Design of an efficient coherent multi-site single-molecule rectifier
ML Perrin (TU Delft - QN/van der Zant Lab)
Matthijs Doelman (Student TU Delft)
Rienk Eelkema (TU Delft - ChemE/Advanced Soft Matter)
Herre van der Zant (TU Delft - QN/van der Zant Lab)
More Info
expand_more
Other than for strictly personal use, it is not permitted to download, forward or distribute the text or part of it, without the consent of the author(s) and/or copyright holder(s), unless the work is under an open content license such as Creative Commons.
Abstract
We propose the design of a single-molecule diode with a rectification ratio exceeding a million. The employed mechanism is based on coherent resonant charge transport across a molecule that consists of four conjugated sites coupled by non-conjugated bridges. Using density functional theory calculations, we rationalize the design of the molecule and demonstrate the crucial role of aligning the sites at a specific voltage. Rectification ratios are calculated for a series of chemical substituents and demonstrate that with careful molecular design, high rectification ratios can be achieved. Finally, we comment on the shortcomings of our approach, how further improvements can be obtained and discuss some of the experimental challenges.
help_outline