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A novel D-A-π-A type organic dye (YCD01) incorporating a diketopyrrolopyrrole unit with a branched alkyl chain was synthesized for dye-sensitized solar cells. YCD01 showed a high conversion efficiency of 7.43% (AM 1.5, 100 mW cm(-2)) with a J(sc) of 13.40 mA cm(-2), a V(oc) of 0.76 V, a FF of 0.73 and an excellent stability.

We report a joint experimental and computational work on new organic donor-acceptor dye sensitizers in which a carbazole (CZ) and a phenothiazine (PTZ) units are linked together by an alkyl C6H13, while two different anchoring groups are employed: the cyanoacrylic acid (CS1A, CSORG1) and the rhodanine-3-acetic acid (CS4A, CSORG4). The CZ moiety has multiple roles of (i) acting as an extra-electron donor portion, providing more electron density on the PTZ; (ii) suppressing the back-electron transfer from TiO2 to the electrolyte by forming a compact insulating dye layer; (iii) modulating dye aggregation on the semiconductor surface; and (iv) acting as an antenna, collecting photons and, through long-range energy transfer, redirecting the captured energy to the dye sensitizer. We show that the introduction of the CZ donor remarkably enhances the photovoltaic performances of the rhodanine-based dye, compared to the corresponding simple PTZ dye, with more than a two-fold increase in the overall efficiencies, while it does not bring beneficial effects in the case of the cyanoacrylic-based sensitizer. Based on quantum mechanical calculations and experimental measurements, we show that, in addition to a favored long-range energy transfer, which increases the light absorption in the blue region of the spectrum, the presence of the CZ unit in the CSORG4 dye effectively induces a beneficial aggregation pattern on the semiconductor surface, yielding a broadened and red-shifted light absorption, accounting for the two-fold increase in the generated photocurrent.

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We report on a sexithienyl and two donor-acceptor-donor oligothiophenes, employing benzothiadiazole and isoindigo as electron-acceptors, each functionalized with a phosphonic acid group for anchoring onto TiO2 substrates as light-harvesting molecules for dye sensitized solar cells (DSSCs). These dyes absorb light to wavelengths as long as 700 nm, as their optical HOMO/LUMO energy gaps are reduced from 2.40 to 1.77 eV with increasing acceptor strength. The oligomers were adsorbed onto mesoporous TiO2 films on fluorine doped tin oxide (FTO)/glass substrates and incorporated into DSSCs, which show AM1.5 power conversion efficiencies (PCEs) ranging between 2.6% and 6.4%. This work demonstrates that the donor-acceptor-donor (D-A-D) molecular structures coupled to phosphonic acid anchoring groups, which have not been used in DSSCs, can lead to high PCEs.