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O: Fachverband Oberflächenphysik

O 88: 2D Materials: Stacking and Heterostructures (joint session O/HL)

O 88.10: Vortrag

Donnerstag, 20. März 2025, 17:15–17:30, H6

High-throughput ab initio screening of 2D heterostructures — •Anastasiia Nihei^1,2, Tom Barnowsky^1,2, Roman Kempt¹, and Rico Friedrich^1,2,3 — ¹TU Dresden — ²Helmholtz-Zentrum Dresden-Rossendorf — ³Duke University, Durham, USA

Heterostructure interfaces produced by stacking two-dimensional (2D) materials facilitate the development of advanced electronic functionalities down to the atomic level. The efficient autonomous creation and computational study of these systems is, however, a challenge due to the general incommensurability of the 2D monolayers. This often results in large unit cells with hundreds to thousands of atoms.

Here, we present an extensive ab initio screening of heterostructures made of 2D systems. The approach makes use of the AFLOW-Hetbuilder – a newly developed tool that automates the heterotructure generation based on coincidence lattice theory [1,2]. It is fully integrated into the AFLOW framework [3,4]. We study the binding energy of a large set of heterostructures and also analyse their structural, electronic, and magnetic properties [5]. The presented efficient workflow can enable the systematic data-driven design of 2D heterostructures.
[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).
[5] A. Nihei et al., manuscript in preparation (2024).

Keywords: 2D materials; Heterostructures; Ab initio calculations; High-throughput computing; Data-driven materials design