Quantitative analysis of weak current rectification in molecular tunnel junctions subject to mechanical deformation reveals two different rectification mechanisms for oligophenylene thiols versus alkane thiols

作者：Zuoti Xie, Ioan Bâldea, Quyen Van Nguyen, C. Daniel Frisbie · 发表于：Nanoscale · 年份：2021 · DOI：10.1039/d1nr04410a · 被引用次数：15 · 研究领域：Molecular Junctions and Nanostructures、Force Microscopy Techniques and Applications、Electrochemical Analysis and Applications

junctions the level shift arises from position-dependent coupling of the HOMO wavefunction with the junction electrostatic potential profile. On the basis of these mechanisms, our quantum chemical calculations allow quantitative description of the impact of mechanical deformation on the measured current rectification. Additionally, our analysis, matched to experiment, facilitates direct estimation of the impact of intramolecular electrostatic screening on the junction potential profile. Overall, our examination of current rectification in benchmark molecular tunnel junctions illuminates key physical mechanisms at play in single step tunneling through molecules, and demonstrates the quantitative agreement that can be obtained between experiment and theory in these systems.