Effect of bridge type on electronic structure and rectification in molecular junctions
Abstract
) characteristics, density of states (DOS), and transmission spectra-are analyzed systematically. The results indicate that σ-bridge molecules exhibit the strongest rectification, with the 2A-σ-2D molecule reaching the highest rectification ratio of 6.7 at 2 V. These findings demonstrate a clear link between the chemistry of isolated molecules and the physics of molecular junctions, further supported by a linear regression correlation.
Fields of Study & Subjects
Molecular Junctions and Nanostructures
Advanced Physical and Chemical Molecular Interactions
Supramolecular Chemistry and Complexes
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 28
- Issue
- 5
- Pages
- 3363–3374
- Publication date
- 1 January 2026
- Language
- EN