Irida-Graphene Phonon Thermal Transport via Non-equilibrium Molecular Dynamics Simulations

TL;DR

This study investigates the thermal transport properties of the newly proposed 2D carbon allotrope Irida-Graphene using molecular dynamics simulations, revealing its lower thermal conductivity and size-dependent heat transport behavior.

Contribution

First detailed analysis of Irida-Graphene's thermal transport properties using molecular dynamics, highlighting its lower conductivity and size effects compared to graphene.

Findings

Irida-G has ~215 W/mK thermal conductivity at room temperature.

Thermal conductivity is isotropic and size-dependent.

Phonon velocities are reduced compared to graphene.

Abstract

Recently, a new 2D carbon allotrope called Irida-Graphene (Irida-G) was proposed. Irida-G consists of 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 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.