Thermal rectification in nozzle-like graphene/boron nitride nanoribbons: A molecular dynamics simulation

Maryam Zarghami Dehaghani, Fatemeh Molaei, Christos Spitas, Amin Hamed Mashhadzadeh

Research output: Journal PublicationArticlepeer-review

9 Citations (Scopus)


Innovations in manufacture of graphene-based nano-devices are principally the outcome of engineering of the nanostructure, while advanced nano-transistors, thermal logic nano-circuits, and thermal nano-diodes are multi-component tailor-made nanomaterials with precise molecular layout. To achieve such delicate graphene-based nanostructures, it is essential to optimize both materials and geometrical parameters. Herein we introduce nozzle-like graphene (G)/boron nitride (BN) nanostructures with very high unidirectional thermal rectification efficiency applying classical molecular dynamics (MD) simulations using Tersoff potential. A series of nozzle-like G/BN and BN/G nanoribbons with variable throat width, L (5–50 Å) and convergence angle, ϴ (20-90°) under average T = 300 K andΔT = 40 K (temperature differences between the thermal baths) situation were simulated to provide a complete image of thermal rectification for such nozzle-like nanostructures to be intended as thermal nano-diodes. Thermal conductivity and rectification analyses unveiled nozzle-like G/BN devices with a comparatively excellent unidirectional thermal rectification of ∼ 25%, at L = 40 Å and ϴ = 60°, which was conceptualized in view of phonon scattering perspective. We believe that the outcome of this survey would open new avenues in manufacturing tailor-made graphene-based nano-diodes.

Original languageEnglish
Article number111320
JournalComputational Materials Science
Publication statusPublished - May 2022
Externally publishedYes


  • Boron-nitride
  • Graphene
  • Molecular dynamic simulation
  • Nozzle-like nanoribbon
  • Thermal rectification

ASJC Scopus subject areas

  • Computer Science (all)
  • Chemistry (all)
  • Materials Science (all)
  • Mechanics of Materials
  • Physics and Astronomy (all)
  • Computational Mathematics


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