| Autor: |
El Masfioui M., Bahsine S., Elbiyaali A., Allali F. |
| Jazyk: |
English<br />French |
| Rok vydání: |
2022 |
| Předmět: |
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| Zdroj: |
E3S Web of Conferences, Vol 336, p 00048 (2022) |
| Druh dokumentu: |
article |
| ISSN: |
2267-1242 |
| DOI: |
10.1051/e3sconf/202233600048 |
| Popis: |
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. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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