Regensburg 2025 – wissenschaftliches Programm

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HL: Fachverband Halbleiterphysik

HL 30: Focus Session: Young Semiconductor Forum

HL 30.5: Hauptvortrag

Mittwoch, 19. März 2025, 11:45–12:15, H13

Data-driven Design of Next Generation 2D Materials and Their Heterostructures — •Rico Friedrich — TU Dresden — Helmholtz-Zentrum Dresden-Rossendorf — Duke University, USA

Two-dimensional (2D) materials and their heterostructures provide an extensive platform for realizing advanced electronic and magnetic functionalities at the nanoscale. While individual 2D systems are traditionally obtained from bulk layered compounds bonded by weak van der Waals (vdW) forces, the recent surprising experimental realization of semiconducting non-vdW 2D materials derived from non-layered crystals [1] opens up a new direction.

As outlined by our recent data-driven investigations employing autonomous ab initio calculations [2, 3], several dozens of new candidates showcase a wide range of appealing electronic, optical, and in particular magnetic properties owing to the (magnetic) cations at the active surfaces of the sheets. Further generalizing the data-driven modelling approach to all inorganic compounds provides fundamental insights into the exfoliation and cleavage of crystals. At the same time, chemical tuning by surface passivation provides a valuable handle to further control the electronic and magnetic properties of these next generation 2D compounds [4]. These features thus make non-vdW 2D materials an attractive platform for fundamental as well as applied nanoscience.

[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., Adv. Electron. Mater. 9, 2201112 (2023).

[4] T. Barnowsky et al., Nano Lett. 24, 3974 (2024).

Keywords: Data-driven materials design; 2D materials & heterostructures; non-van der Waals compounds; high-throughput ab initio calculations; magnetism & spintronics