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Band engineering of ZnS by codoping for visible-light photocatalysis

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Abstract

Codoping is demonstrated as an efficient approach to narrow the band gap of ZnS and enhance its photocatalytic activity. Herein, we perform the density-function theory calculations of ZnS by codoping of X (N, F) with transition metals (TM = V, Cu). The band gap is reduced in four different types of codoped ZnS. In particular, CuZnFS codoping, a charge-compensated donor–acceptor pair, leads to an about 32 % reduction of the energy gap, thus extending the absorption edge to visible-light region. The band gap reduction is due to the upshift of the top valence band comprised with the delocalized hybridizing levels of Cu 3d and S 3p states, and the downshift of the bottom conduction band consisting of F 2s states. Moreover, the larger value of m e*/m h* in CuZnFS–ZnS would result in a lower recombination rate of the electron–hole pairs. Both band gap reduction and low recombination rate are critical elements for efficient light-to-current conversion in codoped ZnS. These findings raise the prospect of using codoped ZnS with specifically engineered electronic properties in a variety of photocatalytic applications.

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Acknowledgments

This work is supported by the Hunan Provincial Natural Science Foundation of China (Grant No. 12JJ3009), Science and Technology Plan Projects of Hunan Province (2013SK3148).

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Authors and Affiliations

  1. Department of Applied Physics, Key Laboratory for Micro-Nano Physics and Technology of Hunan Province, Hunan University, Changsha, 410082, China

    Hui Wan, Liang Xu, Wei-Qing Huang, Gui-Fang Huang, Chao-Ni He & Jia-Hui Zhou

  2. School of Materials Science and Engineering, Hunan University, Changsha, 410082, China

    P. Peng

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  1. Hui Wan
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Correspondence to Wei-Qing Huang or Gui-Fang Huang.

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Wan, H., Xu, L., Huang, WQ. et al. Band engineering of ZnS by codoping for visible-light photocatalysis. Appl. Phys. A 116, 741–750 (2014). https://doi.org/10.1007/s00339-014-8580-3

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