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Explore the photocatalytic and electronic properties of WSSe/g-GeC van der Waals heterostructures

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Abstract

Utilizing solar energy to split water (photocatalytic water-splitting) is a good solution for global warming. However, it is difficult to find suitable materials for photocatalytic water-splitting. In this paper, through HSE06 and GW-BSE calculations, it is found that vdWHs with Se facing g-GeC (WSSe/g-GeC vdWHs) are an ideal photocatalytic material. The WSSe/g-GeC vdWHs can form a II-type band alignment, and the band gap exceeds the free energy of water splitting. The built-in electric field from Janus WSSe and vdWHs can effectively separate photo-generated electron–hole pairs and improve carrier lifetime. Compared with single-layer WSSe, WSSe/g-GeC vdWHs exhibit smaller exciton binding energy, especially for the WSSe/g-GeC vdWH I stacking (0.32 eV). Furthermore, WSSe/g-GeC vdWHs are of high absorption coefficient in the visible light regions, showing significant advantages of using solar energy. These findings imply that the WSSe/g-GeC vdWHs are promising as candidate material for photocatalytic water-splitting.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Nos. 11774052, 11774051, 61771137, 12174049), and the Jiangsu Provincial Key Research and Development Program (BE2020006-1). Additionally, we acknowledge the Advanced Computing East China Sub-center, Big Data Center of Southeast University for the facility support on the calculations in this manuscript and the Shanghai Supercomputer Center.

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  1. Y. C. Jiang and L. H. Fan have contributed equally to this work.

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  1. Key Laboratory of Microelectromechanical Systems of the Ministry of Education, Southeast University, Nanjing, 210096, China

    Y. C. Jiang, L. H. Fan, S. Y. Lei, H. Zheng, H. Yu & N. Wan

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Jiang, Y.C., Fan, L.H., Lei, S.Y. et al. Explore the photocatalytic and electronic properties of WSSe/g-GeC van der Waals heterostructures. Appl. Phys. A 128, 1029 (2022). https://doi.org/10.1007/s00339-022-06150-3

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