期刊
APPLIED SURFACE SCIENCE
卷 597, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2022.153707
关键词
Two-dimensional semiconductors; Photocatalytic water splitting; Built-in electric field; First-principles calculations
类别
资金
- National Natural Science Foundation of China [11665014]
- Yunnan Fundamental Research Projects [2019FI002, 202101AS070018, 202101AV070015, 202101AU070043]
- Yunnan Province Compu-tational Physics and Applied Science and Technology Innovation Team, Yunnan Ten-Thousand Talents Plan Young & Elite Talents Project
The introduction of two-dimensional photocatalysts for solar water splitting has attracted significant attention recently, due to their larger surface areas and shorter pathways for charge carriers compared to bulk counterparts. In this study, monolayers of Ag2S, Ag2Se, SAg4Se, SAg4Te, SeAg4Te and their heterostructures are proposed as promising overall-water-splitting photocatalysts based on first-principles calculations. These monolayers and their heterostructures possess direct band gaps and moderate band edges for overall water splitting, as well as built-in electric fields that can improve photocatalytic efficiency by suppressing electron-hole recombination.
Introduction of Two-Dimensional (2D) photocatalysts for solar water splitting has attracted significant attention in recent years, due to their considerably large surface areas and short pathways of charge carrier migration compared to their bulk counterparts. Herein, monolayers of Ag2S, Ag2Se, SAg4Se, SAg4Te, SeAg4Te and their heterostructures are predicted as promising overall-water-splitting photocatalysts according to first-principles calculations. Compared with Ag2S and Ag2Se monolayers, the Janus ones not only possess direct band gaps and moderate band edges for overall water splitting but also achieve the Janus-induced built-in electric fields of 0.14, 0.34 and 0.21 eV respectively, which could improve the photocatalytic efficiency via restraining the electron-hole recombination. Further investigations on their heterostructures show that they are also suitable for overall water splitting with enhanced optical absorbances and larger built-in electric fields. Our findings extend the scope of overall-water-splitting photocatalysts to monolayers of Ag2S, Ag2Se, SAg4Se, SAg4Te, SeAg4Te and their heterostructures, which is expected to inspire the experimental fabrications and relative investigations.
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