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Effects of Introducing Methoxy Groups into the Ancillary Ligands in Bis(diimine) Copper(I) Dyes for Dye-Sensitized Solar Cells

Büttner, Annika and Brauchei, Sven Y. and Constable, Edwin C. and Housecroft, Catherine E.. (2018) Effects of Introducing Methoxy Groups into the Ancillary Ligands in Bis(diimine) Copper(I) Dyes for Dye-Sensitized Solar Cells. Inorganics, 6 (2). p. 40.

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Abstract

A systematic investigation of four heteroleptic bis(diimine) copper(I) dyes in n-type Dye-Sensitized Solar Cells (DSSCs) is presented. The dyes are assembled using a stepwise, on-surface assembly. The dyes contain a phosphonic acid-functionalized 2,2′-bipyridine (bpy) anchoring domain (5) and ancillary bpy ligands that bear peripheral phenyl (1), 4-methoxyphenyl (2), 3,5-dimethoxyphenyl (3), or 3,4,5-trimethoxyphenyl (4) substituents. In masked DSSCs, the best overall photoconversion efficiency was obtained with the dye [Cu(5)(4)]+ (1.96% versus 5.79% for N719). Values of JSC for both [Cu(5)(2)]+ (in which the 4-MeO group is electron releasing) and [Cu(5)(4)]+ (which combines electron-releasing and electron-withdrawing effects of the 4- and 3,5-substituents) and are enhanced with respect to [Cu(5)(1)]+. DSSCs with [Cu(5)(3)]+ show the lowest JSC. Solid-state absorption spectra and external quantum efficiency spectra reveal that [Cu(5)(4)]+ benefits from an extended spectral range at higher energies. Values of VOC are in the order [Cu(5)(4)]+ > [Cu(5)(1)]+ > [Cu(5)(2)]+ > [Cu(5)(3)]+. Density functional theory calculations suggest that methoxyphenyl character in MOs within the HOMO manifold in [Cu(5)(2)]+ and [Cu(5)(4)]+ may contribute to the enhanced performances of these dyes with respect to [Cu(5)(1)]+.
Faculties and Departments:05 Faculty of Science > Departement Chemie > Chemie > Anorganische Chemie (Constable)
05 Faculty of Science > Departement Chemie > Chemie > Anorganische Chemie (Housecroft)
UniBasel Contributors:Housecroft, Catherine Elizabeth and Büttner, Annika and Brauchli, Sven and Constable, Edwin Charles
Item Type:Article, refereed
Article Subtype:Research Article
Publisher:MDPI
e-ISSN:2304-6740
Note:Publication type according to Uni Basel Research Database: Journal article
Language:English
Identification Number:
Last Modified:16 Apr 2018 08:39
Deposited On:16 Apr 2018 08:37

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