Graphene-carbon nitride interface-geometry effects on thermal rectification: A molecular dynamics simulation

O. Farzadian, C. Spitas, K. V. Kostas

Research output: Journal PublicationArticlepeer-review

14 Citations (Scopus)


In this paper we expand our previous study on phonon thermal rectification (TR) exhibited in a hybrid graphene-carbon nitride system (G−C3N) to investigate the system's behavior under a wider range of temperature differences, between the two employed baths, and the effects of media-interface geometry on the rectification factor. Our simulation results reveal a sigmoid relation between TR and temperature difference, with a sample-size depending upper asymptote occurring at generally large temperature differences. The achieved TR values are significant and go up to around 120% for ΔT = 150 K. Furthermore, the consideration of varying media-interface geometries yields a non-negligible effect on TR and highlights areas for further investigation. Finally, calculations of Kapitza resistance at the G-C3N interface are performed for assisting us in the understanding of interface-geometry effects on TR.

Original languageEnglish
Article number215403
Issue number21
Publication statusPublished - 21 May 2021
Externally publishedYes


  • Graphene-C3N interface
  • Molecular dynamics
  • Thermal rectification

ASJC Scopus subject areas

  • Bioengineering
  • Chemistry (all)
  • Materials Science (all)
  • Mechanics of Materials
  • Mechanical Engineering
  • Electrical and Electronic Engineering


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