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Versatile Two-dimensional Silicon Diphosphide (SiP2) for Photocatalytic Water Splitting


The development of two-dimensional (2D) photocatalysts with excellent visible light absorption and favorable band alignment is critical for high-efficient water splitting. Here we systematically study the structural, electronic and optical properties for an experimentally unexplored 2D Silicon Diphosphide (SiP2) based on density functional theory (DFT). We find that the single-layer SiP2 is highly feasible to be obtained experimentally by mechanical cleavage and it is dynamically stable by analyzing its vibrational normal mode. Two dimensional SiP2 possesses a direct band gap of 2.25 eV, which is much smaller than more widely studied photocatalysts including titania (3.2 eV) and graphitic carbon nitride (2.7eV), thus displaying excellent ability for sunlight harvesting. Most interestingly, the position of the conduction band minimum (CBM) and valence band maximum (VBM) in 2D SiP2 fits perfectly water oxidation and reduction potentials, making it a potential new 2D material that is suitable as a photocatalyst for photo-electrochemical water splitting.

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Publication details

The article was received on 27 Oct 2017, accepted on 27 Feb 2018 and first published on 28 Feb 2018

Article type: Paper
DOI: 10.1039/C7NR07994J
Citation: Nanoscale, 2018, Accepted Manuscript
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    Versatile Two-dimensional Silicon Diphosphide (SiP2) for Photocatalytic Water Splitting

    S. K. M, C. Zhang, Y. Jiao, A. P. O'Mullane and A. Du, Nanoscale, 2018, Accepted Manuscript , DOI: 10.1039/C7NR07994J

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