E3S Web of Conferences (Jan 2022)

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

  • El Masfioui M.,
  • Bahsine S.,
  • Elbiyaali A.,
  • Allali F.

DOI
https://doi.org/10.1051/e3sconf/202233600048
Journal volume & issue
Vol. 336
p. 00048

Abstract

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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.

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