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.
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