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Combining computational modeling and experimental optical analyses, we investigatetwo prototypical phenothiazine-based organic solar cells sensitizers with the aim tounderstand the individual effects of solvation and aggregation on the dyes opticalproperties. Dye solvation and aggregation play a crucial role in determining thephoto-electrochemical properties of these systems and the interplay of these twofactors can lead to a misinterpretation of the underlying phenomenology due to theirsimilar spectroscopic signals. In particular, upon adsorption of the dye onto the metaloxide surface, the dye UV-vis absorption spectrum may attain either a blue or a redshift compared to the dye in solution, which can either be originated from aggregationof surface-adsorbed dye and/or solvatochromism in the initial dye solution.Understanding the origin of these spectral changes along with their possible effect oncharge-transfer properties is important for the further improvement of Dye-sensitizedSolar Cells. Based on our results, we show that the optical properties ofphenothiazine-based dyes are much more sensitive to the type of explicit interactionswith the solvent than to aggregation on the TiO2 surface. Therefore, this study getsimportant new insights into the understanding of these properties and may assist themolecular engineering of new and more efficient dyes sensitizers

the journal of physical chemistry c

Optical Properties and Aggregation of Phenothiazine-Based Dye-Sensitizers for Solar Cells Applications: A Combined Experimental and Computational Investigation