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Issue 14, 2018
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Versatile two-dimensional silicon diphosphide (SiP2) for photocatalytic water splitting

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Abstract

The development of two-dimensional (2D) photocatalysts with excellent visible light absorption and favorable band alignment is critical for highly-efficient water splitting. Here we systematically study the structural, electronic and optical properties of an experimentally unexplored 2D Silicon Diphosphide (SiP2) based on density functional theory (DFT). We found that the single-layer SiP2 is highly feasible to obtain 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 those of more widely studied photocatalysts including titania (3.2 eV) and graphitic carbon nitride (2.7 eV), thus displaying excellent ability for sunlight harvesting. Most interestingly, the positions of the conduction band minimum (CBM) and valence band maximum (VBM) in 2D SiP2 fit perfectly the water oxidation and reduction potentials, making it a potential new 2D material that is suitable as a nanoscale photocatalyst for photo-electrochemical water splitting.

Graphical abstract: Versatile two-dimensional silicon diphosphide (SiP2) for photocatalytic 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, 2018,10, 6369-6374
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    Versatile two-dimensional silicon diphosphide (SiP2) for photocatalytic water splitting

    S. K. Matta, C. Zhang, Y. Jiao, A. O'Mullane and A. Du, Nanoscale, 2018, 10, 6369
    DOI: 10.1039/C7NR07994J

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