Irida-graphene: A new 2D carbon allotrope

Several 2D carbon-based materials have been computationally designed in the last years due to the success achieved by graphene. Using a bottom-up approach, we propose a new 2D all-sp2 carbon allotrope, Irida-Graphene (IG). IG is composed of fused rings containing 3-6-8 carbon atoms. Density functional theory calcu-lations and reactive (ReaxFF) molecular dynamics simulations were carried out to examine its mechanical, structural, electronic, and optical properties. DFT results showed that IG exhibits good dynamical and thermal stabilities. Its estimated elastic modulus is approximately 396 GPa. IG is a metallic non-magnetic 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.

Automated summary

This article introduces a new 2D carbon material called Irida-Graphene (IG), which was computationally designed using density functional theory calculations and reactive molecular dynamics simulations. The results show that IG exhibits good mechanical and thermal stabilities, with an estimated elastic modulus of approximately 396 GPa. It is a metallic non-magnetic material with a Dirac cone in the center of the band. IG has intense optical activity in the infrared and violet regions, making it a potential violet collector for photon energies of about 3.0 eV.