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MAHVASH YARAHMADI
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Volume 45 All articles Published: 27 October 2022 Article ID 0217
Aza-BODIPY chromophore as a unit of oligomers with outstanding optical properties
MAHVASH YARAHMADI HAMID REZA SHAMLOUEI
In this research, different number of the 4,4-difluoro-4-bora-3a,4a,8-triaza-s-indacene (aza-BODIPY) molecule has been employed to design novel oligomers with considerable electrical and optical properties. The geometriesof the designed oligomers were optimized and the IR frequency and cohesive energy were calculated to study their stability. To explore their electronic properties, the HOMO, LUMO energies and $E_g$ of designed oligomers were calculated. It was shown that by enlarging the size of oligomer and increase in number of aza-BODIPY units in designed oligomers, their $E_g$ was narrowed. Finally, it was found that as the numbers of aza-BODIPY units in the oligomers increased, a great enhancement in optical properties was observed. Significant optical properties with strong absorption lines were seen in the visible and near-infrared regions for designed oligomer with six and seven aza-BODIPY units.
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Bulletin of Materials Science
Volume 46, 2023
All articles
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