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- W2596428775 abstract "Harvesting solar energy for artificial photosynthesis is an emerging area in alternative energy research. In the present article, we have investigated the photocatalytic properties of single-layer group IV–VI monochalcogenides, MXs (M = Ge, Si, Sn and X = S, Se) based on first-principles electronic structure calculations. Our dispersion corrected DFT calculations show that these materials have moderate cohesive energies (<120 meV/atom), which are indicative of favorable isolation of MX monolayers by mechanical, sonicated, or liquid-phase exfoliation. The calculated band gaps using hybrid density functional method (HSE06) reveal that all of the MXs show larger band gaps than the minimum energy required for the water splitting reaction (1.23 eV). Considering band edge alignments, all the MXs other than SiS have an acceptable alignment of conduction band minima but not the valence band maxima. We have evaluated the overpotentials for both oxygen and hydrogen evolution reactions. Interestingly, considering co..." @default.
- W2596428775 created "2017-03-23" @default.
- W2596428775 creator A5008238516 @default.
- W2596428775 creator A5058440872 @default.
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- W2596428775 date "2017-03-29" @default.
- W2596428775 modified "2023-09-29" @default.
- W2596428775 title "Monolayer Group IV–VI Monochalcogenides: Low-Dimensional Materials for Photocatalytic Water Splitting" @default.
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- W2596428775 doi "https://doi.org/10.1021/acs.jpcc.6b12080" @default.
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