Two-dimensional SiMI4(M = Ge, Sn) monolayers as visible-light-driven photocatalyst of hydrogen production

Ze-Hua Liu; Chuan-Lu Yang; Mei-Shan Wang; Xiao-Guang Ma

doi:10.1016/j.saa.2021.120013

Two-dimensional SiMI₄(M = Ge, Sn) monolayers as visible-light-driven photocatalyst of hydrogen production

Spectrochim Acta A Mol Biomol Spectrosc. 2021 Nov 15:261:120013. doi: 10.1016/j.saa.2021.120013. Epub 2021 May 25.

Authors

Ze-Hua Liu¹, Chuan-Lu Yang², Mei-Shan Wang¹, Xiao-Guang Ma¹

Affiliations

¹ School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, People's Republic of China.
² School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, People's Republic of China. Electronic address: ycl@ldu.edu.cn.

PMID: 34119771
DOI: 10.1016/j.saa.2021.120013

Abstract

Two-dimensional (2D) materials of SiMI₄(M = Ge, Sn) monolayers are identified as promising visible-light-driven photocatalyst for hydrogen evolution reaction by DFT calculations. The dynamical and thermal stabilities of the two monolayers are confirmed by the phonon dispersion calculations and ab initiomolecular dynamics (AIMD) simulations, respectively.The results show that the two 2D materials have indirect bandgaps of 2.45 and 2.43 eV, and the band edges can match the hydrogen evolution reaction conditions. Absorption spectra show that the monolayers respond tovisible light and can be tuned by different strains.Besides, the hole and electron mobilitiesare different, which is beneficial for photoelectronic performance. The mechanisms of the hydrogen evolution reaction and the direct water splitting process are also explored. The calculational results support the promising applications of SiMI₄(M = Ge, Sn) monolayers asvisible-light-driven photocatalyst of hydrogen production.

Keywords: Hydrogen evolution reaction; Mobility; Monolayer; Strain engineering photocatalytic water splitting.