ArticleJournal of fluorescence2025
Theoretical Study of the Effect of the Terminal Groups of Triphenylamine Donors on the Photophysical Properties of D-A-π-A Dye Sensitizers.
Article in Journal of fluorescence, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
In this paper, a set of D-A-π-A type sensitizers with a triphenylamine core as an electron donor were investigated by using the DFT/TD-DFT method. With the aim of finding the most suitable substitution by adding extra donor groups to triphenylamine. The donor fragments are acetyl (TPA-1), benzene with acetyl (TPA-2), triphenylamine (TPA-3), and triphenylamine with acetyl (TPA-4). Extension of the donor groups in TPA-1 to TPA-3 dyes results in a progressive reduction of the energy gap (2.31 eV< 2.16 eV< 1.83 eV), accompanied by a red-shift in their UV-Vis absorption maxima (491.71 nm< 510.54 nm< 524.47 nm). It is mainly attributed to the fact that the addition of acetyl groups destroys the original donor conjugate structure, which reduces the degree of π-electron delocalization of the system. In other words, the mindless expansion of the donor structure is not a reasonable way to improve the performance of DSSCs. In addition, TPA-3 shows excellent advantages in excited state properties, photovoltaic parameters, and global chemical reactivity descriptors, which makes it one of the most beneficial sensitizers in the prospect of this paper.
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