Width Dependent Elastic Properties of Graphene Nanoribbons.

George Kalosakas,Konstantinos Papagelis,Nektarios N Lathiotakis

doi:10.3390/ma14175042

Abstract

The mechanical response of graphene nanoribbons under uniaxial tension, as well as its dependence on the nanoribbon width, is presented by means of numerical simulations. Both armchair and zigzag edged graphene nanoribbons are considered. We discuss results obtained through two different theoretical approaches, viz. density functional methods and molecular dynamics atomistic simulations using empirical force fields especially designed to describe interactions within graphene sheets. Apart from the stress-strain curves, we calculate several elastic parameters, such as the Young’s modulus, the third-order elastic modulus, the intrinsic strength, the fracture strain, and the Poisson’s ratio versus strain, presenting their variation with the width of the nanoribbon.

Highlights

Since the isolation of graphene, the first atomically thin two-dimensional material realized experimentally, an enormous number of investigations have explored its fascinating properties
The strain response of zigzag edged nanoribbons (ZGNRs) and armchair edged nanoribbons (AGNRs) that are not passivated was studied by density functional theory (DFT) theoretical simulations at the GGA level and the PBE functional [89]
The mechanical response of graphene nanoribbons is quantified through the corresponding stress-strain curves

Summary

Introduction

Since the isolation of graphene, the first atomically thin two-dimensional material realized experimentally, an enormous number of investigations have explored its fascinating properties. Properties have been extensively studied both experimentally and theoretically. Various dynamical and structural properties of graphene have been examined [39,40,41,42], as well as the influence of different kinds of defects [43,44,45,46,47,48,49,50,51,52]. Graphene has been used in a number of devices and applications, for example, in integrated circuits [53], sensors/biosensors [54,55,56], detectors [57,58], etc

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Results

Conclusion