Tuning Conductance in BODIPY-Based Single-Molecule Junctions.

Here, we present a foundational investigation of charge transport through three BODIPY-based molecules using the scanning tunneling microscope-break junction (STM-BJ) technique. We demonstrate that molecular conductance through the BODIPY core can be measured by introducing aurophilic linkers at the 2,6-positions. By varying these linkers, we systematically modulate the frontier molecular orbital energies and fine-tune transport behavior. Our experimental results are supported by DFT-based calculations, which feature a new computationally efficient correction to standard PBE-level transmission predictions. Together, these findings establish the viability of BODIPY-based systems for molecular junction applications and lay the groundwork for future studies of their single-molecule optoelectronic properties.