A bias voltage controlled electrode-molecule interface in single-molecule junctions.
Jiawei YangYunpeng LiZekai ZhangHongxiang LiPublished in: Chemical communications (Cambridge, England) (2024)
Tuning the electrode-molecule interface stands at the heart of functional single-molecule devices. Herein, we report that the electrode-molecule interface of difluoro-substituted benzothiadiazole (FBTZ)-based single-molecule junctions can be modulated by the bias voltage. At low bias voltage (100 mV), the dative Au-N linkage is formed and at high bias voltage (600 mV), a covalent Au-C linkage is constructed. These junctions show distinct conductance. Interestingly, dominant charge carriers in Au-N- and Au-C-based junctions are different, as evidenced by dft calculations. These results provide a new strategy for regulating the electrode-molecule interface, which will advance the development of molecular electronics.
Keyphrases
- single molecule
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- density functional theory
- molecular docking
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- molecular dynamics
- molecular dynamics simulations
- wastewater treatment
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