Improving the efficiency of dye-sensitized solar cells based on BODIPY dye and its analogous: The synergistic effect of benzo fusion and phenyl substitution

Abstract

The facile structural modification and excellent photophysical properties of boron-dipyrromethene (BODIPY) make them potential photosensitizers in dye-sensitized solar cells (DSSCs). This study focuses on improving the photophysical properties of BODIPY and a series of its analogous such as BOPHY and BOPPY via phenyl substitution and benzene fusing. The structural, electronic, optical, and photovoltaic properties of the parent and modified dyes were theoretically calculated in the THF solvent. While extending the conjugation length via individual benzene fusing or phenyl substitution improves the power conversion efficiency, incorporating both modifications result in a synergistic effect through direct inductive and indirect spatial effects. Compared to the parent dye, phenyl substituted and benzene fused dyes exhibit an increased power conversion efficiency by about 5 and 10%, respectively. The synergistic effect of both modifications significantly improves the hole and electron mobilities and promotes the efficiency of DSSC by up to 20%. These findings suggest a possible strategy for further experimental research on BODIPY analogous and screening new photosensitizers for solar cell applications.