| Issue |
E3S Web Conf.
Volume 336, 2022
The International Conference on Energy and Green Computing (ICEGC’2021)
|
|
|---|---|---|
| Article Number | 00048 | |
| Number of page(s) | 8 | |
| DOI | https://doi.org/10.1051/e3sconf/202233600048 | |
| Published online | 17 January 2022 | |
Electronic and nonlinear optical properties of doped/undoped graphene via coronene based models: a DFT study
Fundamental and Applied physics Laboratory-Safi physics department, Polydisciplanary Faculty, Cadi Ayyad University, BP 4162, Sidi Bouzid, Safi, Morocco.
corresponding author: Mohamed El Masfioui Tel +212 689668557 Email Address: elmasfiouimohamed1@gmail.com
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.
Key words: DFT / Graphene Coronene / doping Nonlinear optical properties Electronic properties Polarizability Hyperpolarizability
© The Authors, published by EDP Sciences, 2022
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