Effects of anchoring groups in multi-anchoring organic dyes with thiophene bridge for dye-sensitized solar cells

Organic photo-sensitizers were designed and synthesized based on a phenothiazine framework containing single- and double-electron acceptors that were bridged with thiophene for the dye sensitized solar cells (DSSCs). The optimized geometries were determined with density functional theory (DFT) calculations to estimate the photovoltaic properties of the dyes in the design stage. The organic dye with the double electron acceptors exhibited a better light absorption at long wavelength and an effective electron extraction pathway from the electron donor to the TiO₂ surface, leading to an improved short-circuit current (11.6 mA cm^?2), compared with that of the dye with the single electron acceptor (10.2 mA cm^?2) and the conventional N3 Ru-dye (10.4 mA cm^?2). Contrarily, the open-circuit voltage of the organic dye with the double electron acceptors decreased because the additional protonated carboxylic groups caused a positive shift in the Fermi level of TiO₂.