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Tunable hydrogen evolution activity of black antimony–phosphorus monolayers via strain engineering: a first-principles calculation

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Abstract

The HER activity and related electronic properties of monolayer binary V–V compound SbP under the biaxial strains are discussed by employing the first-principles calculations based on DFT. It is found that different compressive and tensile strains would modulate the ΔGH*, εLUS partial charge density affecting the HER activity, and band structures of phosphorene for electrocatalysis. Particularly, as the ΔGH* decreases, the HER activity of strained SbP is improved under the compressive strains. Importantly, in the condition of applying − 6% strain, the value of ΔGH* reduced to 0.27 eV and transfers to metallic feature. In the other conditions, the bandgaps of systems under strains are indirect semiconductors. Comparing with strained-free case, the larger partial charge density of εLUS on the surface of SbP illustrates the more H adsorption sites for electrocatalysis. Moreover, the HER activity is related to the partial charge density of εLUS rather than the εLUS site. The presentation reveals that strain would effectively modulate the HER performances for electrocatalysis. It is expected to provide further understanding in practical applications.

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Data availability

The data that support the findings of this study are available from the corresponding author upon reasonable request.

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Acknowledgements

This work was supported by the grants from Provincial Natural Science Foundation of Hunan (No. 2022JJ30553), Scientific Research Fund of Hunan Provincial Education Department (No. 21A0080), Hunan Key Laboratory of Two-Dimensional Materials (No. 2018TP1010), as well as the Program for Changjiang Scholars and Innovative Research Team in University (IRT_17R91).

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Authors and Affiliations

  1. School of Physics and Optoelectronic, Hunan Key Laboratory for Micro-Nano Energy Materials and Devices, Xiangtan University, Hunan, 411105, People’s Republic of China

    Shenrui Zhang, Fei Liu, Ying Shu, Zongyu Huang, Huating Liu, Xiongxiong Xue, Xiang Qi & Jianxin Zhong

  2. School of Electrical and Electronic Engineering, Wuhan Polytechnic University, Wuhan, 430023, People’s Republic of China

    Huating Liu

  3. Hunan Key Laboratory of Two-Dimensional Materials, Hunan University, Changsha, 410082, People’s Republic of China

    Zongyu Huang

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  1. Shenrui Zhang
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Zhang, S., Liu, F., Shu, Y. et al. Tunable hydrogen evolution activity of black antimony–phosphorus monolayers via strain engineering: a first-principles calculation. Appl. Phys. A 129, 340 (2023). https://doi.org/10.1007/s00339-023-06566-5

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