Molecular Design of Efficient Organic D–A––A Dye Featuring Triphenylamine as Donor Fragment for Application in Dye‐Sensitized Solar Cells

Abstract A metal‐free organic sensitizer, suitable for the application in dye‐sensitized solar cells (DSSCs), has been designed, synthesized and characterized both experimentally and theoretically. The structure of the novel donor–acceptor–π‐bridge–acceptor (D–A–π–A) dye incorporates a triphenylamine (TPA) segment and 4‐(benzo[c][1,2,5]thiadiazol‐4‐ylethynyl)benzoic acid (BTEBA). The triphenylamine unit is widely used as an electron donor for photosensitizers, owing to its nonplanar molecular configuration and excellent electron‐donating capability, whereas 4‐(benzo[c][1,2,5]thiadiazol‐4‐ylethynyl)benzoic acid is used as an electron acceptor unit. The influences of I3−/I−, [Co(bpy)3]3+/2+ and [Cu(tmby)2]2+/+ (tmby=4,4′,6,6′‐tetramethyl‐2,2′‐bipyridine) as redox electrolytes on the DSSC device performance were also investigated. The maximal monochromatic incident photon‐to‐current conversion efficiency (IPCE) reached 81 % and the solar light to electrical energy conversion efficiency of devices with [Cu(tmby)2]2+/+ reached 7.15 %. The devices with [Co(bpy)3]3+/2+ and I3−/I− electrolytes gave efficiencies of 5.22 % and 6.14 %, respectively. The lowest device performance with a [Co(bpy)3]3+/2+‐based electrolyte is attributed to increased charge recombination.