SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 47: 2D Materials II: Growth, Structure and Substrate Interaction I

O 47.1: Vortrag

Mittwoch, 29. März 2023, 10:30–10:45, GER 37

Two-Dimensional Non-van der Waals Materials from Data-Driven ResearchTom Barnowsky1,2, Mahdi Ghorbani-Asl1, Stefano Curtarolo3, Arkady V. Krasheninnikov1,4, and •Rico Friedrich1,2,31Helmholtz-Zentrum Dresden-Rossendorf, Dresden — 2TU Dresden — 3Duke University, Durham, USA — 4Aalto University, Aalto, Finland

While two-dimensional (2D) materials are traditionally derived from bulk layered compounds bonded by weak van der Waals (vdW) forces, the recent surprising experimental realization of non-vdW 2D compounds obtained from non-layered crystals [1] foreshadows a new direction in 2D systems research.

Here, we present several dozens of candidates of this novel materials class derived from applying data-driven research methodologies in conjunction with autonomous ab initio calculations [2,3]. We find that the oxidation state of the surface cations of the 2D sheets is an enabling descriptor regarding the manufacturing of these systems as it determines their exfoliation energy: small oxidation states promote easy peel off [2]. When extending the set from oxides to sulfides and chlorides, the exfoliation energy becomes ultra low due to strong surface relaxations [3]. The candidates exhibit a wide range of appealing electronic, optical and magnetic properties making these systems an attractive platform for fundamental and 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., submitted (2022).

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