期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 22, 期 46, 页码 26702-26706出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0cp05372d
关键词
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资金
- Rennes Metropole
- Grand equipement national de calcul intensif (GENCI) [2019/2020-A0080800649/A0060800649]
- Fonds de la Recherche Scientifique de Belgique (F. R. S.-FNRS) [2.5020.11]
- Walloon Region
- French Embassy in Berlin
- Belgian National Fund for scientific research (FR-FNRS)
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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