Computational investigation of high stability and solar-to-hydrogen efficiency in two-dimensional SiP, GeP, and SnP for enhanced photocatalytic water splitting

Abstract

Photocatalytic water splitting technology plays a pivotal role in addressing the energy crisis and environmental protection challenges. In this study, we conducted a first-principles computational investigation into the stability, electronic structures, and photocatalytic water splitting properties of three two-dimensional monolayers: SiP, GeP, and SnP. The results show that all the monolayers exhibit high mechanical, thermal, and dynamic stability across all domains. They also show semiconductor characteristics with band gaps of 2.50, 1.97, and 1.85 eV, and electron mobilities ranging from 1558.15 to 6243.65 cm2 V−1 s−1. Furthermore, these materials also possess well-aligned band edges to drive both the H+/H2 and O2/H2O reactions and exhibit a strong absorption coefficient of ∼105 cm−1, covering both ultraviolet and visible spectra. Notably, they also have moderate exciton binding energies (390–510 meV) and impressive solar-to-hydrogen efficiencies ranging from 8% to 13%. In conclusion, these three monolayers hold significant potential as novel candidates for nano-optoelectronics and photocatalytic water splitting applications.

Graphical abstract: Computational investigation of high stability and solar-to-hydrogen efficiency in two-dimensional SiP, GeP, and SnP for enhanced photocatalytic water splitting

Supplementary files

Article information

Article type
Paper
Submitted
28 Feb 2025
Accepted
05 May 2025
First published
13 May 2025

J. Mater. Chem. A, 2025, Advance Article

Computational investigation of high stability and solar-to-hydrogen efficiency in two-dimensional SiP, GeP, and SnP for enhanced photocatalytic water splitting

D. Chen, P. Fang, J. Bai, W. Fang, S. Chen and K. Jin, J. Mater. Chem. A, 2025, Advance Article , DOI: 10.1039/D5TA01657F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements