TY - JOUR
T1 - Captodative Substitution
T2 - A Strategy for Enhancing the Conductivity of Molecular Electronic Devices
AU - Stuyver, Thijs
AU - Zeng, Tao
AU - Tsuji, Yuta
AU - Fias, Stijn
AU - Geerlings, Paul
AU - De Proft, Frank
N1 - Funding Information:
T.S. acknowledges the Research FoundationFlanders (FWO) for a position as a research assistant (11ZG615N). T.Z. thanks Carleton University for the start-up grant (186853) and the Natural Sciences and Engineering Research Council (NSERC) of Canada for funding (RGPIN-2016-06276). Y.T. thanks the Research Institute for Information Technology (Kyushu University) for the computer facilities and financial support from JSPS KAKENHI Grant JP17K14440 and from Qdai-jump Research Program, Wakaba Challenge of Kyushu University. S.F. wishes to thank the Research Foundation Flanders (FWO) and the European Union’s Horizon 2020 Marie Sklodowska-Curie grant (No 706415) for financially supporting his postdoctoral research at the ALGC group. P.G. and F.D.P. wish to acknowledge the VUB for a Strategic Research Program. F.D.P. also acknowledges the Francqui foundation for a position as Francqui research professor. Vrije Universiteit Brussel is a member of the QCMM Ghent− Brussels Alliance Group.
Publisher Copyright:
© 2017 American Chemical Society.
PY - 2018/2/15
Y1 - 2018/2/15
N2 - We explore a new strategy to tune the conductivity of molecular electronic devices: captodative substitution. We demonstrate that a careful design of such substitution schemes on a benzene parental structure can enhance the conductivity by almost an order of magnitude under small bias. Once this new strategy has been established, we apply it to molecular wires and demonstrate that it enables the unprecedented anti-Ohmic design of wires whose conductivity increases with the length. Overall, the captodative substitution approach provides a very promising pathway toward full chemical control of the conductivity of molecules which opens up the possibility to design molecular switches with an improved on/off ratio among others.
AB - We explore a new strategy to tune the conductivity of molecular electronic devices: captodative substitution. We demonstrate that a careful design of such substitution schemes on a benzene parental structure can enhance the conductivity by almost an order of magnitude under small bias. Once this new strategy has been established, we apply it to molecular wires and demonstrate that it enables the unprecedented anti-Ohmic design of wires whose conductivity increases with the length. Overall, the captodative substitution approach provides a very promising pathway toward full chemical control of the conductivity of molecules which opens up the possibility to design molecular switches with an improved on/off ratio among others.
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U2 - 10.1021/acs.jpcc.7b10877
DO - 10.1021/acs.jpcc.7b10877
M3 - Article
AN - SCOPUS:85042141186
SN - 1932-7447
VL - 122
SP - 3194
EP - 3200
JO - Journal of Physical Chemistry C
JF - Journal of Physical Chemistry C
IS - 6
ER -