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Monolayer BP: A Promising Photocatalyst for Water Splitting with High Carrier Mobility

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A Correction to this article was published on 09 May 2023

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Abstract

Two-dimensional (2D) materials have unique properties, such as large specific surface area, short carrier migration path, excellent light absorption efficiency, etc., which make them more advantageous than three-dimensional (3D) materials in the field of photocatalysts for water splitting. However, finding 2D materials with suitable band edge location, high carrier mobility and water adsorption capacity, simultaneously, which affect the activity of photocatalyst, is not easy. In this work, based on hybrid density functional calculation, the geometric structure, electronic and optical properties of boron phosphide (BP) are investigated. It shows that monolayer BP is a direct bandgap semiconductor with its bandgap 1.35 eV. Remarkably, this 2D material possesses extremely high electron mobility ~ 8.46 × 104 cm2V−1 s−1 and large difference in hole/electron mobilities, which can effectively hinder the recombination of electrons and holes. The band edge position of monolayer BP is favorable during water splitting in the pH range of 3–4. However, under the modulation of tensile strains + 6%, the bandgap of monolayer BP increases greatly, the photocatalytic pH range could almost cover the whole acid environment from 1 to 6. Optical obsorption spectrum also indicate its vital optical absorption capacity in UV–visible region. Meanwhile, monolayer BP has excellent abilities of adsorption of H2O molecules. These study suggest that 2D BP is a remarkably promising material to be utilized in photocatalyst for water splitting.

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Funding

This work was supported by the National Natural Science Foundation of China (11904175, 61974068), the Natural Science Foundation of Jiangsu Province (BK20180740), Project funded by China Postdoctoral Science Foundation (BX20180145), Natural Science Foundation of Nanjing University of Posts and Telecomunications (NY221067).

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Authors and Affiliations

  1. College of Electronic and Optical Engineering & College of Flexible Electronics (Future Technology), Nanjing University of Posts and Telecommunications, Nanjing, 210023, China

    Tianlong Shi, Zicheng Zhang, Lan Meng, Chunsheng Liu & Xiaohong Yan

  2. New Energy Technology Engineering Laboratory of Jiangsu Province &, School of Science, Nanjing University of Posts and Telecommunications, Nanjing, 210023, China

    Wei Yan

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  1. Tianlong Shi
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  2. Wei Yan
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  3. Zicheng Zhang
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  4. Lan Meng
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Correspondence to Lan Meng or Chunsheng Liu.

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Shi, T., Yan, W., Zhang, Z. et al. Monolayer BP: A Promising Photocatalyst for Water Splitting with High Carrier Mobility. Catal Lett 154, 42–49 (2024). https://doi.org/10.1007/s10562-023-04291-5

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