Electronic and nonlinear optical properties of doped/undoped graphene via coronene based models: a DFT study

Abstract

Coronene C24H12 can be considered as graphene nanoflakes. This aromatic hydrocarbon allows for detailed calculations and the rapid evaluation of a variety of doped structures while maintaining the periodic aromaticity of graphene. In this study, through density functional theory (DFT) at the B3LYP (BECKE 3-PARAMETER LEE-YANG-PARR) functional with a 6-31G (d) basis set, we have investigated the effects of substituting carbon atoms with B, N, and O on the electronic structure, linear and nonlinear optical properties of graphene. Therefore, we found that the bandgap varies as a function of the considered structure.