title: Nine new phosphorene polymorphs with non-honeycomb structures: a much extended family.
abstract: We predict a new class of monolayer phosphorus allotropes, namely, ε-P, ζ-P, η-P, and θ-P. Distinctly different from the monolayer α-P (black) and previously predicted β-P (Phys. Rev. Lett. 2014, 112, 176802), γ-P, and δ-P (Phys. Rev. Lett. 2014, 113, 046804) with buckled honeycomb lattice, the new allotropes are composed of P4 square or P5 pentagon units that favor tricoordination for P atoms. The new four polymorphs, together with five additional hybrid polymorphs, greatly enrich the phosphorene structures, and their stabilities are confirmed by first-principles calculations. In particular, the θ-P is shown to be equally stable as the α-P (black) and more stable than all previously reported phosphorene polymorphs. Prediction of nonvolatile ferroelastic switching and structural transformation among different polymorphs under strains points out their potential applications via strain engineering.
authors.affiliation: †School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan, Hubei 430074, China.
authors.forename: Menghao
authors.initials: M
authors.lastname: Wu
authors.affiliation: †School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan, Hubei 430074, China.
authors.forename: Huahua
authors.initials: H
authors.lastname: Fu
authors.affiliation: ‡Department of Chemistry and Biochemistry, Miami University, Oxford, Ohio 45056, United States.
authors.forename: Ling
authors.initials: L
authors.lastname: Zhou
authors.affiliation: †School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan, Hubei 430074, China.
authors.forename: Kailun
authors.initials: K
authors.lastname: Yao
authors.forename: Xiao Cheng
authors.initials: XC
authors.lastname: Zeng
keywords: Monolayer phosphorene polymorphs; first-principles calculations; non-honeycomb structures; nonvolatile ferroelastic switching