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Theoretical insight into the effect of Br, Na co-doping on electronic structure, photocatalytic and optical characteristics of g-C3N4 using first-principles and optical simulations

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Abstract

Solar photocatalysis splitting water for hydrogen production is a very hot issue nowadays, and great expectations are laid on g-C3N4 due to its low-cost, thermal stability, low toxicity. However, pure g-C3N4 is not perfect and it still has some shortcomings. By using first-principles calculations, Br and Na are considered being co-doped into the g-C3N4 to get whose photocatalytic performance further enhanced. By studying the electronic structure, optical properties, we find that doping Br Na atom can obviously narrow the band gap, and promote the optical absorption characteristics of g-C3N4, which means a better performance in photocatalysis. Furthermore, the optical absorption cross section and optical scattering cross section of two typical morphologies nano particle and nano rode are calculated by optical simulations to analyze the effects of doping on the optical absorption and scattering characteristics, which could provide another view in analyzing photocatalysis mechanisms and can make great difference on future photocatalyst designing.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant No. 51776051). We appreciate the software support from the High Performance Computing Center (HPCC) of Harbin Institute of Technology. A very special acknowledgement is made to the editors and referees who made important comments to improve this paper

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  1. School of Energy Science and Engineering, Harbin Institute of Technology, 92, West Dazhi street, Harbin, 150001, People’s Republic of China

    Zhao-Hui Ruan, Xiu-Yan Gao, Yuan Yuan & He-Ping Tan

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  1. Zhao-Hui Ruan
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  2. Xiu-Yan Gao
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  3. Yuan Yuan
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Correspondence to Yuan Yuan.

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Ruan, ZH., Gao, XY., Yuan, Y. et al. Theoretical insight into the effect of Br, Na co-doping on electronic structure, photocatalytic and optical characteristics of g-C3N4 using first-principles and optical simulations. J Mater Sci 56, 10382–10392 (2021). https://doi.org/10.1007/s10853-021-05954-7

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