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Issue 29, 2018
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Red phosphorus in its two-dimensional limit: novel clathrates with varying band gaps and superior chemical stabilities

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Abstract

First-principles calculations within density functional theory reveal the preferred structures of red phosphorus in the two-dimensional (2D) limit to be porous with intriguing structural, electronic, and chemical properties. These few-atomic-layer structures are stabilized as novel 2D clathrates with tunable pore sizes and varying semiconducting band gaps, labelled as V-Hex, P-Monoclinic, P-Hex, and V-Tetr in descending energetic stabilities. The cohesive energies of the 2D clathrates are all substantially higher than that of white phosphorus. More strikingly, the V-Hex structure is energetically as stable as black phosphorene, but possesses distinctly superior chemical stability when exposed to O2 due to the presence of a much higher activation barrier against chemisorption. We also exploit the salient properties of these 2D clathrates for their important application potentials, including serving as effective elemental photocatalysts for visible-light-driven water splitting, and as a new class of sieves for molecular separation and DNA sequencing.

Graphical abstract: Red phosphorus in its two-dimensional limit: novel clathrates with varying band gaps and superior chemical stabilities

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Publication details

The article was received on 10 Apr 2018, accepted on 27 Jun 2018 and first published on 28 Jun 2018


Article type: Paper
DOI: 10.1039/C8NR02877J
Citation: Nanoscale, 2018,10, 13969-13975
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    Red phosphorus in its two-dimensional limit: novel clathrates with varying band gaps and superior chemical stabilities

    Z. Zhu, P. Cui, X. Cai, M. Xia, Y. Jia, S. Zhang and Z. Zhang, Nanoscale, 2018, 10, 13969
    DOI: 10.1039/C8NR02877J

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