Marcelo L. Pereira Júnior · Wiliam F. da Cunha · William F. Giozza · Rafael T. de Sousa Júnior · Luiz A. Ribeiro Júnior
Keywords: New 2D carbon allotrope Electronic structure Mechanical and thermal properties Density functional theory Reactive molecular dynamics 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, IridaGraphene (IG). IG is composed of fused rings containing 3-6-8 carbon atoms. Density functional theory calculations 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. 1.
Flatchem, 2023 · Fator de impacto 5,7.
DOI 10.1016/j.flatc.2023.100469