Vamsi K. Narra
D–π–A system based on zinc porphyrin dyes for dye-sensitized solar cells: Combined experimental and DFT–TDDFT study
Narra, Vamsi K.; Ullah, Habib; Singh, Varun K.; Giribabu, Lingamallu; Senthilarasu, Sundaram; Karazhanov, S.Zh.; Tahir, Asif A.; Mallick, Tapas K.; Upadhyaya, Hari M.
Authors
Habib Ullah
Varun K. Singh
Lingamallu Giribabu
Prof Senthil Sundaram S.Sundaram@napier.ac.uk
Visiting Professor
S.Zh. Karazhanov
Asif A. Tahir
Tapas K. Mallick
Hari M. Upadhyaya
Abstract
A series of four new porphyrin-furan dyads were designed and synthesized by having anchoring group either at meso-phenyl or pyrrole-β position of a zinc porphyrin based on donor–π–acceptor (D–π–A) approach. The porphyrin macrocycle acts as donor, furan hetero cycle acts as π-spacer and either cyanoacetic acid or malonic acid group acts as acceptor. These dyads were fully characterized by UV–Visible, 1H NMR, MALDI-MS and fluorescence spectroscopies and cyclic voltammetry. Both of the observed and TD-DFT simulated UV–Vis spectra has strong correlation which validate and confirm the synthesized dyads and theoretical method for this type of compounds. Both soret and Q-bands are red shifted in the case of pyrrole-β substituted dyads. The redox potentials of all four dyads are not altered in comparison with their individual constituents. The dyads were tested in dye sensitized solar cells and found pyrrole-β substituted zinc porphyrins are showing better performance in comparison with the corresponding meso-phenyl dyads. Optical band gap, Natural bonding, and Molecular bonding orbital (HOMO–LUMO) analysis are in favour of pyrrole-β substituted zinc porphyrins contrast to meso-phenyl dyads.
Journal Article Type | Article |
---|---|
Acceptance Date | Aug 26, 2015 |
Online Publication Date | Sep 1, 2015 |
Publication Date | Nov 4, 2015 |
Deposit Date | Mar 14, 2023 |
Print ISSN | 0277-5387 |
Publisher | Elsevier |
Peer Reviewed | Peer Reviewed |
Volume | 100 |
Pages | 313-320 |
DOI | https://doi.org/10.1016/j.poly.2015.08.035 |
Keywords | Porphyrin, Furan, Redox electrolyte, Solar cells, DFT |
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