First Principles Study of Electro‐Optical Characteristics of Triazine‐Based Graphyne and Graphdiyne

Abstract

This manuscript explores the electronic and optical characteristics of triazine‐graphdiyne (TA‐GDY) and triazine‐ and 1,4‐diethynylbenzene graphyne (TA‐BGY). The sheets are characterized using the density functional theory (DFT) method. The findings show that both TA‐GDY and TA‐BGY sheets exhibit semiconducting behavior with direct bandgaps, making them potentially valuable for nanoelectronic applications. The optical properties reveal anisotropic behavior under different polarization conditions. The static dielectric constants of TA‐GDY and TA‐BGY are close to that of graphene. The optical conductivity of the sheets is on the order of 105 in the visible and ultraviolet regions. TA‐GDY and TA‐BGY sheets show efficient light transmission and high optical absorption and conductivity across the electromagnetic spectrum. These findings demonstrate the promise of TA‐GDY and TA‐BGY as innovative nitrogen‐carbon materials for inclusion in photovoltaic systems and applications necessitating defense against ultraviolet rays.