Comment on "A single level tunneling model for molecular junctions: evaluating the simulation methods" by Opodi et al

Abstract

The present Comment demonstrates important flaws of the paper Phys. Chem. Chem. Phys. 2022, 24, 11958 by Opodi~\emph{et al.} Their crown result (``applicability map'') aims at indicating parameter ranges wherein two approximate methods (called method 2 and 3) apply. My calculations reveal that the applicability map is a factual error. Deviations of $I_2$ from the exact current $I_1$ do not exceed 3\% for model parameters where Opodi~\emph{et al.} claimed that method 2 is inapplicable. As for method 3, the parameter range of the applicability map is beyond its scope, as stated in papers cited by Opodi~\emph{et al.}~themselves.

References in corpus (4)

• Ambipolar transition voltage spectroscopy: analytical results and experimental agreement
• Can tunneling current in molecular junctions be so strongly temperature dependent to challenge a hopping mechanism? Analytical formulas answer this question and provide important insight into large area junctions
• Estimating the Number of Molecules in Molecular Junctions Merely Based on the Low Bias Tunneling Conductance at Variable Temperature
• Can room temperature data for tunneling molecular junctions be analyzed within a theoretical framework assuming zero temperature?

Cited by in corpus (2)

• Can tunneling current in molecular junctions be so strongly temperature dependent to challenge a hopping mechanism? Analytical formulas answer this question and provide important insight into large area junctions
• Gaining insight into molecular tunnel junctions with a pocket calculator without I-V data fitting. Five-thirds protocol