Synthesis of innovative triphenylamine-functionalized organic photosensitizers outperformed the benchmark dye N719 for high-efficiency dye-sensitized solar cells.

Herein, we present a thorough photovoltaic investigation of four triphenylamine organic sensitizers with D-π-A configurations and compare their photovoltaic performances to the conventional ruthenium-based sensitizer N719. SFA-5-8 are synthesized and utilized as sensitizers for dye-sensitized solar cell (DSSC) applications. The effects of the donor unit (triphenylamine), π-conjugation bridge (thiophene ring), and various acceptors (phenylacetonitrile and 2-cyanoacetamide derivatives) were investigated. Moreover, this was asserted by profound calculations of HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, the molecular electrostatic potential (MEP), and natural bond orbital (NBO) that had been studied for the TPA-sensitizers. Theoretical density functional theory (DFT) was performed to study the distribution of electron density between donor and acceptor moieties. The sensitization by the absorption of sensitizers SFA-5-8 leads to an obvious enhancement in the visible light absorption (300-750 nm) as well as a higher photovoltaic efficiency in the range of (5.53-7.56%). Under optimized conditions, SFA-7 showed outstanding sensitization of nanocrystalline TiO