期刊
JOURNAL OF MATERIALS CHEMISTRY C
卷 10, 期 45, 页码 17135-17144出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d2tc03445j
关键词
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资金
- National Natural Science Foundation of China
- Guizhou Science and Technology Foundation-ZK
- Graduate Research Fund Project of Guizhou Province
- Guizhou Kehe Talent
- [12164009]
- [5673]
- [YJSKYJJ [2021] 088]
The study suggests that GaPS2Se2 is a promising 2D material for photocatalytic water-splitting for hydrogen production, with stability and specific Young's modulus. The material exhibits a moderate direct bandgap and anisotropic carrier mobility, making it suitable for applications as a photocatalytic water splitting catalyst.
Considering the issues of energy shortage and global warming in the near future, developing sustainable and CO2 emission-free energy sources is necessary for industrialization and civilization. Pure hydrogen is a promising source of clean energy due to its high energy density and sustainable production. In this regard, using density functional theory calculations, a novel two-dimensional (2D) Janus material GaPS2Se2 is predicted to be a promising candidate for the photocatalytic water-splitting application to produce hydrogen. After ascertaining its stability, it was found that the new material shows an anisotropic Young's modulus (Poisson's ratio) of 9.04-29.09 N m(-1) (0.05-0.34). Notably, the GaPS2Se2 Janus material shows a moderate direct bandgap of 2.64 eV and anisotropic carrier mobilities for electrons (284.61/37.60 cm(2) V-1 S-1) and holes (528.83/550.63 cm(2) V-1 S-1), making it suitable for the photocatalytic water splitting catalyst. Interestingly, when applying strain-engineering modulation, the electronic properties, effect mass, and optical properties can be well-tuned. Importantly, both oxygen evolution and hydrogen evolution can spontaneously occur at pH = 3 and 2% tensile strain by calculating the Gibbs free energy of each intermediate. Through systematic investigations, the GaPS2Se2 monolayer is a promising candidate for electronics, photoelectronics, and photocatalytic water splitting applications.
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