Molecular Crystals and Liquid Crystals, Vol.585, No.1, 100-106, 2013
Heteroleptic Dual Acceptor Organic Dyes with Rhodanine-3-Acetic Acid and Cyanoacrylic Acid
Herein, as a photosensitizer for the dye-sensitized solar cells (DSSCs), we designed a novel organic dye with heteroleptic dual electron acceptors (rhodanine-3-acetic acid and cyanoacrylic acid) on each side of a triphenylamine-based organic dye. The density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations were used to estimate the photovoltaic properties of the dyes. It was found that the dyes with dual acceptor groups (DB-2, DB-3) showed stronger and more red-shifted intensities from the absorption spectra. Due to the proximity of the lowest unoccupied molecular orbitals (LUMO) to the anchoring carboxylic group, it was also shown that DB-3 with cyanoacrylic acid and rhodanine-3-acetic acid acceptors might be more effective in J(sc) than DB-2 with rhodanine-3-acetic acid acceptors. From these results, it is suggested that the DB-3 dye with heteroleptic dual acceptors would show better photovoltaic performance than other dyes in this study as a dye sensitizer for DSSCs.