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

doi:10.1038/s41598-022-12168-7

Heat transfer through hydrogenated graphene superlattice nanoribbons: a computational study

Sci Rep. 2022 May 13;12(1):7966. doi: 10.1038/s41598-022-12168-7.

Authors

Maryam Zarghami Dehaghani¹, Sajjad Habibzadeh², Omid Farzadian³, Konstantinos V Kostas³, Mohammad Reza Saeb⁴, Christos Spitas³, Amin Hamed Mashhadzadeh⁵

Affiliations

¹ School of Chemical Engineering, College of Engineering, University of Tehran, Tehran, Iran.
² Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, Iran. sajjad.habibzadeh@mail.mcgill.ca.
³ Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, 010000, Nur-Sultan, Kazakhstan.
⁴ Department of Polymer Technology, Faculty of Chemistry, Gdańsk University of Technology, G. Narutowicza 11/12, 80-233, Gdańsk, Poland.
⁵ Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, 010000, Nur-Sultan, Kazakhstan. amin.hamed.m@gmail.com.

Abstract

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.