Irida-Graphene: A New 2D Carbon Allotrope

TL;DR

Irida-Graphene is a newly proposed 2D carbon allotrope with unique structural, electronic, and optical properties, showing potential for optical applications and stability comparable to other 2D materials.

Contribution

This work introduces Irida-Graphene, a novel 2D carbon structure with detailed computational analysis of its stability and properties, expanding the landscape of 2D carbon materials.

Findings

IG is thermally and dynamically stable.

IG exhibits metallic behavior with a Dirac cone.

Optical activity is prominent in infrared and violet regions.

Abstract

Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Here, we propose a new 2D all-sp$^2$ carbon allotrope, named Irida-Graphene (IG), using a bottom-up approach. IG is composed of fused rings containing 3-6-8 carbon atoms. We employed density functional theory calculations and reactive (ReaxFF) molecular dynamics simulations to examine its mechanical, structural, electronic, and optical properties. Results showed that IG exhibits good dynamical and thermal stabilities. Its estimated elastic modulus varies between 80-113 GPa. IG is a metallic material and presents a Dirac cone above the Fermi level in the center of the band. The intense optical activity of IG is restricted to the infrared and violet regions. IG can act as a violet collector for photon energies of about 3.0 eV since it presents very low reflectivity and refractive index greater than one.