Anisotropic Ripple Deformation in Phosphorene

Abstract

Two-dimensional materials tend to become crumpled according to the Mermin-Wagner theorem, and the resulting ripple deformation may significantly influence electronic properties as observed in graphene and MoS2. Here we unveil by first-principles calculations a new, highly anisotropic ripple pattern in phosphorene, a monolayer black phosphorus, where compression induced ripple deformation occurs only along the zigzag direction in the strain range up to 10%, but not the armchair direction. This direction-selective ripple deformation mode in phosphorene stems from its puckered structure with coupled hinge-like bonding configurations and the resulting anisotropic Poisson ratio. We also construct an analytical model using classical elasticity theory for ripple deformation in phosphorene under arbitrary strain. The present results offer new insights into the mechanisms governing the structural and electronic properties of phosphorene crucial to its device applications.

J. Phys. Chem. Lett. 2015

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• Auxetic Black Phosphorus: A 2D Material with Negative Poisson's Ratio
• Large Electronic Anisotropy and Enhanced Chemical Activity of Highly Rippled Phosphorene
• An Analytic Study of Strain Engineering the Electronic Bandgap in Single-Layer Black Phosphorus
• Environmental Stability of Bismuthene: Oxidation Mechanism and Structural Stability of 2D Pnictogens
• Anisotropic buckling of few-layer black phosphorus
• 2D Black Phosphorus Carbide: Rippling and Formation of Nanotubes