Bimodal Grain-Size Scaling of Thermal Transport in Polycrystalline Graphene from Large-Scale Molecular Dynamics Simulations

Research output: Contribution to journalLetter


Research units

  • Universidade Federal do Rio Grande do Norte
  • Oakland University
  • Loughborough University
  • University of California at Davis


Grain boundaries in graphene are inherent in wafer-scale samples prepared by chemical vapor deposition. They can strongly influence the mechanical properties and electronic and heat transport in graphene. In this work, we employ extensive molecular dynamics simulations to study thermal transport in large suspended polycrystalline graphene samples. Samples of different controlled grain sizes are prepared by a recently developed efficient multiscale approach based on the phase field crystal model. In contrast to previous works, our results show that the scaling of the thermal conductivity with the grain size implies bimodal behavior with two effective Kapitza lengths. The scaling is dominated by the out-of-plane (flexural) phonons with a Kapitza length that is an order of magnitude larger than that of the in-plane phonons. We also show that, to get quantitative agreement with the most recent experiments, quantum corrections need to be applied to both the Kapitza conductance of grain boundaries and the thermal conductivity of pristine graphene, and the corresponding Kapitza lengths must be renormalized accordingly.


Original languageEnglish
Pages (from-to)5919−5924
Number of pages6
JournalNano Letters
Issue number10
Publication statusPublished - 6 Sep 2017
MoE publication typeA1 Journal article-refereed

    Research areas

  • thermal conductivity, Kapitza conductance, Kapitza length, polycrystalline graphene, molecular dynamics

ID: 15180057