Understanding resonant charge transport through weakly coupled single-molecule junctions

James O. Thomas (), Bart Limburg (), Jakub K. Sowa, Kyle Willick, Jonathan Baugh, G. Andrew D. Briggs, Erik M. Gauger, Harry L. Anderson () and Jan A. Mol ()
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James O. Thomas: University of Oxford, Chemistry Research Laboratory
Bart Limburg: University of Oxford, Chemistry Research Laboratory
Jakub K. Sowa: University of Oxford
Kyle Willick: University of Waterloo
Jonathan Baugh: University of Waterloo
G. Andrew D. Briggs: University of Oxford
Erik M. Gauger: Heriot-Watt University
Harry L. Anderson: University of Oxford, Chemistry Research Laboratory
Jan A. Mol: University of Oxford

Nature Communications, 2019, vol. 10, issue 1, 1-9

Abstract: Abstract Off-resonant charge transport through molecular junctions has been extensively studied since the advent of single-molecule electronics and is now well understood within the framework of the non-interacting Landauer approach. Conversely, gaining a qualitative and quantitative understanding of the resonant transport regime has proven more elusive. Here, we study resonant charge transport through graphene-based zinc-porphyrin junctions. We experimentally demonstrate an inadequacy of non-interacting Landauer theory as well as the conventional single-mode Franck–Condon model. Instead, we model overall charge transport as a sequence of non-adiabatic electron transfers, with rates depending on both outer and inner-sphere vibrational interactions. We show that the transport properties of our molecular junctions are determined by a combination of electron–electron and electron-vibrational coupling, and are sensitive to interactions with the wider local environment. Furthermore, we assess the importance of nuclear tunnelling and examine the suitability of semi-classical Marcus theory as a description of charge transport in molecular devices.

Date: 2019
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DOI: 10.1038/s41467-019-12625-4

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