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Tuning Conductance in BODIPY-Based Single-Molecule Junctions.

Emma York^1,2, Ilana Stone¹, Wanzhuo Shi^1,2

¹Department of Chemistry, Columbia University, New York, New York 10027, United States.

|August 26, 2025

Summary

This summary is machine-generated.

We measured charge transport in BODIPY molecules using scanning tunneling microscopy-break junction (STM-BJ). Aurophilic linkers enabled conductance measurements, showing BODIPY systems are viable for molecular electronics.

Keywords:

BODIPY Single-molecule electronics density functional theory self-energy corrections tuning conductance

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Area of Science:

Molecular electronics
Organic electronics
Single-molecule electronics

Background:

Boron-dipyrromethene (BODIPY) molecules are promising for optoelectronic applications.
Understanding charge transport at the single-molecule level is crucial for developing molecular devices.
The scanning tunneling microscope-break junction (STM-BJ) technique allows direct measurement of molecular conductance.

Purpose of the Study:

To investigate charge transport properties of BODIPY-based molecules.
To demonstrate the feasibility of using BODIPY cores in molecular junctions.
To explore the effect of linker modification on molecular conductance.

Main Methods:

Utilized the scanning tunneling microscope-break junction (STM-BJ) technique.
Synthesized and characterized three BODIPY-based molecules with varying aurophilic linkers at the 2,6-positions.
Performed density functional theory (DFT)-based calculations, including a novel correction for transmission predictions.

Main Results:

Successfully measured molecular conductance through the BODIPY core by incorporating aurophilic linkers.
Demonstrated that varying linker groups systematically modulates frontier molecular orbital energies.
Observed fine-tuning of charge transport behavior through linker modification.
DFT calculations supported experimental findings and provided insights into transport mechanisms.

Conclusions:

Established the viability of BODIPY-based molecules for constructing molecular junctions.
Showcased the ability to tune molecular conductance via linker engineering.
Laid the foundation for future research into single-molecule optoelectronic properties of BODIPY systems.