Intramolecular hydrogen-bonding effects on structural and electronic properties of pyrrole-furan derivatives: a density functional calculation
| Autor: | Nuttaporn Janprapa, Sutida Asawamongkolsiri, Chinapong Kritayakornupong, Viwat Vchirawongkwin |
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| Rok vydání: | 2021 |
| Předmět: |
Absorption spectroscopy
Hydrogen bond Substituent 02 engineering and technology 021001 nanoscience & nanotechnology 01 natural sciences Atomic and Molecular Physics and Optics Electronic Optical and Magnetic Materials 010309 optics chemistry.chemical_compound Crystallography chemistry Furan Intramolecular force 0103 physical sciences Density functional theory Electrical and Electronic Engineering 0210 nano-technology HOMO/LUMO Pyrrole |
| Zdroj: | Optical and Quantum Electronics. 53 |
| ISSN: | 1572-817X 0306-8919 |
| DOI: | 10.1007/s11082-021-02947-3 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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