Effect of nanoscale defects on the thermal conductivity of graphene

Mohammad Nasr Esfahani*, Masoud Jabbari, Yongbing Xu, Costas Soutis

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


There are remarkable theoretical efforts geared towards understanding the impact of fabrication-induced defects on the operational behaviour of a single layer graphene. These studies have been focused mainly on atomic defects, while nanoscale pinholes and patches of two layers thick (bilayer) attached on a monolayer graphene are inevitable during the synthesis process. In this work the influence of these nanoscale defects on the graphene thermal conductivity is studied via non-equilibrium molecular dynamics simulations. The thermal conductivity of a single layer zigzag and armchair oriented graphene is modelled capturing the effect of voids and bilayer imperfections. A single layer graphene sheet with a size of 50 nm × 10 nm is analysed having an elliptical defect of up to 6 nm (major axis). Our results exhibit a reduction of over 20% in thermal conductivity with increasing temperature and about 75% drop with increasing void size. The decrease in the thermal conductivity is 15% for the single layer graphene with a bilayer defect of 6 nm in diameter. This study demonstrates a dramatic influence of defect shape on the thermal conductivity of graphene, where defects with elliptical shapes demonstrate a higher thermal transfer in graphene compared to circular ones. This work provides a guideline of how to quantify the effect of fabrication induced defects on thermal conductivity of graphene.

Original languageEnglish
Article number101856
Number of pages8
JournalMaterials Today Communications
Early online date10 Nov 2020
Publication statusPublished - 1 Mar 2021

Bibliographical note

© 2020 Elsevier Ltd. This is an author-produced version of the published paper. Uploaded in accordance with the publisher’s self-archiving policy.


  • Bilayer
  • Graphene
  • Molecular dynamics
  • Pinhole
  • Thermal conductivity

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