Issue 43, 2017

Design of an efficient coherent multi-site single-molecule rectifier

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.

Graphical abstract: Design of an efficient coherent multi-site single-molecule rectifier

Supplementary files

Article information

Article type
Paper
Submitted
03 Jul 2017
Accepted
16 Oct 2017
First published
18 Oct 2017
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2017,19, 29187-29194

Design of an efficient coherent multi-site single-molecule rectifier

M. L. Perrin, M. Doelman, R. Eelkema and H. S. J. van der Zant, Phys. Chem. Chem. Phys., 2017, 19, 29187 DOI: 10.1039/C7CP04456A

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