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Issue 43, 2017
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Design of an efficient coherent multi-site single-molecule rectifier

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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

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Publication details

The article was received on 03 Jul 2017, accepted on 16 Oct 2017 and first published on 18 Oct 2017


Article type: Paper
DOI: 10.1039/C7CP04456A
Citation: Phys. Chem. Chem. Phys., 2017,19, 29187-29194
  • Open access: Creative Commons BY-NC license
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    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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