wuhan 430072, China
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    Generally, Ag and N can be taken as relatively better candidates for p-type ZnO. In this letter, we investigate the electronic structures and optical properties of N- or Ag-doped ZnO with F as the reactive donor. F atom is found to not only enhance acceptor solubilities, but also lower acceptor levels in the band gap of co-doped ZnO. In addition, we analyze the imaginary portion of the dielectric functions, refractive indices, and loss functions for pure and co-doped ZnO. A comparison with pure ZnO shows that the remarkable feature for these co-doped ZnO is a strong absorption in the visible light region, indicating that they could be taken as the potential candidates for photocatalytic material.

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    Jing Wen, Chunying Zuo, Cheng Zhong. First-principles investigations of electronic structures and optical properties in wurtzite Zn16O13N2F and Zn14O15Ag2F[J]. Chinese Optics Letters, 2011, 9(1): 011601

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    Paper Information

    Received: Apr. 13, 2010

    Accepted: Aug. 11, 2011

    Published Online: Jan. 7, 2011

    The Author Email:

    DOI:10.3788/COL201109.011601

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