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Issue 3, 2017
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ψ-Phosphorene: a new allotrope of phosphorene

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Based on the crystal structure prediction, we propose a new allotrope of phosphorene, ψ-phosphorene (ψ-P), with a porous structure, which is both thermally and dynamically stable in comparison with the previously reported allotropes. Due to its unique atom configuration, ψ-P has highly orientation-dependent mechanical properties and excellent flexibility. Calculations using the HSE functional predict that ψ-P is semiconducting with an indirect band gap of 1.57 eV and possesses anisotropic transport properties. Particularly, the electron mobility along the x-direction is up to 1.3 × 104 cm2 V−1 s−1, which is comparable with that of black phosphorene. Considering its intrinsic porous structure, the performance of monolayer ψ-P as a gas purification membrane was investigated. The calculation demonstrates that ψ-P could be used for hydrogen purification from the mixture of CH4, CO2, N2, CO, and H2 with high selectivity. Furthermore, combining a suitable band gap with high carrier mobility, a MoSe2/ψ-P van der Waals heterojunction is predicted to be a good solar cell material, whose power conversion efficiency is estimated up to 20.26%. Finally, we demonstrated that the Au(110) surface could be a suitable substrate for the synthesis of ψ-P.

Graphical abstract: ψ-Phosphorene: a new allotrope of phosphorene

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Article information

21 Nov 2016
19 Dec 2016
First published
19 Dec 2016

Phys. Chem. Chem. Phys., 2017,19, 2402-2408
Article type

ψ-Phosphorene: a new allotrope of phosphorene

H. Wang, X. Li, Z. Liu and J. Yang, Phys. Chem. Chem. Phys., 2017, 19, 2402
DOI: 10.1039/C6CP07944J

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