Red phosphorus in its two-dimensional limit: novel clathrates with varying band gaps and superior chemical stabilities. Issue 29 (16th July 2018)

• Record Type: Journal Article
• Authors: Zhu, Zhili; Cui, Ping; Cai, Xiaolin; Xia, Mengjiao; Jia, Yu; Zhang, Shengbai; Zhang, Zhenyu
• Is Part Of: Nanoscale. Volume 10:Issue 29(2018)
• Page Start: 13969
• Page End: 13975
• Publication Date: 2018-07-16
• Subjects: Nanoscience -- Periodicals; Nanotechnology -- Periodicals; 620.505
• DOI: 10.1039/c8nr02877j
• Languages: English
• ISSNs: 2040-3364

Abstract

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. 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.