Wei Xiao, Wang Jinying, Chang Xinyue, He Suhang, Duan Ping, Jia Chuancheng, Guo Xuefeng
Center of Single-Molecule Sciences, Institute of Modern Optics, Frontiers Science Center for New Organic Matter, Tianjin Key Laboratory of Micro-scale Optical Information Science and Technology, College of Electronic Information and Optical Engineering, Nankai University, 38 Tongyan Road, Jinnan District, Tianjin 300350, People's Republic of China.
Beijing National Laboratory for Molecular Sciences, National Biomedical Imaging Center, College of Chemistry and Molecular Engineering, Peking University, 292 Chengfu Road, Haidian District, Beijing 100871, People's Republic of China.
Nano Lett. 2024 Jul 31;24(30):9399-9405. doi: 10.1021/acs.nanolett.4c02665. Epub 2024 Jul 17.
Heterogeneous interfaces in most devices play a key role in the material performance. Exploring the atomic structure and electronic properties of metal-molecule interfaces is critical for various potential applications, such as surface sensing, molecular recognition, and molecular electronic devices. This study unveils a ubiquitous interfacial stereoelectronic effect in conjugated molecular junctions by combining first-principles simulation and scanning tunneling microscopy break junction technology. Single-molecule junctions with same-side interfacial anchoring ( configuration) exhibit higher conductance than those with opposite-side interfacial anchoring ( configuration). The and configurations can undergo reversible conversions, resulting in a conductance switching. The stability of these configurations can be adjusted by an electric field, achieving precise regulation of conductance states. Our findings provide important insights for designing high-quality materials and enhancing the device performance.
大多数器件中的异质界面在材料性能中起着关键作用。探索金属-分子界面的原子结构和电子特性对于各种潜在应用至关重要，如表面传感、分子识别和分子电子器件。本研究通过结合第一性原理模拟和扫描隧道显微镜断结技术，揭示了共轭分子结中普遍存在的界面立体电子效应。具有同侧界面锚定（构型）的单分子结比具有异侧界面锚定（构型）的单分子结表现出更高的电导。 和 构型可以进行可逆转换，从而导致电导切换。这些构型的稳定性可以通过电场来调节，实现对电导状态的精确调控。我们的发现为设计高质量材料和提高器件性能提供了重要见解。
