Beilstein J. Nanotechnol.2022,13, 721–729, doi:10.3762/bjnano.13.64
extendedHückelmethod [15]. It is a fast computation method with very good results for the polyaniline system. This method was used for this paper, too. Computation of the device was performed using NEGF and the extendedHückelmethod [15] to obtain the transmission of the device system, resulting in the
electrodes through unperturbed PANI chains. Therefore, the hopping influence can be ignored in the comparison with the experimental data.
Limitations and validity of the model
The extendedHückelmethod is a semi-empirical method and cannot display reality completely. To compare this model with experimental
, as seen in the I–V characteristic obtained through the extendedHückelmethod, in the saturated part, ballistic charge carrier transport of one particle takes place. Thus, for the relative resistance change data, only the initial part of the I–V diagram was taken into account. Also, the numerical
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Figure 1:
Polyaniline emeraldine base and emeraldine salt.
Beilstein J. Nanotechnol.2016,7, 418–431, doi:10.3762/bjnano.7.37
spurious structures in nonlinear ranges of current–voltage curves.
Keywords: extendedHückelmethod; Landauer formalism; molecular electronics; negative differential resistance; wide- and flat-band approximation; Introduction
Even restricted to the steady-state regime, studying charge transport through
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Figure 1:
Schematic representation of molecular transport in a two-terminal setup consisting of a molecule (M...