Rational design and first-principles studies of phenothiazine-based dyes for dye-sensitised solar cells

Abstract

We investigate a series of phenothiazine (PT)-based organic dyes by adopting different donors and different donor substitution positions as photosensitisers for application in dye-sensitised solar cells (DSSCs). First-principles calculations reveal systematic improvements of key parameters including light-harvesting efficiency, redox potential, electron injection and non-linear optical properties with donor substitutions. The non-planar structure also suppresses dye aggregation and reduces the rate of internal charge recombination. In particular, photosensitisers with combination of donor functional groups show outstanding performance on these key parameters. This study demonstrates that PT-based dyes with the studied donor groups could serve as excellent candidates of photosensitisers for future DSSC applications.