Berlin 2024 – scientific programme

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O: Fachverband Oberflächenphysik

O 29: Poster: 2D Materials

O 29.26: Poster

Tuesday, March 19, 2024, 12:30–14:30, Poster A

Integrated Computational Approach for the Treatment of 2D Heterostructures — •Anastasiia Nihei^1,2, Roman Kempt¹, Tom Barnowsky^1,2, Thomas Heine^1,2, Stefano Curtarolo³, and Rico Friedrich^1,2,3 — ¹TU Dresden — ²Helmholtz-Zentrum Dresden-Rossendorf, Dresden — ³Duke University, Durham, USA

Heterostructure interfaces of two-dimensional (2D) materials enable the realization of advanced electronic functionalities at the nanoscale. The efficient computational ab initio modelling of these systems is, however, a challenge as it requires the proper lattice matching of the component 2D sheets with minimal strain. This often results in large structures with hundreds to thousands of atoms.

Here, we utilize the newly developed hetbuilder tool to automate the heterotructure cell construction based on coincidence lattice theory [1,2]. It is integrated with the AFLOW materials database and software [3,4] allowing for an efficient workflow for the structure generation from the bulk parent systems. We benchmark the approach by performing ab initio calculations on several different heterostructures of 2D materials and study their electronic properties.
[1] D. S. Koda et al., J. Phys. Chem. C 120, 10895 (2016).
[2] https://zenodo.org/record/4721346.
[3] M. Esters et al., Comput. Mater. Sci. 216, 111808 (2023).
[4] C. Oses et al., Comput. Mater. Sci. 217, 111889 (2023).

Keywords: 2D materials; Heterostructures; Lattice matching; ab initio calculations