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  • c7cp04456a

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DOI

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.

Original languageEnglish
Pages (from-to)29187-29194
Number of pages8
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number43
DOIs
Publication statusPublished - 2017

ID: 32553980