Optimizing electron-rich arylamine derivatives in thiophene-fused derivatives as π bridge-based hole transporting materials for perovskite solar cells.

Based on the observations of thienothiophene derivatives as π-bridged small molecule hole transporting materials (HTMs), adjusting their electron-rich arylamine derivatives is an effective approach to obtain the alternative HTMs for perovskite solar cells (PSCs). In this work, starting from a new electron-rich arylamine derivative and different π-bridged units of thienothiophene derivatives, a series of arylamine derivative-based HTMs were designed, and their properties were investigated using density functional theory combined with the Marcus charge transfer theory. Compared with the parental Z26 material, the designed H01-H04 exhibit appropriate frontier molecular orbitals, good optical properties, better solubility, good stability and higher hole mobilities. H01-H04 materials with high hole mobility (∼× 10) can serve as promising HTMs for improving the efficiency of PSCs. The results confirm that the design strategy of adjusting the electron-rich arylamine derivatives in thienothiophene derivatives as π-bridged HTMs is a reliable approach to obtain the promising HTMs for PSC applications.