On the reliability of acquiring molecular junction parameters by Lorentzian fitting of I/V curves

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2020
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Delmas, Vincent
Diez-Cabanes, Valentin
van Dyck, Colin
Costuas, Karine
Cornil, Jérôme
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Fitting the I/V curves of molecular junctions by simple analytical models is often done to extract relevant molecular parameters such as energy level alignment or interfacial electronic coupling to build up useful property-relationships. However, such models can suffer from severe limitations and hence provide unreliable molecular parameters. This is illustrated here by extracting key molecular parameters by fitting computed voltage-dependent transmission spectra and by comparing them to the values obtained by fitting the calculated I/V curves with a typical Lorentzian model used in the literature. Doing so, we observe a large discrepancy between the two sets of values which warns us about the risks of using simple fitting expressions. Interestingly, we demonstrate that the quality of the fit can be improved by imposing the low bias conductance and Seebeck coefficient of the junction to be recovered in the fitting procedure.

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ISO 690DELMAS, Vincent, Valentin DIEZ-CABANES, Colin VAN DYCK, Elke SCHEER, Karine COSTUAS, Jérôme CORNIL, 2020. On the reliability of acquiring molecular junction parameters by Lorentzian fitting of I/V curves. In: Physical Chemistry Chemical Physics. Royal Society of Chemistry. 2020, 22(46), pp. 26702-26706. ISSN 1463-9076. eISSN 1463-9084. Available under: doi: 10.1039/D0CP05372D
BibTex
@article{Delmas2020relia-52311,
  year={2020},
  doi={10.1039/D0CP05372D},
  title={On the reliability of acquiring molecular junction parameters by Lorentzian fitting of I/V curves},
  number={46},
  volume={22},
  issn={1463-9076},
  journal={Physical Chemistry Chemical Physics},
  pages={26702--26706},
  author={Delmas, Vincent and Diez-Cabanes, Valentin and van Dyck, Colin and Scheer, Elke and Costuas, Karine and Cornil, Jérôme}
}
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