Rotational Isomerism of an Amide Substituted Squaraine Dye: A Combined Spectroscopic and Computational Study

Metal-oxide-based charge-transport layers have played a pivotal role in the progress of perovskite solar cells. Yet metal-oxide/perovskite interfaces are often highly defective, owing to both metal-oxide and perovskite surface defects. This results in non-radiative recombination and impedes charge transfer. Moreover, during operation, such interfaces may suffer from undesirable chemical reactions and mechanical delamination issues. Solving this multifaceted challenge requires a holistic approach to concurrently address the interfacial defect, charge-transfer, chemical stability and delamination issues, to bring perovskite solar cell technology closer to commercialization. With this motivation, we review and discuss the issues associated with the metal-oxide/perovskite interface in detail. With this knowledge at hand, we then suggest solutions based on molecular engineering for many, if not all, challenges that encumber the metal-oxide/ perovskite interface. Specifically, in light of the semiconducting and ultrafast charge-transfer properties of dyes and the recent success of self-assembled monolayers as charge-selective contacts, we discuss how such molecules can potentially be a promising solution for all metal-oxide/perovskite interface issues.Sections the mesoporous TiO 2 layer enabled chemisorption of a large quantity of dye molecules, the device could harvest a high proportion of the incident solar energy flux, and delivered a PCE of 7.1-7.9%. Nonetheless, the liquid electrolyte had many limitations, such as a limited Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author selfarchiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

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“…Part e is reprinted with permission from ref. 180 , ACS. Part f is reprinted with permission from ref.…”

Section: Causes Of Delamination In Pscs and Approaches To Alleviate Itmentioning

confidence: 99%

“…For rotational flexibility, a specific group on the dye SAM needs to be able to rotate along with single bonds. For example, an amide-substituted squaraine dye has two rotational isomers because the bottom phenyl ring can easily rotate along the single phenyl-squaraine bond 180 (Fig. 7e).…”

Section: Chemical Design Of Dye Sams To Address Interface Delaminationmentioning

confidence: 99%

Molecular engineering of contact interfaces for high-performance perovskite solar cells

et al. 2022

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Glycols as novel solvents for synthesis of squaraine dyes

Ta,

Rodriguez,

Dzyuba

2024

Tetrahedron Green Chem

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Conformational and environmental effects on the electronic and vibrational properties of dyes for solar cell devices

Buttarazzi,

Inchingolo,

Pedron

et al. 2024

The Journal of Chemical Physics

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The main challenge for solar cell devices is harvesting photons beyond the visible by reaching the red-edge (650–780 nm). Dye-sensitized solar cell (DSSC) devices combine the optical absorption and the charge separation processes by the association of a sensitizer as a light-absorbing material (dye molecules, whose absorption can be tuned and designed) with a wide band gap nanostructured semiconductor. Conformational and environmental effects (i.e., solvent, pH) can drastically influence the photophysical properties of molecular dyes. This study proposes a combined experimental and computational approach for the comprehensive investigation of the electronic and vibrational properties of a unique class of organic dye compounds belonging to the family of red-absorbing dyes, known as squaraines. Our focus lies on elucidating the intricate interplay between the molecular structure, vibrational dynamics, and optical properties of squaraines using state-of-the-art density functional theory calculations and spectroscopic techniques. Through systematic vibrational and optical analyses, we show that (i) the main absorption peak in the visible range is influenced by the conformational and protonation equilibria, (ii) the solvent polarity tunes the position of the UV–vis absorption, and (iii) the vibrational spectroscopy techniques (infrared and Raman) can be used as informative tools to distinguish between different conformations and protonation states. This comprehensive understanding offers valuable insights into the design and optimization of squaraine-based DSSCs for enhanced solar energy conversion efficiency.

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Rotational Isomerism of an Amide Substituted Squaraine Dye: A Combined Spectroscopic and Computational Study

Cited by 4 publications

References 33 publications

Molecular engineering of contact interfaces for high-performance perovskite solar cells

Molecular engineering of contact interfaces for high-performance perovskite solar cells

Glycols as novel solvents for synthesis of squaraine dyes

Conformational and environmental effects on the electronic and vibrational properties of dyes for solar cell devices

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