Elastic and plastic deformation of graphene, silicene, and boron nitride honeycomb nanoribbons under uniaxial tension: A first-principles density-functional theory study

TL;DR

This study investigates the elastic and plastic deformation behaviors of graphene, silicene, and boron nitride nanoribbons under uniaxial tension using first-principles density-functional theory, revealing property modifications and new structural formations.

Contribution

It provides a first-principles analysis of deformation in honeycomb nanoribbons, showing how strain affects electronic properties and predicts new atomic chain structures during plastic deformation.

Findings

Strain can close the band gap and induce Dirac fermion behavior.

Plastic deformation leads to irreversible structural changes and atomic chain formations.

Predicted atomic chains from BN and Si nanoribbons similar to those observed in graphene.

Abstract

This study of elastic and plastic deformation of graphene, silicene, and boron nitride (BN) honeycomb nanoribbons under uniaxial tension determines their elastic constants and reveals interesting features. In the course of stretching in the elastic range, the electronic and magnetic properties can be strongly modified. In particular, it is shown that the band gap of a specific armchair nanoribbon is closed under strain and highest valance and lowest conduction bands are linearized. This way, the massless Dirac fermion behavior can be attained even in a semiconducting nanoribbon. Under plastic deformation, the honeycomb structure changes irreversibly and offers a number of new structures and functionalities. Cagelike structures, even suspended atomic chains can be derived between two honeycomb flakes. Present work elaborates on the recent experiments [C. Jin, H. Lan, L. Peng, K. Suenaga, and S. Iijima, Phys. Rev. Lett. 102, 205501 (2009)] deriving carbon chains from graphene. Furthermore, the similar formations of atomic chains from BN and Si nanoribbons are predicted.