Theoretical Investigation of Diameter Effects and Edge Configuration on the Optical Properties of Graphdiyne Nanotubes in the Presence of Electric Field

In this research, the structural, electronic and optical properties of armchair (ant) zigzag (znt) Graphdiyne nanotubes (GDY-NT) with different diameters were studied based on density functional theory (DFT). The computations done using SIESTA code, linear combination localized atomic orbitals (LCAO) method generalized gradient approximation (GGA). results from band structure analysis show that all these are semiconductor direct gap at gamma point. is clearly dependent nanotube diameter, by increasing decreased. Optical such as dielectric function; absorption coefficient, conductivity refractive index examined calculated for samples. functions have an inverse relationship diameter a gap. effect applying external electric field intensity 0.1 V/Å, 0.2 V/Å in direction x-axis (perpendicular to axis) structural features has been calculated.