Sun-Graphyne: A New 2D Carbon Allotrope with Dirac Cones

Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. Here, we propose a new 2D carbon allotrope named Sun-Graphyne (S-GY). We used density functional theory and reactive molecular dynamics simulations to investigate its mechanical, structural, electronic, and optical properties. The results showed that S-GY exhibits good dynamical and thermal stabilities. Its formation energy and elastic moduli are -8.57 eV/atom and 262.37 GPa, respectively. S-GY is a semi-metal and presents two Dirac cones in its band structure. This material is transparent, and its intense optical activity is limited to the infrared region. Remarkably, the band structure of S-GY remains practically unchanged at even moderate strain regimes. As far as we know, this is the first 2D carbon allotrope to exhibit this behaviour.Comment: 17 pages, and 11 figure