Journal
APPLIED SURFACE SCIENCE
Volume 591, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.apsusc.2022.153198
Keywords
Photocatalysis; First-principles calculations; Two-dimensional; Van der Waals heterostructures; Visible light
Categories
Funding
- Natural Science Foundation of China [12004192]
- Natural Science Foundation of Jiangsu Province [BK20190741]
- Natural Science Foundation of Shandong Province [ZR2020QF104]
- Natural Science Foundation of the Jiangsu Higher Education Institutions of China [19KJB140015]
- NUPT-SF [NY219033, NY220039]
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In this study, a newly designed 2D GaP/GaAs van der Waals heterostructure-based photocatalyst was developed for efficient water splitting. The GaP/GaAs vdW heterostructure exhibited tunable electronic properties, high optical absorption, and intrinsic electric field, enabling spontaneous generation of electron-hole separators. The constructed devices showed high thermodynamic stability and demonstrated potential for achieving high efficiency water-splitting photocatalyst.
Two-dimensional (2D) photocatalysts are promising alternatives to traditional 3D metal oxides. However, it is still a great challenge to surmount the limitation restricted by the 2D photocatalytic bandgap together with the band edge position. Herein, we have newly designed 2D GaP/GaAs van der Waals (vdW) heterostructure-based photocatalyst for water splitting and examined the corresponding operating mechanism. Firstly, the tunable electronic, higher carrier mobilities, and excellent optical properties of XP/XAs (X = Ga, In) vdW hetero-structures and single-layer counterparts are introduced based on density functional theory. Specially, the GaP/GaAs vdW heterostructure with direct bandgap exhibits more noticeable optical absorption than the single-layer counterparts. Secondly, intrinsic electric field can be obtained in GaP/GaAs vdW heterostructure and the excited electrons and holes of GaP/GaAs vdW heterostructure are present in opposite layers, demonstrating that the GaP/GaAs vdW heterostructure can spontaneously generate the electron-hole separators. Thirdly, the thermo-dynamic stability of GaP/GaAs vdW heterostructure has been confirmed, which shows high potential for experimental implementation. Finally, due to the superior characteristics, GaP/GaAs vdW heterostructure has been constructed for the photocatalytic water-splitting. Importantly, the photoexcited electrons of GaP/GaAs vdW heterostructure can spontaneously induce hydrogen half reaction without sacrificial reagents. Moreover, the driving force in oxidation half reaction of GaP/GaAs vdW heterostructure can be greatly boosted under light illumination. Our constructed 2D-vdW-semiconductors-based devices provide a promising strategy to achieve high efficiency water-splitting photocatalyst.
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