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Effect of nanoscale defects on the thermal conductivity of graphene

Research output: Contribution to journalArticlepeer-review

Published copy (DOI)


  • Mohammad Nasr Esfahani
  • Masoud Jabbari
  • Yongbing Xu
  • Costas Soutis


Publication details

JournalMaterials Today Communications
DateAccepted/In press - 1 Nov 2020
DateE-pub ahead of print - 10 Nov 2020
DatePublished (current) - Mar 2021
Number of pages8
Early online date10/11/20
Original languageEnglish


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.

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.

    Research areas

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

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