Harnessing <i>π</i>-conjugated polyaromatic chalcone derivative for dye-sensitized solar cell

A novel phenanthrenyl-pyrenyl chalcone (<b>PPC</b>) dye was successfully designed and synthesized via the Claisen-Schmidt condensation method. In this molecular structure, the enone moiety serves as an efficient<i>π</i>-bridge, connecting the phenanthrene donor to the pyrene substituents. The structural identity of<b>PPC</b>was confirmed through single-crystal x-ray diffraction analysis, which revealed the presence of intermolecular C-H···O hydrogen bonds and<i>π</i>-<i>π</i>interactions, 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 within<b>PPC</b>. The structural configuration of<b>PPC</b>enables effective tuning of charge transfer characteristics and optical absorption properties, yielding a narrow energy gap of 2.77 eV. Preliminary findings indicate that<b>PPC</b>holds significant potential as a dye sensitizer for DSSC applications, warranting further evaluation of its photovoltaic performance.