Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 122, Issue 49, Pages 27803-27810Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.8b07692
Keywords
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Funding
- National Key Research and Development Program of China [2016YFA0301200]
- National Natural Science Foundation of China [21433006, 21833004, 11774201]
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Using first-principles calculations, we show that a two-dimensional van der Waals (vdW) InSe/GaTe heterobilayer (HBL) can serve as a potential visible-light driven photocatalyst for water splitting to produce hydrogen, which notably improves the photocatalytic performance over that of isolated InSe and GaTe monolayers. The type-II band alignment and high carrier mobility of the InSe/GaTe HBL facilitate the spatial separation of photogenerated carriers and thus enhance the photocatalytic efficiency. Meanwhile, the separate absorption of H+ and OH- on the surfaces of InSe/GaTe HBL is beneficial to the photocatalytic redox reactions. Moreover, InSe/GaTe HBL can significantly extend the range of light harvesting from visible light to infrared light. The predicted maximum power conversion efficiency achieved is 12.3%. These results indicate the InSe/GaTe HBL is a promising photocatalyst for water splitting.
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