Anisotropic Janus SiP2 Monolayer as a Photocatalyst for Water Splitting

Tong Yu; Cong Wang; Xu Yan; Guochun Yang; Udo Schwingenschlögl

doi:10.1021/acs.jpclett.0c03841

Anisotropic Janus SiP2 Monolayer as a Photocatalyst for Water Splitting

Tong Yu, Cong Wang, Xu Yan, Guochun Yang, Udo Schwingenschlögl

Research output: Contribution to journal › Article › peer-review

55 Scopus citations

Abstract

The design of materials meeting the rigorous requirements of photocatalytic water splitting is still a challenge. Anisotropic Janus 2D materials exhibit great potential due to outstandingly high photocatalytic efficiency. Unfortunately, these materials are scarce. By means of ab initio swarm-intelligence search calculations, we identify a SiP2 monolayer with Janus structure (i.e., out-of-plane asymmetry). The material turns out to be semiconducting with an indirect band gap of 2.39 eV enclosing the redox potentials of water. Notably, the oxygen and hydrogen evolution half reactions can happen simultaneously at the Si and P atoms, respectively, driven merely by the radiation-induced electrons and holes. The carrier mobility is found to be anisotropic and high, up to 10-4 cm2 V-1 s-1, facilitating fast transport of the photogenerated carriers. The SiP2 monolayer shows remarkably strong optical absorption in the visible-to-ultraviolet range of the solar spectrum, ensuring efficient utilization of the solar energy.

Original language	English (US)
Pages (from-to)	2464-2470
Number of pages	7
Journal	The Journal of Physical Chemistry Letters
DOIs	https://doi.org/10.1021/acs.jpclett.0c03841
State	Published - Mar 4 2021

Bibliographical note

KAUST Repository Item: Exported on 2021-03-08
Acknowledgements: The authors acknowledge funding from the Natural Science Foundation of China under 21873017 and 21573037, the Postdoctoral Science Foundation of China under grant 2013M541283, and the Natural Science Foundation of Jilin Province (20190201231JC). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). The work
was carried out at the National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1(A).

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General Materials Science

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10.1021/acs.jpclett.0c03841

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title = "Anisotropic Janus SiP2 Monolayer as a Photocatalyst for Water Splitting",

abstract = "The design of materials meeting the rigorous requirements of photocatalytic water splitting is still a challenge. Anisotropic Janus 2D materials exhibit great potential due to outstandingly high photocatalytic efficiency. Unfortunately, these materials are scarce. By means of ab initio swarm-intelligence search calculations, we identify a SiP2 monolayer with Janus structure (i.e., out-of-plane asymmetry). The material turns out to be semiconducting with an indirect band gap of 2.39 eV enclosing the redox potentials of water. Notably, the oxygen and hydrogen evolution half reactions can happen simultaneously at the Si and P atoms, respectively, driven merely by the radiation-induced electrons and holes. The carrier mobility is found to be anisotropic and high, up to 10-4 cm2 V-1 s-1, facilitating fast transport of the photogenerated carriers. The SiP2 monolayer shows remarkably strong optical absorption in the visible-to-ultraviolet range of the solar spectrum, ensuring efficient utilization of the solar energy.",

author = "Tong Yu and Cong Wang and Xu Yan and Guochun Yang and Udo Schwingenschl{\"o}gl",

note = "KAUST Repository Item: Exported on 2021-03-08 Acknowledgements: The authors acknowledge funding from the Natural Science Foundation of China under 21873017 and 21573037, the Postdoctoral Science Foundation of China under grant 2013M541283, and the Natural Science Foundation of Jilin Province (20190201231JC). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). The work was carried out at the National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1(A).",

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AU - Yu, Tong

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AU - Yan, Xu

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AU - Schwingenschlögl, Udo

N1 - KAUST Repository Item: Exported on 2021-03-08 Acknowledgements: The authors acknowledge funding from the Natural Science Foundation of China under 21873017 and 21573037, the Postdoctoral Science Foundation of China under grant 2013M541283, and the Natural Science Foundation of Jilin Province (20190201231JC). The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). The work was carried out at the National Supercomputer Center in Tianjin, and the calculations were performed on TianHe-1(A).

PY - 2021/3/4

Y1 - 2021/3/4

N2 - The design of materials meeting the rigorous requirements of photocatalytic water splitting is still a challenge. Anisotropic Janus 2D materials exhibit great potential due to outstandingly high photocatalytic efficiency. Unfortunately, these materials are scarce. By means of ab initio swarm-intelligence search calculations, we identify a SiP2 monolayer with Janus structure (i.e., out-of-plane asymmetry). The material turns out to be semiconducting with an indirect band gap of 2.39 eV enclosing the redox potentials of water. Notably, the oxygen and hydrogen evolution half reactions can happen simultaneously at the Si and P atoms, respectively, driven merely by the radiation-induced electrons and holes. The carrier mobility is found to be anisotropic and high, up to 10-4 cm2 V-1 s-1, facilitating fast transport of the photogenerated carriers. The SiP2 monolayer shows remarkably strong optical absorption in the visible-to-ultraviolet range of the solar spectrum, ensuring efficient utilization of the solar energy.

AB - The design of materials meeting the rigorous requirements of photocatalytic water splitting is still a challenge. Anisotropic Janus 2D materials exhibit great potential due to outstandingly high photocatalytic efficiency. Unfortunately, these materials are scarce. By means of ab initio swarm-intelligence search calculations, we identify a SiP2 monolayer with Janus structure (i.e., out-of-plane asymmetry). The material turns out to be semiconducting with an indirect band gap of 2.39 eV enclosing the redox potentials of water. Notably, the oxygen and hydrogen evolution half reactions can happen simultaneously at the Si and P atoms, respectively, driven merely by the radiation-induced electrons and holes. The carrier mobility is found to be anisotropic and high, up to 10-4 cm2 V-1 s-1, facilitating fast transport of the photogenerated carriers. The SiP2 monolayer shows remarkably strong optical absorption in the visible-to-ultraviolet range of the solar spectrum, ensuring efficient utilization of the solar energy.

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JF - The Journal of Physical Chemistry Letters

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Anisotropic Janus SiP2 Monolayer as a Photocatalyst for Water Splitting

Abstract

Bibliographical note

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UN SDGs

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