Organic Dyes Containing a Cyanovinyl Entity in the Spacer for Solar Cells Applications

Series of dyes containing a cyanovinyl entity in the spacer have been developed and characterized. Dye-sensitized solar cells (DSSCs) using the dyes as the sensitizers exhibited good efficiencies ranging from 3.48−4.92%, which reached 45−70% with respect to that of an N719-based device fabricated under similar conditions. In general, better DSSC performances are observed with molecules having a shorter distance between the internal cyanovinyl entity and the amine donor. Computational analysis indicated that the cyanovinyl entity may behave as a charge trap, especially in the long molecules studied, where the cyanovinyl group is away from the electron-donating amine by two or more aromatic groups. A positive correlation is observed between the theoretically calculated product of oscillator strengths and the charge shift at the cyanoacrylic acid group and the measured short-circuit current in DSSCs. Therefore, it is likely that the charge-trapping in the cyanovinyl entity reduces the electronic interaction between the dye and the attached TiO2 and, therefore, compromises the DSSC performance.