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Design of GaN/Janus-WSSe vdW heterostructure for photocatalytic water splitting: ab initio calculations

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Abstract

In this paper, we systematically designed vdW heterostructures by stacking the GaN and Janus-WSSe monolayer and chose the structure that has potential to be used as photocatalysts of water splitting for further investigation. By applying a biaxial strain, the electronic, optical and photocatalytic properties of this heterostructure were investigated to explore whether it is suitable for photocatalyst of water splitting. Results show the heterostructure show a type II band alignment under a − 2% strain, and the band gap is 2.26 eV which is fit to absorb solar light. The band edge of it straddles the water redox potentials at pH = 7. And the absorption coefficient in the visible and UV light region is large, especially for ultraviolet light. In a word, this GaN/Janus-WSSe vdW heterostructure under a − 2% biaxial external strain is a potential solar photocatalyst for water splitting at pH = 7.

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Authors and Affiliations

  1. College of School, Sichuan Agricultural University, Dujiangyan, 611830, China

    Liu Jiankang

  2. College of Science, Sichuan Agricultural University, Dujiangyan, 611830, China

    Liu Cheng, Jiang Bing, Ji Zhenyi & Hong Sheng

  3. College of Resources and Environmental Engineering, Sichuan Water Conservancy College, Dujiangyan, 611830, China

    Liang Jie

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  1. Liu Jiankang
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Jiankang, L., Cheng, L., Jie, L. et al. Design of GaN/Janus-WSSe vdW heterostructure for photocatalytic water splitting: ab initio calculations. J. Korean Phys. Soc. 82, 1180–1186 (2023). https://doi.org/10.1007/s40042-023-00782-1

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