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Two-dimensional auxetic pentagonal materials as water splitting photocatalysts with excellent performances

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Abstract

Fantastic two-dimensional (2-D) materials have been used in various fields, especially in green energy fields, because of their unique structures and accompanied physical properties. Here, we theoretically propose a novel 2-D materials family namely penta-B2X (X = S, Se, Te) that can perfectly meet the needs of photocatalytic water splitting. The penta-B2S, penta-B2Se and penta-B2Te all belong to semiconductors with indirect bandgaps of 1.889 eV, 1.998 eV and 1.928 eV, respectively. More importantly, we note that the penta-B2X (X = S, Se, Te) family has high (up to ~ 105 cm−1) and anisotropic light absorption coefficients in the visible-ultraviolet region, and their band edge positions are able to nicely satisfy the redox potentials at pH = 7 without external adjustment. Besides, they have high and anisotropic carrier mobility (up to ~ 103 cm2V−1 s−1) to ensure that the recombination of photogenerated carriers can be effectively reduced. Meanwhile, the penta-B2X (X = S, Se, Te) family possesses interesting in-plane negative Poisson's ratios (NPR) of − 0.141, − 0.117 and − 0.059, respectively. Thus, our results suggest that penta-B2X (X = S, Se, Te) can be used not only as promising water splitting photocatalysts with excellent performances but also for the design of funny nano electromechanical devices.

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Acknowledgements

This work was supported by National Natural Science Foundation of China (No. 51871089), the project for Science and Technology Correspondent of Tianjin City (No. 20YDTPJC01710) and S&T Program of Hebei (No. 20311001D and A2021202012). The work was also supported by the open subject of State Key Laboratory of Research and Comprehensive Utilization of Rare Earth Resources in Baiyun Ebo (No. 2020z2123) and the State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Hebei University of Technology (No. EERI_PI2020009). One of the authors (X.M. Zhang) acknowledges the financial support from Young Elite Scientists Sponsorship Program by Tianjin and the Overseas Scientists Sponsorship Program by Hebei Province (C20200319 and C20210330).

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Authors and Affiliations

  1. State Key Laboratory of Reliability and Intelligence of Electrical Equipment, Hebei University of Technology, Tianjin, 300130, China

    Zishuang Cheng, Xiaoming Zhang, Hui Zhang, Heyan Liu, Xuefang Dai, Guodong Liu & Guifeng Chen

  2. School of Materials Science and Engineering, Hebei University of Technology, Tianjin, 300130, China

    Zishuang Cheng, Xiaoming Zhang, Hui Zhang, Heyan Liu, Xuefang Dai, Guodong Liu & Guifeng Chen

  3. State Key Laboratory of Baiyunobo Rare Earth Resource Researches and Comprehensive Utilization, Baotou Research Institute of Rare Earths, Baotou, 014030, China

    Xiaoming Zhang & Heyan Liu

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  1. Zishuang Cheng
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Cheng, Z., Zhang, X., Zhang, H. et al. Two-dimensional auxetic pentagonal materials as water splitting photocatalysts with excellent performances. J Mater Sci 57, 7667–7679 (2022). https://doi.org/10.1007/s10853-022-07130-x

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