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Due to the success achieved by graphene, several 2D carbon-based allotropeswere theoretically predicted and experimentally synthesized. We used densityfunctional theory and reactive molecular dynamics simulations to investigatethe mechanical, structural, electronic, and optical properties of 8-16-4Graphyne. The results showed that this material exhibits good dynamical andthermal stabilities. Its formation energy and elastic moduli are -8.57 eV/atomand 262.37 GPa, respectively. This graphyne analogue is a semi-metal andpresents two Dirac cones in its band structure. Moreover, it is transparent,and its intense optical activity is limited to the infrared region. Remarkably,the band structure of 8-16-4 Graphyne remains practically unchanged at evenmoderate strain regimes. As far as we know, this is the first 2D carbonallotrope to exhibit this behavior.

On the Mechanical, Electronic, and Optical Properties of 8-16-4 Graphyne: A 2D Carbon Allotrope with Dirac Cones