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Comparison in optoelectronic properties of triphenylamine-imidazole or imidazole as donor for dye-sensitized solar cell: theoretical approach

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In the present work, the structural and electronic properties of the D-D′-π-A organic dye with two donors have been calculated theoretically by DFT/time-dependent DFT method. In order to prove their efficiency as sensitizers, a comparative study was performed with a series of D-π-A architecture with one donor. The results of light-harvesting efficiency (LHE), open circuit voltage (Voc), free energy injection (∆Ginj), free energy dye regeneration∆Greg,excited-state lifetimes for the two series reveal that the D-D′-π-A dyes are promising for the design of new sensitive dyes in solar cells.

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Bourouina, A., Rekis, M. Comparison in optoelectronic properties of triphenylamine-imidazole or imidazole as donor for dye-sensitized solar cell: theoretical approach. J Mol Model 27, 225 (2021).

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