The field of single molecule electronics is based on using single molecule devices to control current in electronic circuits. One area of interest is to reproduce the functionality of traditional components such as wires, switches, and diodes using single molecule junctions. We used computational chemistry to design diodes to investigate what molecular features affect their performance including using different donors, acceptors, and connectors. A comparison of the diode's performance was made by comparing the rectification ratio. About 50 diodes were designed and tested, with rectification ratios ranging from 1.0 to 5.8. The results indicate that multiple factors have a significant impact on the behavior and performance of the diodes. Further research is needed to understand the correlation between donor and acceptor and the rectification ratio. Future work should also investigate the electrode material in order to understand what factors have the greatest influence on diode performance.
Alem, Tinsae, "Designing Single Molecule Diode" (2022). Longwood Senior Theses. 15.