Design of Novel Iminocoumarins for D‑π‑A System DSSCs: A (TD)DFT Study
Patrick L. L. Rocha, Patrick de L. Barbosa, Amanda de A. Borges, Edson Evangelista, Isabela S. de Almeida, Luana da S. M. Forezi, Rodolfo G. Fiorot
TL;DR
This paper designs new iminocoumarin dyes for solar cells and uses computational methods to evaluate their performance.
Contribution
The study introduces novel iminocoumarin dyes with π-linkers and evaluates their photovoltaic potential using DFT and TD-DFT calculations.
Findings
A3, C3, and D3 dyes show strong photon-absorption characteristics with high light-harvesting efficiencies.
Incorporating π-linkers like 2,2′-bithiophene improves molecular planarity and narrows the HOMO–LUMO gap.
Transition dipole moment is identified as a key descriptor for designing efficient DSSC sensitizers.
Abstract
Dye-sensitized solar cells (DSSCs) are third-generation photovoltaic devices in which photogenerated electrons are injected from an excited dye into a mesoporous TiO2 film. The molecular design of the dye therefore plays a central role in tuning the light absorption and charge-transfer efficiency. In this work, we investigate the photovoltaic potential of a new series of 3-benzo[d][1,3]thiazole-substituted iminocoumarin dyes by comparing their properties with the benchmark coumarin dye NKX-2677. Using DFT and TD-DFT calculations, we evaluated Boltzmann-weighted conformer distributions, absorption/emission profiles, π-electron delocalization, orbital overlap, and the feasibility of electron injection and dye regeneration. The incorporation of 2,2′-bithiophene and benzo[d][1,2,5]diathiazole π-linkers was found to be essential for narrowing the HOMO–LUMO gap and enhancing molecular…
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Taxonomy
TopicsTiO2 Photocatalysis and Solar Cells · Photochemistry and Electron Transfer Studies · Organic Electronics and Photovoltaics