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Directional-dependent thickness and bending rigidity of phosphorene

Verma, Deepti and Hourahine, Benjamin and Frauenheim, Thomas and James, Richard D. and Dumitrică, Traian (2016) Directional-dependent thickness and bending rigidity of phosphorene. Physical Review B (Condensed Matter), 94 (12). ISSN 0163-1829

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Abstract

The strong mechanical anisotropy of phosphorene combined with the atomic-scale thickness challenges the commonly employed elastic continuum idealizations. Using objective boundary conditions and a density functional-based potential, we directly uncover the flexibility of individual α, β and γ phosphorene allotrope layers along an arbitrary bending direction. A correlation analysis with the in-plane elasticity finds that although a monolayer thickness cannot be defined in the classical continuum sense, an unusual orthotropic plate with a directional-dependent thickness can unambiguously describe the out-of-plane deformation of α and γ allotropes. Such decoupling of the in-plane and out-of-plane nanomechanics might be generic for two-dimensional materials beyond graphene.