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

17 February 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

The present Comment demonstrates important flaws of the paper Phys. Chem. Chem. Phys. 2022, 24, 11958 by Opodi 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 I2 from the exact current I1</> do not exceed 3% for model parameters where Opodi 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 et al themselves.

Keywords

molecular electronics
nanojunctions
single level model

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