An optimal molecule-matching co-sensitization system for the improvement of photovoltaic performances of DSSCs
Yongliang Liu, Shengbo Zhu, Wei Li, Yilin Su, Hongwei Zhou, Ran Chen, Weixing Chen, Wenzhi Zhang, Xiaoling Niu, Xinbing Chen, Zhongwei An
Abstract
Three biphenyl co-sensitizers (4OBA, 8OBA and 12OBA) with different terminal oxyalkyl chains were synthesized and co-sensitized respectively with the main dye (NP-1) in co-sensitized solar cells (co-DSSCs). The effects of the terminal oxyalkyl chains on the photophysical, electrochemical and photovoltaic properties of the co-DSSCs were systematically investigated. The optimal molecular matching relationship between the co-sensitizers and the main dye was obtained through density functional theory (DFT) calculations. Consequently, 4OBA has the most appropriate three-dimensional (3D) molecular structure, which could not only fill the gap between the large-size dyes but also plays a partial shielding role, inhibiting dye aggregation and electron recombination, therefore yielding the highest power conversion efficiency (PCE) for the co-DSSCs with NP-1@4OBA. This study suggests that adjusting the terminal oxyalkyl chains of the co-sensitizers can be used to enhance the intramolecular charge transfer efficiency and inhibit electron recombination, ultimately improving the photovoltaic performances of the co-DSSCs.