Issue 29, 2018

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

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

Supplementary files

Article information

Article type
Paper
Submitted
10 Ebr. 2018
Accepted
27 Mezh. 2018
First published
28 Mezh. 2018

Nanoscale, 2018,10, 13969-13975

Author version available

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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