In this work, we systematically studied the rectifying properties of molecular junction based on asymmetric tunneling and hopping charge transport in a single electronic state model using Landauer formula and Marcus theory. We first analyzed the asymmetric I-V characteristics and revealed distinct physical origins of the rectification under the two types of transports. We found significant difference in I-V characteristics of the two and the hopping transport can afford a much higher rectification ratio than tunneling. Next, the effect of key physical parameters on rectification performance under tunneling and hopping, like asymmetric factor, energy barrier, temperature and molecule-electrode coupling et al, were extensively evaluated, which provided a theoretical baseline for molecular diode design and performance modulation. At last, we further analyzed representative experimental results using the two models. We successfully reproduced the experimental results by adjusting the model parameters and revealed the coexistence of the tunneling and hopping processes in the ferrocene based molecular diode. The model method thus can work as powerful tool in mechanism analysis for the molecular rectification study.
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