Exploring stable photocatalysts with superior optical absorption and high energy conversion efficiency is the key to water splitting. By means of the first-principles calculations, we report a ternary Sn2S2P4 monolayer with excellent stabilities. Remarkably, the material presents an indirect bandgap of 1.77 eV with the band edge perfectly crossing the redox potential of water. Monolayer Sn2S2P4 exhibits noticeable optical absorption and photocurrent density in the visible range and has adequate driving forces to trigger overall water splitting. Anisotropic and high carrier mobility facilitate the fast transport of photogenerated carriers. Moreover, a solar-to-hydrogen efficiency that reaches as high as 17.51% is theoretically predicted, thereby indicating that the Sn2S2P4 monolayer is a promising candidate for overall photocatalytic water splitting.
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4 October 2021
Research Article|
October 05 2021
First principles study of photoelectrochemical water splitting in monolayer Sn2S2P4 with high solar-to-hydrogen efficiency
Special Collection:
Materials for Renewable Fuels Production
Yu-Liang Liu
;
Yu-Liang Liu
1
Institute of Atomic and Molecular Physics, Jilin University
, Changchun 130012, China
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Xin-Xin Jiang;
Xin-Xin Jiang
2
School of Physics, State Key Laboratory of Crystal Materials, Shandong University
, Jinan 250100, China
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Bo Li;
Bo Li
1
Institute of Atomic and Molecular Physics, Jilin University
, Changchun 130012, China
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Ying Shi
;
Ying Shi
a)
1
Institute of Atomic and Molecular Physics, Jilin University
, Changchun 130012, China
a)Authors to whom correspondence should be addressed: shi_ying@jlu.edu.cn; liuds@sdu.edu.cn; and ycl@ldu.edu.cn
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De-Sheng Liu
;
De-Sheng Liu
a)
2
School of Physics, State Key Laboratory of Crystal Materials, Shandong University
, Jinan 250100, China
a)Authors to whom correspondence should be addressed: shi_ying@jlu.edu.cn; liuds@sdu.edu.cn; and ycl@ldu.edu.cn
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Chuan-Lu Yang
Chuan-Lu Yang
a)
3
School of Physics and Optoelectronic Engineering, Ludong University
, Yantai 26425, China
a)Authors to whom correspondence should be addressed: shi_ying@jlu.edu.cn; liuds@sdu.edu.cn; and ycl@ldu.edu.cn
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a)Authors to whom correspondence should be addressed: shi_ying@jlu.edu.cn; liuds@sdu.edu.cn; and ycl@ldu.edu.cn
Note: This paper is part of the APL Special Collection on Materials for Renewable Fuels Production.
Appl. Phys. Lett. 119, 143102 (2021)
Article history
Received:
July 30 2021
Accepted:
September 20 2021
Citation
Yu-Liang Liu, Xin-Xin Jiang, Bo Li, Ying Shi, De-Sheng Liu, Chuan-Lu Yang; First principles study of photoelectrochemical water splitting in monolayer Sn2S2P4 with high solar-to-hydrogen efficiency. Appl. Phys. Lett. 4 October 2021; 119 (14): 143102. https://doi.org/10.1063/5.0065169
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