Print Email Facebook Twitter Design of an efficient coherent multi-site single-molecule rectifier Title Design of an efficient coherent multi-site single-molecule rectifier Author Perrin, M.L. (TU Delft QN/van der Zant Lab) Doelman, Matthijs (Student TU Delft) Eelkema, R. (TU Delft ChemE/Advanced Soft Matter) van der Zant, H.S.J. (TU Delft QN/van der Zant Lab) Date 2017 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. To reference this document use: http://resolver.tudelft.nl/uuid:bdb95cbd-a7f7-4348-bd1a-a6c368065d45 DOI https://doi.org/10.1039/c7cp04456a ISSN 1463-9076 Source Physical chemistry chemical physics (PCCP), 19 (43), 29187-29194 Part of collection Institutional Repository Document type journal article Rights © 2017 M.L. Perrin, Matthijs Doelman, R. Eelkema, H.S.J. van der Zant Files PDF c7cp04456a.pdf 2.68 MB Close viewer /islandora/object/uuid:bdb95cbd-a7f7-4348-bd1a-a6c368065d45/datastream/OBJ/view