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Optoelectronic and Photocatalytic Properties of SiC and VXY (X = Cl, Br and Y = Se, Te) van der Waals Heterostructures

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Abstract

Recent investigations have demonstrated that transition metal dichalcogenides (TMDs) are excellent candidates for water-splitting photocatalysis to produce hydrogen energy, but they exhibit a high recombination rate of photogenerated charge carriers, which hinders their practical application. Constructing novel TMD-based van der Walls (vdW) heterostructures is a promising strategy to suppress charge recombination, providing an opportunity to uncover new photocatalysts with improved water-splitting efficiency. In this work, we investigate the structural, optoelectronic and photocatalytic properties of the most favorable stacking pattern of SiC-VXY (X = Cl, Br and Y = Se, Te) vdW heterostructures using first-principles calculations. The results indicate that SiC-VXY (X = Cl, Br and Y = Se, Te) vdW heterostructures exhibit an indirect bandgap with type II band alignments, which effectively separate photoexcited electron-hole pairs at the interface. Moreover, the band edge positions of SiC-VXY bilayer systems straddle the redox potential of water, indicating that these heterostructures have the potential to become efficient photocatalysts for water splitting. Our theoretical investigation provides certain basis for designing novel TMD-based water-splitting photocatalysts and can pave the path for future experiments.

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Acknowledgments

This work was supported by the National Natural Science Foundation of China (No. 52272213), Natural Science Research of Jiangsu Higher Education Institutions of China (No. 21KJB140005), Jiangsu Province and Education Ministry Co-sponsored Synergistic Innovation Center of Modern Agricultural Equipment (No. XTCX2024), and Jiangsu Funding Program for Excellent postdoctoral Talent (2023ZB874). D. Cao appreciates the support from the Jiangsu Specially-Appointed Professor Program.

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Authors and Affiliations

  1. School of Physics and Electronic Engineering, Jiangsu University, Zhenjiang, 212013, People’s Republic of China

    Malik Ashtar, Zhetao Li, Ying Yang & Dawei Cao

  2. Faculty of Materials and Chemical Engineering, Ghulam Ishaq Khan (GIK) Institute of Engineering Sciences and Technology, Topi, 23640, Pakistan

    Mohsin Ali Marwat

  3. Institute of Laser and Optoelectronic Intelligent Manufacturing, Wenzhou University, Wenzhou, 325035, People’s Republic of China

    Dawei Cao

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  1. Malik Ashtar
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MA designed the model and the computational framework, performed the calculations and analyzed the data. MAM and ZL helped in writing—review and editing the manuscript, YY and DC supervised the project.

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Ashtar, M., Marwat, M.A., Li, Z. et al. Optoelectronic and Photocatalytic Properties of SiC and VXY (X = Cl, Br and Y = Se, Te) van der Waals Heterostructures. J. Electron. Mater. 52, 8038–8049 (2023). https://doi.org/10.1007/s11664-023-10712-3

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