Theoretical and conceptual framework to design D-π-A type organic dyes for application dye-sensitized solar cells
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Date
2024
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier BV
Abstract
The optimized structures and absorption spectra of five D-A-type organic dyes (M1, M2, M3, M4, and M5) were investigated using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). These dyes contain the same electron acceptors and -spacers but distinct 3,6- and 2,7-carbazole electron-donating groups. The results showed coplanar geometries for the dyes, which implied strong conjugation. When intramolecular charge transfer was investigated, it was discovered that 3,6-carbazole had a better capacity to give electrons than 2,7-carbazole. These dyes' projected orbital energy levels indicate that excited dyes might successfully decrease by electrolyte while oxidized dyes could successfully inject electrons into semiconductor conduction bands. The study investigated the suitability of different dyes for use in dye-sensitized solar cells (DSSCs) and found that the M2 dye, which contains a thio group as the terminal electron donor, exhibited the most promising optoelectronic properties. In particular, M2 had a narrow energy gap, superior optical qualities, optimal FMO energy levels, the lowest total value, and greater GInject and GReg values compared to the other dyes tested. These factors contributed to M2's superior photosensitizing performance, suggesting that using M2 in DSSCs may lead to higher optoelectronic characteristics and total energy conversion efficiency compared to using other dyes.
Description
Abstract. Full-text available at https://doi.org/10.1016/j.jics.2023.101118
Keywords
Optimized structures, Absorption spectra, D-A-type organic dyes, Density Functional Theory, Time-Dependent Density Functional Theory, Electron acceptors, Electron donors, Carbazole groups, Intramolecular charge transfer, Coplanar geometries, Orbital energy levels, Dye-sensitized solar cells, Optoelectronic properties, Energy gap, FMO energy levels, GInject, GReg, Photosensitizing performance, Energy conversion efficiency
Citation
Makangara, J. J., & Sahini, M. G. (2024). Theoretical and conceptual framework to design D-π-A type organic dyes for application dye-sensitized solar cells. Journal of the Indian Chemical Society, 101(2), 101118.