Critical comparison of electrode models in density functional theory based quantum transport calculations

TL;DR

This paper compares two electrode models in density functional theory-based quantum transport calculations, evaluating their accuracy and computational efficiency for different electrode structures.

Contribution

It provides a systematic comparison of parametrized Bethe lattices and quasi-one dimensional electrodes, highlighting their respective advantages and applicability in quantum transport simulations.

Findings

Parametrized Bethe lattices offer a good balance between cost and accuracy.

Results with Bethe lattices are similar to quasi-1D electrodes for large sections.

Quasi-1D electrodes are suitable for electrodes with well-defined atomic structures.

Abstract

We study the performance of two different electrode models in quantum transport calculations based on density functional theory: Parametrized Bethe lattices and quasi-one dimensional wires or nanowires. A detailed account of implementation details in both cases is given. From the systematic study of nanocontacts made of representative metallic elements, we can conclude that parametrized electrode models represent an excellent compromise between computational cost and electronic structure definition as long as the aim is to compare with experiments where the precise atomic structure of the electrodes is not relevant or defined with precision. The results obtained using parametrized Bethe lattices are essentially similar to the ones obtained with quasi one dimensional electrodes for large enough sections of these, adding a natural smearing to the transmission curves that mimics the true nature of polycrystalline electrodes. The latter are more demanding from the computational point of view, but present the advantage of expanding the range of applicability of transport calculations to situations where the electrodes have a well-defined atomic structure, as is case for carbon nanotubes, graphene nanoribbons or semiconducting nanowires. All the analysis is done with the help of codes developed by the authors which can be found in the quantum transport toolbox Alacant and are publicly available.