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Graphitic carbon nitride nanodots: electronic structure and its influence factors

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Abstract

The graphitic carbon nitride (g-C3N4) nanodots (CN-dots) exhibit properties different from those of g-C3N4 crystal. However, the electronic structure of g-C3N4 nanodots, which determines their properties intrinsically, has not been explored comprehensively. Herein, the many-body Green’s function theory is used to analyze the electronic and optical properties of CN-dots; and the effects of size, shape, and functional group on properties were systematically investigated. The large size and the nonlinear shape are effective means to decrease electronic band gap. The increase in the functional group –CHO can make the complex composed of 1D g-C3N4 and 2D g-C3N4 change from type I to type II heterojunction. Different functional groups are related to the absorption edge of CN-dots, while have little effect on the electron–hole recombination rate. These results can provide theoretical support for modifying the properties of CN-dots and further designing CN-dots-based functional materials.

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Acknowledgements

The authors greatly acknowledge the financial support from the National Natural Science Foundation of China (NSFC) (G. Nos. 21903048, 21873055, 21833004, 21573131 and 21433006). We are also thankful to the High Performance Computing Center of Qufu Normal University for the use of computational resources.

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  1. Jin Feng and Dapeng Zhang have contributed equally to this work.

Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Qufu Normal University, Qufu, 273165, China

    Jin Feng, Dapeng Zhang, Jiawei Li & Siwei Bi

  2. School of Chemistry and Chemical Engineering, Shandong University, Jinan, 250100, China

    Dapeng Zhang & Yuchen Ma

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  1. Jin Feng
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Contributions

Jin Feng and Dapeng Zhang completed major experimental design, calculations, data analysis and article writing; Jiawei Li calculated the calculation of adsorption energy; Siwei Bi and Yuchen Ma helped to modify the experimental ideas and language of manuscript.

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Correspondence to Jin Feng, Siwei Bi or Yuchen Ma.

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Feng, J., Zhang, D., Li, J. et al. Graphitic carbon nitride nanodots: electronic structure and its influence factors. J Mater Sci 55, 5488–5498 (2020). https://doi.org/10.1007/s10853-020-04396-x

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