Dresden 2026 – wissenschaftliches Programm
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FM: Fachverband Funktionsmaterialien
FM 6: Focus Session: Materials Discovery I – Material informatics
FM 6.2: Vortrag
Dienstag, 10. März 2026, 10:00–10:15, BEY/0138
Data-driven Discovery of 2D Non-van der Waals Materials and Design of Their Heterostructures — Anastasiia Nihei1,2, Tom Barnowsky1,2, and •Rico Friedrich1,2 — 1TU Dresden — 2Helmholtz-Zentrum Dresden-Rossendorf
Two-dimensional (2D) materials and their heterostructures are a platform to realize advanced electronic and magnetic functionalities at the nanoscale. With traditional 2D systems extracted from weakly van der Waals (vdW) bonded bulk layered compounds, the experimental fabrication of semiconducting non-vdW 2D materials obtained from non-layered crystals [1] came as a surprise.
In our recent data-driven investigations [2], we discover several dozens of new candidates exhibiting appealing electronic, optical, and magnetic properties owing to the (magnetic) cations at their active surfaces. The electronic and magnetic properties of these next generation 2D compounds are also demonstrated to be controllable by a surface chemistry approach employing for instance hydrogen passivation [3]. Eventually, their chemically bonded interfaces in non-vdW heterostructures [4] give rise to qualitatively new properties and potential functionalities including hybrid interface bands, strong magnetic coupling, and characteristic strong moiré property variations upon twisting.
[1] A. Puthirath Balan et al., Nat. Nanotechnol. 13, 602 (2018).
[2] R. Friedrich et al., Nano Lett. 22, 989 (2022).
[3] T. Barnowsky et al., Nano Lett. 24, 3974 (2024).
[4] A. Nihei et al., submitted, arXiv:2503.12209 (2025).
Keywords: Data-driven materials discovery; 2D materials; non-van der Waals compounds; high-throughput ab initio calculations; magnetism & spintronics