Are vinyl coupled furan derivatives better than vinyl coupled thiophene derivatives for optoelectronic applications? – Answers from DFT/TDDFT calculations

[Display omitted] •Comparison of structural features of vinyl coupled furan oligomers (VCFOs) with their thiophene derivatives (VCTOs)•Effect of substitution (–NO2, –CN and –COOH groups) on the optoelectronic properties is studied.•Absorption spectra and effect of solvation on the absorption spectra...

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Bibliographic Details
Published in:Computational materials science 2019-05, Vol.162, p.60-68
Main Authors: Gajalakshmi, Duraikannu, Boobalan, Maria Susai, Vijay Solomon, Rajadurai, Tamilmani, Venkatachalam
Format: Article
Language:English
Subjects:
Electron injection
Furan
NBO
NLO
TDDFT
Thiophene
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Summary:[Display omitted] •Comparison of structural features of vinyl coupled furan oligomers (VCFOs) with their thiophene derivatives (VCTOs)•Effect of substitution (–NO2, –CN and –COOH groups) on the optoelectronic properties is studied.•Absorption spectra and effect of solvation on the absorption spectra are evaluated.•Exciton binding energy, light harvesting efficiency, electron injection properties of VCFOs are studied.•Overall, 21 out of 23 designed VCFOs are found to show better optoelectronic characters. In the present study, twenty three new vinyl coupled furan oligomers (VCFOs) and four already reported thiophene oligomer (VCTOs) have been investigated for potential optoelectronic properties using DFT/TDDFT calculations. Frontier molecular orbital analysis shows that the HOMO-LUMO gap of VCFO7b is the lowest among all the candidates while VCFO1a bears the highest HOMO-LUMO gap. The VCFOs display high NLO activity, exergonic type electron injection characteristics and VCTO1&3 have low NLO activity & endergonic type electron injection characteristics. Furthermore, the study investigates the influence of heterocyclic unit in HOMO-LUMO gap, NLO activity, exciton binding energy, light harvesting efficiency, electron injection properties in VCFOs& VCTOs. As a whole 21 out of 23 designed VCFOs are found to have remarkable optoelectronic properties compared to their corresponding VCTOs. Overall, our results suggest that furan oligomer tunes the optoelectronic properties to a great extent than the thiophene oligomers.
ISSN:0927-0256
1879-0801
DOI:10.1016/j.commatsci.2019.02.015