Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study

Maryam Zarghami Dehaghani, Sajjad Habibzadeh, Omid Farzadian, Konstantinos V Kostas, Mohammad Reza Saeb, Christos Spitas, Amin Hamed Mashhadzadeh

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9 Citations (Scopus)


Optimization of thermal conductivity of nanomaterials enables the fabrication of tailor-made nanodevices for thermoelectric applications. Superlattice nanostructures are correspondingly introduced to minimize the thermal conductivity of nanomaterials. Herein we computationally estimate the effect of total length and superlattice period (lp) on the thermal conductivity of graphene/graphane superlattice nanoribbons using molecular dynamics simulation. The intrinsic thermal conductivity (κ) is demonstrated to be dependent on lp. The κ of the superlattice, nanoribbons decreased by approximately 96% and 88% compared to that of pristine graphene and graphane, respectively. By modifying the overall length of the developed structure, we identified the ballistic-diffusive transition regime at 120 nm. Further study of the superlattice periods yielded a minimal thermal conductivity value of 144 W m−1 k−1 at lp = 3.4 nm. This superlattice characteristic is connected to the phonon coherent length, specifically, the length of the turning point at which the wave-like behavior of phonons starts to dominate the particle-like behavior. Our results highlight a roadmap for thermal conductivity value control via appropriate adjustments of the superlattice period.

Original languageEnglish
Article number7966
JournalScientific Reports
Issue number1
Publication statusPublished - Dec 2022

ASJC Scopus subject areas

  • General


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