Issue 35, 2024

Irida-graphene phonon thermal transport via non-equilibrium molecular dynamics simulations

Abstract

Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed, and its reliable stability has been previously predicted. Irida-G is a flat sheet topologically arranged into 3-6-8 carbon rings exhibiting metallic and non-magnetic properties. In this study, we investigated the thermal transport properties of Irida-G using classical reactive molecular dynamics simulations. The findings indicate that Irida-G has an intrinsic thermal conductivity of approximately 215 W mK−1 at room temperature, significantly lower than that of pristine graphene. This decrease is due to characteristic phonon scattering within Irida-G's porous structure. Additionally, the phonon group velocities and vibrational density of states for Irida-G were analyzed, revealing reduced average phonon group velocities compared to graphene. The thermal conductivity of Irida-G is isotropic and shows significant size effects, transitioning from ballistic to diffusive heat transport regimes as the system length increases. These results suggest that while Irida-G has lower thermal conductivity than graphene, it still holds potential for specific thermal management applications, sharing characteristics with other two-dimensional materials.

Graphical abstract: Irida-graphene phonon thermal transport via non-equilibrium molecular dynamics simulations

Supplementary files

Article information

Article type
Paper
Submitted
28 Jun 2024
Accepted
10 Aug 2024
First published
22 Aug 2024

Nanoscale, 2024,16, 16430-16438

Irida-graphene phonon thermal transport via non-equilibrium molecular dynamics simulations

I. M. Felix, R. M. Tromer, L. D. Machado, D. S. Galvão, L. A. Ribeiro and M. L. Pereira, Nanoscale, 2024, 16, 16430 DOI: 10.1039/D4NR02669A

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