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

Graphene’s success has led to the theoretical prediction and experimental synthesis of various 2D carbon-based allotropes. To explore mechanical, structural, electronic, optical properties 8-16-4 graphyne, we employed density functional theory using GGA/PBE approach, ab initio molecular dynamics (AIMD), classical reactive simulations. Our AIMD results indicate that this material demonstrates excellent dynamical thermal stabilities. It a formation energy −8.57 eV/atom an elastic moduli 262.37 GPa. Regarding its band structure, graphyne analogue is semimetal with two Dirac cones. also exhibits transparency intense activity in infrared region. Notably, structure remains practically unchanged at moderate strain regimes. our knowledge, first known carbon allotrope exhibit such behavior.