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

Research output: Contribution to journalArticlepeer-review


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 ([Formula: see text]) on the thermal conductivity of graphene/graphane superlattice nanoribbons using molecular dynamics simulation. The intrinsic thermal conductivity ([Formula: see text]) is demonstrated to be dependent on [Formula: see text]. The [Formula: see text] 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 [Formula: see text] = 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
Pages (from-to)7966
JournalScientific Reports
Issue number1
Publication statusPublished - May 13 2022


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