Harnessingπ-conjugated polyaromatic chalcone derivative for dye-sensitized solar cell

A novel phenanthrenyl-pyrenyl chalcone (PPC) dye was successfully designed and synthesized via the Claisen-Schmidt condensation method. In this molecular structure, the enone moiety serves as an efficientπ-bridge, connecting the phenanthrene donor to the pyrene substituents. The structural identity ofPPCwas confirmed through single-crystal x-ray diffraction analysis, which revealed the presence of intermolecular C-H···O hydrogen bonds andπ-πinteractions, forming a head-to-tail arrangement. These interactions play a crucial role in stabilizing the molecular framework and influencing its electronic properties. Hirshfeld surface analysis and 2D fingerprint plots were employed to quantitatively assess the intermolecular interactions withinPPC. The structural configuration ofPPCenables effective tuning of charge transfer characteristics and optical absorption properties, yielding a narrow energy gap of 2.77 eV. Preliminary findings indicate thatPPCholds significant potential as a dye sensitizer for DSSC applications, warranting further evaluation of its photovoltaic performance.