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Two-dimensional TMDs/MN (M = Al, Ga) van der Waals heterojunction photocatalyst: a first-principles study

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Abstract

Finding efficient and environmentally friendly semiconductor photocatalysts can effectively alleviate the energy crisis and environmental pollution. Based on first-principles calculations, this work focused on the electronic, Bader charge and optical properties of the TMDs/MN heterojunctions. The results showed that the AlN/WS2 and GaN/WS2 heterojunctions are the type-II energy band arrangement, which indicates effective promotion of the separation of the photogenerated electron–hole pairs. Meanwhile, the AlN/WSe2, GaN/WSe2, AlN/MoSe2 and GaN/MoSe2 heterojunctions belonged to the type-I energy band arrangement. The Bader charge results showed that the built-in electric field formed by the heterojunction prevents the recombination of charge carriers. These type-I heterojunctions have excellent optical absorption ability and are suitable for optoelectronic components. Surprisingly, we found that the AlN/WSe2, GaN/WSe2, AlN/MoSe2 and GaN/MoSe2 heterojunctions transform type-I heterojunction to type-II heterojunction by applying electric field. This work further provides the theoretical basis for the design of efficient photocatalysts.

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Acknowledgements

This work was financially supported by the Jiangxi Provincial Natural Science Foundation, China (Grant Nos. 20212BAB201013 and 20202ACBL211004), and the National Natural Science Foundation, China (Grant Nos. 52263031 and 11764018).

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Authors and Affiliations

  1. Energy Materials Computing Center, School of Energy and Mechanical Engineering, Jiangxi University of Science and Technology, Nanchang, 330013, China

    Ji Tao, Lin Huang, Shixian Xiong, Liang-Xing Li & Liang Xu

  2. Laboratory of Advanced Materials and Manufacturing (LAMM), Nanchang Key Laboratory for Advanced Manufacturing of Electronic Information Materials and Devices, International Institute for Innovation, Jiangxi University of Science and Technology, Nanchang, 330013, Jiangxi, China

    Shixian Xiong & Liang Xu

  3. Key Laboratory for Micro-Nano Optoelectronic Devices of Ministry of Education, School of Physics and Electronics, Hunan University, Changsha, 410082, China

    Ling-Ling Wang & Liang Xu

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  1. Ji Tao
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  2. Lin Huang
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  4. Liang-Xing Li
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Contributions

JT was involved in data curation, formal analysis, writing—original draft and visualization. LH was involved in writing—review and editing and supervision. SX was involved in conceptualization and project administration. L-XL was involved in validation. L-LW was involved in project administration. LX was involved in conceptualization, investigation, writing—review and editing, visualization, supervision, resources and project administration.

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Correspondence to Lin Huang, Liang-Xing Li or Liang Xu.

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Tao, J., Huang, L., Xiong, S. et al. Two-dimensional TMDs/MN (M = Al, Ga) van der Waals heterojunction photocatalyst: a first-principles study. J Mater Sci 58, 14080–14095 (2023). https://doi.org/10.1007/s10853-023-08904-7

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