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First-Principles Study on C3N4 Intermediate Band Materials

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Abstract

The electronic structures and optical properties of cubic C3N4 doped by vanadium (V) were investigated by first principles. The calculation results of the electronic structure show that V-doped cubic C3N4 can produce two intermediate bands around the Fermi level. The calculation results of the optical properties show that V doping can significantly increase the light absorption of cubic C3N4 in UV–visible region. Therefore, the overall calculated results show that V-doped cubic C3N4 can produce new intermediate band structures and improve the optical performance of the material.

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Acknowledgments

This work was supported by Gansu Provincial Natural Science Foundation (Grant No.1506RJYA093).

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Authors and Affiliations

  1. State Key Laboratory of Advanced Processing and Recycling of Non–ferrous Metals, Lanzhou University of Technology, Lanzhou, 730050, China

    Jianbo Yin & Min Zhu

  2. School of Material Science and Engineering, Lanzhou University of Technology, Lanzhou, 730050, China

    Jianbo Yin & Xiaobin Yan

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  1. Jianbo Yin
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Yin, J., Yan, X. & Zhu, M. First-Principles Study on C3N4 Intermediate Band Materials. J. Electron. Mater. 52, 376–383 (2023). https://doi.org/10.1007/s11664-022-09996-8

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