title: ψ-Phosphorene: a new allotrope of phosphorene.
abstract: 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 × 104cm2V-1s-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 H2with 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.
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China. jlyang@ustc.edu.cn.
authors.forename: Haidi
authors.initials: H
authors.lastname: Wang
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China. jlyang@ustc.edu.cn and Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
authors.forename: Xingxing
authors.initials: X
authors.lastname: Li
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China. jlyang@ustc.edu.cn.
authors.forename: Zhao
authors.initials: Z
authors.lastname: Liu
authors.affiliation: Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China. jlyang@ustc.edu.cn and Synergetic Innovation Center of Quantum Information & Quantum Physics, University of Science and Technology of China, Hefei, Anhui 230026, China.
authors.forename: Jinlong
authors.identifier: http://orcid.org/0000-0002-5651-5340
authors.initials: J
authors.lastname: Yang