Abstract
We present a comprehensive characterization of Cyclo-graphyne (CGY), an emerging 2D carbon allotrope with a porous structure of sp- and sp(2)-hybridized carbon atoms. Using density functional theory, we systematically investigate its structural, energetic, dynamical, electronic, mechanical, optical, and vibrational properties. The calculated cohesive and formation energies are both comparable to those of other synthesized graphynes, confirming its energetic viability. Phonon dispersion calculations confirm its dynamical stability, while ab initio molecular dynamics simulations indicate thermal stability up to at least 1000 K. Electronic structure calculations reveal that CGY is a semimetal featuring two Dirac cones in its electronic structure. Mechanically, this material is highly compliant and isotropic, exhibiting a Young's modulus an order of magnitude lower than that of graphene. The optical spectrum reveals strong ultraviolet absorption and infrared reflectivity with an isotropic response, while the vibrational spectra show distinct Raman peaks and rich infrared activity. These properties position CGY as a promising candidate for future applications in areas such as gas capture and separation, flexible nanoelectronics, and optoelectronics.