Comparative Study of δ-Graphdiyne and δ-Graphyne: Insights into Structural Stability and Electronic and Optical Properties
Roya Majidi, Ahmad I. Ayesh
Abstract
A sheet of carbon atoms named δ-graphdiyne is suggested in the present study. The structural stability and electronic and optical features of δ-graphdiyne are evaluated using density functional theory (DFT) and compared to that of δ-graphyne. The cohesive energies infer that δ-graphdiyne is energetically close to δ-graphyne, and ab initio molecular dynamics simulations confirm the thermal stability of the sheets at room temperature. The dynamic stability of δ-graphdiyne is also confirmed. It is found that the optical properties of δ-graphdiyne are anisotropic. High dielectric constant and optical absorption in the wide energy range are observed for parallel polarization, while they are not considerable for perpendicular polarization in the same range of energy. The combination of electronic and optical properties makes these nanosheets proper for use in optoelectronic devices.