York Emma, Stone Ilana, Shi Wanzhuo, Roy Xavier, Venkataraman Latha
Department of Chemistry, Columbia University, New York, New York 10027, United States.
Institute of Science and Technology Austria, 3400 Klosterneuburg, Austria.
Nano Lett. 2025 Sep 10;25(36):13697-13702. doi: 10.1021/acs.nanolett.5c03764. Epub 2025 Aug 25.
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.
在此，我们使用扫描隧道显微镜-断结（STM-BJ）技术对三种基于BODIPY的分子的电荷传输进行了基础研究。我们证明，通过在2,6位引入亲金连接体，可以测量通过BODIPY核心的分子电导。通过改变这些连接体，我们系统地调节前沿分子轨道能量并微调传输行为。我们的实验结果得到了基于密度泛函理论（DFT）计算的支持，该计算对标准PBE水平的传输预测进行了一种新的计算效率高的校正。这些发现共同确立了基于BODIPY的系统用于分子结应用的可行性，并为其单分子光电特性的未来研究奠定了基础。
