TY - JOUR
T1 - Design of an efficient coherent multi-site single-molecule rectifier
AU - Perrin, Mickael L.
AU - Doelman, Matthijs
AU - Eelkema, Rienk
AU - Van Der Zant, Herre S.J.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
UR - http://resolver.tudelft.nl/uuid:bdb95cbd-a7f7-4348-bd1a-a6c368065d45
UR - http://www.scopus.com/inward/record.url?scp=85033584466&partnerID=8YFLogxK
U2 - 10.1039/c7cp04456a
DO - 10.1039/c7cp04456a
M3 - Article
AN - SCOPUS:85033584466
SN - 1463-9076
VL - 19
SP - 29187
EP - 29194
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 43
ER -