Mechanical properties of Graphene Nanoribbons

TL;DR

This study explores the mechanical, electronic, and structural properties of zigzag graphene nanoribbons under small uniaxial stress using DFT, revealing high Young's modulus and stable electronic features suitable for nano-electronics.

Contribution

It provides new insights into the elastic behavior and electronic stability of graphene nanoribbons under stress, highlighting their potential for nano-electronic applications.

Findings

Young's modulus is higher than in graphene and nanotubes

Edge bond reconstruction affects nanostructure hardness

Electronic structure remains stable under linear elastic strain

Abstract

Herein, we investigate the structural, electronic and mechanical properties of zigzag graphene nanoribbons upon the presence of stress applying Density Functional Theory within the GGA-PBE approximation. The uniaxial stress is applied along the periodic direction, allowing a unitary deformation in the range of +/- 0.02%. The mechanical properties show a linear-response within that range while the non-linear dependence is found for higher strain. The most relevant results indicate that Young's modulus is considerable higher than those determined for graphene and carbon nanotubes. The geometrical reconstruction of the C-C bonds at the edges hardness the nanostructure. Electronic structure features are not sensitive to strain in this linear elastic regime, being an additional promise for the using of carbon nanostructures in nano-electronic devices in the near future.