Directional-dependent thickness and bending rigidity of phosphorene

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

Research output: Contribution to journalArticle

7 Citations (Scopus)

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

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Nanomechanics
Orthotropic plates
Graphite
rigidity
Rigidity
Graphene
Elasticity
Monolayers
Anisotropy
Boundary conditions
orthotropic plates
continuums
decoupling
graphene
flexibility
elastic properties
boundary conditions
anisotropy
Direction compound

Keywords

  • phosphorene
  • atomic-scale thickness
  • nanomechanics

Cite this

Verma, Deepti ; Hourahine, Benjamin ; Frauenheim, Thomas ; James, Richard D. ; Dumitrică, Traian. / Directional-dependent thickness and bending rigidity of phosphorene. In: Physical Review B (Condensed Matter). 2016 ; Vol. 94, No. 12.
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Directional-dependent thickness and bending rigidity of phosphorene. / Verma, Deepti; Hourahine, Benjamin; Frauenheim, Thomas; James, Richard D.; Dumitrică, Traian.

In: Physical Review B (Condensed Matter), Vol. 94, No. 12, 121404(R), 13.09.2016.

Research output: Contribution to journalArticle

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T1 - Directional-dependent thickness and bending rigidity of phosphorene

AU - Verma, Deepti

AU - Hourahine, Benjamin

AU - Frauenheim, Thomas

AU - James, Richard D.

AU - Dumitrică, Traian

N1 - © 2016 American Physical Society.

PY - 2016/9/13

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N2 - 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.

AB - 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.

KW - phosphorene

KW - atomic-scale thickness

KW - nanomechanics

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