A new phase of phosphorus: the missed tricycle type red phosphorene

We predict a new two-dimensional allotrope of phosphorus, which we call red phosphorene, by restructuring the segments of the previously proposed blue and black phosphorenes. Its atomic and electronic structures as well as the thermodynamic and dynamic stabilities are systematically studied by first...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2015-07, Vol.27 (26), p.265301-265301
Main Authors: Zhao, T, He, C Y, Ma, S Y, Zhang, K W, Peng, X Y, Xie, G F, Zhong, J X
Format: Article
Language:English
Subjects:
crystal prediction
electronic properties
first-principles calculation
phosphorene allotropes
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Summary:We predict a new two-dimensional allotrope of phosphorus, which we call red phosphorene, by restructuring the segments of the previously proposed blue and black phosphorenes. Its atomic and electronic structures as well as the thermodynamic and dynamic stabilities are systematically studied by first-principles calculations. The results indicate that the red phosphorene is dynamically stable and possesses remarkably thermodynamical stability comparable to that of the black one. Because of the sp3-hybridization and the formation of a localized lone pair, red phosphorene is a semiconductor with an indirect band gap of about 1.96 eV, which can be effectively modulated by in-plane strains due to its wave-like configuration. We find that the red, black and blue phosphorenes show evident distinction in their layer thicknesses, surface work functions, and possible colors, based on which one can distinguish them in future experiments.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/27/26/265301