What type of study is this?

This is a Two-Dimensional Electronic Spectroscopy study (also classified as: Ab Initio Computations).

September 10, 2025Open Access

Signatures of a Conical Intersection in Two-Dimensional Spectra of a Red-Absorbing Squaraine Dye

Key Points

Conical intersections played a pivotal role in the excited-state dynamics of squaraine dyes, which impact their performance.
Two-dimensional electronic spectroscopy provided insights into a sub-200 fs decay pathway linked to conical intersection behavior.
Ab initio computations elucidated the strong coupling of vibrational modes to electronic transitions within the dye.
Findings suggest that the relaxation mechanism involving conical intersections may limit the efficiency of squaraine in solar cells.

Abstract

Squaraine dyes are promising for dye-sensitized solar cells (DSSCs) due to their strong absorption in the red and near-infrared regions. However, their ultrafast photophysical behavior remains poorly understood. Using two-dimensional electronic spectroscopy (2DES) and ab initio computations, we reveal signatures of a conical intersection (CI) governing excited-state dynamics in a prototypical squaraine dye. This sub-200 fs decay pathway may hinder squaraine performance as dye-sensitizers. Our results provide experimental evidence of a sloped CI landscape and elucidate the role of at least two vibrational modes strongly coupled to electronic degrees of freedom. The passage through a CI emerges as a key relaxation mechanism, shedding light on the complex photophysics of these dyes.

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Cite This Study

Burigana et al. (Tue,) studied this question.

synapsesocial.com/papers/68c1d23a54b1d3bfb60f8044 https://doi.org/https://doi.org/10.1021/jacs.5c10393

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