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Orthogonal Structural Design for Regulating Molecule-Electrode Coupling Strength
Ziyi Ling1, Yijia Liu1, Rui Wang1
1Key Laboratory for Advanced Materials and Joint International Research Laboratory of Precision Chemistry and Molecular Engineering, Feringa Nobel Prize Scientist Joint Research Center, Frontiers Science Center for Materiobiology and Dynamic Chemistry, Institute of Fine Chemicals, School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai200237, P. R. China.
Nano Letters
|July 17, 2026
Summary
Designing molecular electronic devices is challenging. This study shows that varying molecular cores and anchoring groups (pyridine and methylthio) allows precise control over molecule-electrode coupling and conductance.
Area of Science:
- Molecular electronics
- Surface science
- Materials science
Background:
- Optimizing molecular device performance requires precise control over molecule-electrode coupling strength.
- Achieving this control through molecular structural design is a significant challenge in the field.
Purpose of the Study:
- To investigate the effect of orthogonal anchoring groups (pyridine and methylthio) and electron-deficient cores on molecule-electrode coupling and conductance.
- To develop a general strategy for tuning molecule-electrode interactions in molecular junctions.
Main Methods:
- Synthesized six molecular derivatives with pyridine (P) and methylthio (S) anchoring groups on varied electron-deficient cores (benzene, benzothiadiazole, benzobisthiadiazole).
- Utilized the scanning tunneling microscope break junction (STM-BJ) technique to measure conductance.
- Performed theoretical calculations to analyze energy-level alignment and coupling strength.
Main Results:
- Increasing core electron deficiency improved energy-level alignment more for methylthio than pyridine groups.
- This alignment improvement was offset by reduced coupling for methylthio, leading to comparable conductance enhancement.
- For a given core, methylthio derivatives exhibited higher conductance due to stronger coupling, promoting charge transport.
Conclusions:
- Orthogonal design of anchoring groups and molecular cores offers a versatile approach for precise tuning of molecule-electrode interactions.
- This strategy enables efficient modulation of conductance in molecular electronic devices.
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