Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-furan derivatives: a density functional calculation
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Author list: Asawamongkolsiri, Sutida; Janprapa, Nuttaporn; Vchirawongkwin, Viwat; Kritayakornupong, Chinapong;
Publisher: Springer
Publication year: 2021
Journal acronym: Opt. Quantum Electron.
Volume number: 53
Issue number: 5
Start page: 1
End page: 20
Number of pages: 20
ISSN: 0306-8919
eISSN: 1572-817X
Languages: English-Great Britain (EN-GB)
Abstract
Structural, electronic and photovoltaic properties of pyrrole-furan copolymer incorporated with several electron-donating groups (EDGs) and electron-withdrawing groups (EWGs) were investigated using density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The intramolecular hydrogen bonding between functional groups and the N…H site of pyrrole and O site of furan enhances a coplanar structure of the pyrrole-furan derivatives. The pyrrole-furan copolymer substituted with -NO2 groups shows a significantly low-lying HOMO of −6.01 eV associated with the smallest HOMO–LUMO gap value of 2.48 eV, revealed an enhancement of open-circuit voltage (Voc). The high linear relationship between HOMO, LUMO, IP, and EA as a functional resonance effect is observed. According to reorganization energy, the pyrrole-furan copolymer functionalized with –NHCH3, –CH3, –SCH3, –CN, –CF3, and –Cl groups were identified as donor materials. For optical properties, the highest absorption spectrum was found for –CF3 substituent, while the red-shifted spectra were exhibited from others derivatives. As the results, (Py-co-Fu)4-CN copolymer is a potential donor material for photovoltaic application. © 2021, The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.
Keywords
Pyrrole-furan copolymer
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