Authors
Jiakang Yang, Kaihua Zhu, Jubo Peng, Rundong Wan, Yingyu Wang, Guocai Tian, Mengnie Li
Published in
Physical chemistry chemical physics : PCCP. Aug 12, 2026. Epub Aug 12, 2026.
Abstract
Developing two-dimensional photocatalysts with suitable band structures, efficient carrier transport, and favorable surface reaction activity is crucial for solar-driven water splitting. In this work, the photocatalytic performance of monolayer CdSnP2S6 was systematically investigated using first-principles calculations. The results show that CdSnP2S6 possesses good structural, thermal, dynamical, and mechanical stability. Electronic structure calculations reveal that monolayer CdSnP2S6 is an indirect semiconductor with suitable band-edge positions for overall water splitting. The pH-dependent band alignment further confirms that its conduction and valence band edges can straddle the water redox potentials over a broad pH range (0-14), indicating favorable thermodynamic feasibility under different reaction conditions. Optical absorption analysis shows that CdSnP2S6 exhibits strong light response in the visible-to-ultraviolet region, with a maximum absorption coefficient of about 5.20 × 105 cm-1. Surface reaction analysis suggests that S atoms serve as the main active sites for hydrogen evolution, and the hydrogen adsorption free energy can be significantly optimized under the photogenerated electric potential. Moreover, CdSnP2S6 exhibits a solar-to-hydrogen efficiency of 11.56%, exceeding the 10% benchmark for practical solar hydrogen production. These findings demonstrate that monolayer CdSnP2S6 is a promising two-dimensional photocatalyst for efficient overall water splitting.
PMID:
42581687
Bibliographic data and abstract were imported from PubMed on 12 Aug 2026.
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