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Journal of Computational Electronics
Published in:

19-06-2023

Recursive Green’s functions optimized for atomistic modelling of large superlattice-based devices

Authors: V. Hung Nguyen, J. -C. Charlier

Published in: Journal of Computational Electronics | Issue 5/2023

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Abstract

The Green’s function method is recognized to be a very powerful tool for modelling quantum transport in nanoscale electronic devices. As atomistic calculations are generally expensive, numerical methods and related algorithms have been developed accordingly to optimize their computation cost. In particular, recursive techniques have been efficiently applied within the Green’s function calculation approach. Recently, with the discovery of Moiré materials, several attractive superlattices have been explored using these recursive Green’s function techniques. However, numerical difficulty issues were reported as most of these superlattices have relatively large supercells, and consequently a huge number of atoms to be considered. In this article, improvements to solve these issues are proposed in order to keep optimizing the recursive Green’s function calculations. These improvements make the electronic structure calculations feasible and efficient in modelling large superlattice-based devices. As an illustrative example, twisted bilayer graphene superlattices are computed and presented to demonstrate the efficiency of the method.
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Appendix
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Metadata
Title
Recursive Green’s functions optimized for atomistic modelling of large superlattice-based devices
Authors
V. Hung Nguyen
J. -C. Charlier
Publication date
19-06-2023
Publisher
Springer US
Published in
Journal of Computational Electronics / Issue 5/2023
Print ISSN: 1569-8025
Electronic ISSN: 1572-8137
DOI
https://doi.org/10.1007/s10825-023-02052-6

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