Directional-dependent thickness and bending rigidity of phosphorene

Deepti Verma, Benjamin Hourahine, Thomas Frauenheim, Richard D. James, Traian Dumitrică

Research output: Contribution to journalArticle

11 Citations (Scopus)
58 Downloads (Pure)

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.
Original languageEnglish
Article number121404(R)
Number of pages5
JournalPhysical Review B (Condensed Matter)
Volume94
Issue number12
DOIs
Publication statusPublished - 13 Sep 2016

Keywords

  • phosphorene
  • atomic-scale thickness
  • nanomechanics

Research Output

  • 11 Citations
  • 1 Software

dftbplus/dftbplus [DFTB+]: Release 17.1

Aradi, B. & Hourahine, B., 16 Jun 2017

Research output: Non-textual formSoftware

Open Access

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