Optical Behavior of Rectangular Graphyne and Graphdiyne Sheets with Phenyl Building Blocks: A Density Functional Theory Study

In this study, we investigate recently reported rectangular graphyne and graphdiyne sheets, which are composed of units resembling phenyl rings interconnected by acetylenic chains, similar to hexagonal γ-graphyne. The optical properties of these sheets, referred to as rectangular γ-graphyne (rγ-GY) and rectangular γ-graphdiyne (rγ-GDY), have been studied by density functional theory. Their dielectric constants, absorption coefficients, optical conductivities, and transmission coefficients across a broad range of photon energies are calculated. Our findings reveal high dielectric constants of rγ-GY and rγ-GDY sheets. Their absorption spectra of these sheets, spanning from infrared to ultraviolet regions, indicate their potential as effective absorbers. Additionally, the transmission coefficients highlight high transparency of rγ-GY and rγ-GDY sheets, especially in the ultraviolet range. Overall, the optical properties of these materials suggest their promising applications in energy harvesting systems and optoelectronic devices.