A novel Ru(ii) complex, denoted as IA-7, incorporating a bulky donor antenna, was synthesized and characterized as a promising inexpensive alternative to conventional p-n junction solar cells to study the influence of a bulky donor antenna on the light harvesting efficiency (LHE), ground and excited state oxidation potentials and total conversion efficiency of sunlight to electricity (% ) for dye-sensitized solar cells (DSSCs), and the device performance was compared to devices with MH-12 and MH-13 dyes. The incorporation of the bulky donor enriched triphenylamine (TPA) antenna resulted in a considerable increase in and values for DSSCs, where IA-7 outperformed MH-12 and MH-13 in terms of the total conversion efficiency and achieved a power conversion efficiency () of 8.86% under full sunlight irradiation (100 mW cm), compared to 8.09% for MH-12 and 8.53% for MH-13, which can be ascribed to the high open circuit voltage ( ) of IA-7. Molecular engineering utilizing DFT/TD-DFT was employed to calculate the electronic properties of IA-7, including the HOMO/LUMO isosurfaces, the lowest singlet-singlet electronic transitions ( ), and the ground and excited state oxidation potentials, which were in ideal agreement with the empirical results. The electronic distribution of IA-7 indicated that the HOMO is delocalized not only on Ru and NCS, but also on the substituted TPA, and the LUMO is delocalized over 4,4'-bipyridyl dicarboxylic acid.
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| http://dx.doi.org/10.1039/c9ra06150a | DOI Listing |
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