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

Felix I.M.; Tromer R.M.; Machado L.D.; Galvao D.S.; Ribeiro L.A.; Pereira M.L.

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

Tipo

Artigo

Data de publicação

2024

Periódico

Nanoscale

Citações (Scopus)

1

Autores

Felix I.M.
Tromer R.M.
Machado L.D.
Galvao D.S.
Ribeiro L.A.
Pereira M.L.

Resumo

© 2024 The Royal Society of Chemistry.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.

Assuntos Scopus

Carbon allotropes , Carbon rings , Dynamics simulation , Equilibrium molecular dynamics , Flat sheets , Graphenes , Group velocities , Non equilibrium , Phonon thermal transport , Thermal