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

Abstract 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/TD-DFT method. In order to prove their efficiency as sensitizers, a comparative study was performed with a serie 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.