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The Photocatalytic Performance of JANUS SXSiN2 (X = Cr, Mo, W) Monolayers with Enhanced Carrier Migration

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Efficient catalysts for separating electron–hole pairs are crucial for improving the quantum yield and activity of photocatalysts. This study systematically investigates the properties and performance of monolayers of Janus SXSiN2 (X = Cr, Mo, W) using the first-principles computational methods. The research findings suggest that biaxial strain can induce an indirect-to-direct bandgap transition in Janus SXSiN2 and can also modulate the bandgap and band edge positions. Surface vacancy defects play a critical role in enhancing the charge carrier separation ability of Janus SXSiN2, leading to remarkable photocatalytic performance. Moreover, the synergistic effect of biaxial strain and vacancy defects can significantly improve the catalytic performance for the HER. This study provides a theoretical foundation for further development of efficient two-dimensional Janus photocatalysts.

Graphical Abstract

Biaxial strain can modulate the bandgap and band edge positions. Surface vacancy defects play a critical role in enhancing the charge carrier separation ability. Janus SXSiN2 exhibits excellent photocatalytic performance for the HER reaction due to the synergistic effects of strain and vacancy defects.

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Acknowledgements

This work was supported by the National Key Research and Development Program of China (2019YFA0708703), Natural Science Foundation of of Shandong Province (ZR2017MB053, ZR2023MB034), the Fundamental Research Funds for the Central Universities (20CX06002A)and Taishan Scholars Program of Shandong Province (tsqn201909071).

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  1. School of Materials Science and Engineering, China University of Petroleum (East China), Qingdao, 266580, Shandong, China

    Wei Cai, Yuhua Chi, Mengxin Ji, Qian Zhang, Hao Ren, Houyu Zhu, Wen Zhao & Wenyue Guo

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  1. Wei Cai
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Cai, W., Chi, Y., Ji, M. et al. The Photocatalytic Performance of JANUS SXSiN2 (X = Cr, Mo, W) Monolayers with Enhanced Carrier Migration. Catal Lett 154, 6195–6205 (2024). https://doi.org/10.1007/s10562-024-04818-4

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