Dodecanophene: A novel 2D carbon allotrope with untunable metallic behavior under stress

The appeal of 2D carbon allotropes lies in their extraordinary optical and mechanical properties, paving the way for advancements in optoelectronics. This study introduces a novel planar 2D carbon allotrope, Dodecanophene, composed of rings with 3-6-12 atoms. Its mechanical, electronic, and optical characteristics are discussed using density functional theory and ab initio molecular dynamics simulations. This material demonstrates intrinsic metallic behavior with low formation energy, indicating stability under thermal and mechanical stresses. Its band structure reveals one Dirac cone, which is untunable when the material is subjected to moderate and high uniaxial strains. Dodecanophene preserves its Dirac cone even under significant deformation. It also displays mechanical and optical anisotropy (Young's modulus ranging from 356.98 to 553.81 GPa), with intense optical activity within the infrared, visible, and ultraviolet spectra.