First-Principles Study of a Novel Molecular Rectifier

Designing molecular structures to meet certain behavior has become an important step in the field of molecular electronics. Interestingly, linker groups between molecules and electrodes show a critical role in the characteristic of the molecular devices. In this theoretical paper, a molecular rectifier that offers rectification ratio of more than three orders of magnitude, while preserving high on-current, is designed. In addition, a thorough investigation and explanation for the quantum transport through the device is provided. The characterization developed in this paper establishes a tight relation between the transmission spectra and electrostatic potential profile of the molecular device on the one hand, and the understanding/prediction of the rectification behavior on the other hand.