Red phosphorus in its two-dimensional limit: novel clathrates with varying band gaps and superior chemical stabilities.
Nanoscale
; 10(29): 13969-13975, 2018 Aug 07.
Article
in En
| MEDLINE
| ID: mdl-30009303
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.
Full text:
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Collection:
01-internacional
Database:
MEDLINE
Language:
En
Journal:
Nanoscale
Year:
2018
Document type:
Article