https://doi.org/10.1140/epjb/s10051-023-00486-2
Regular Article - Solid State and Materials; Semiconductors
Two-dimensional Janus AsXY (X = Se, Te; Y = Br, I) monolayers for photocatalytic water splitting
1
School of Physics and Electronics, Shandong Normal University, 250358, Jinan, China
2
Shandong Provincial Engineering and Technical Center of Light Manipulations and Institute of Materials and Clean Energy, Shandong Normal University, 250358, Jinan, China
e
yxb@sdnu.edu.cn
f
renjf@sdnu.edu.cn
Received:
13
October
2022
Accepted:
30
January
2023
Published online:
8
February
2023
Two-dimensional (2D) Janus materials exhibit great potential in photocatalytic applications for providing clean and renewable energy. Here, using the first principles calculations, we explore Janus AsXY (X = Se, Te; Y = Br, I) monolayers that have excellent stability and can be applied in photocatalytic water splitting. It is shown that all four Janus monolayers are indirect band-gap semiconductors with the bandgaps greater than 1.23 eV and their band edge positions straddle both sides of the water redox potential, which facilitates the prevention of carrier recombination. Meanwhile, AsXY monolayers exhibit excellent optical absorption both in the visible and the near-ultraviolet regions. Interestingly, the external potential applied to the AsXY monolayers can provide sufficient photoexcited carrier driving force for the oxygen evolution reaction and the hydrogen evolution reaction in an acidic environment. Therefore, our results reveal that Janus AsXY monolayers are promising candidates for optoelectronics and photocatalytic water splitting applications.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjb/s10051-023-00486-2.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
