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Regensburg 2022 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 34: Data Driven Materials Science: Interatomic Potentials / Reduced Dimensions

MM 34.9: Talk

Thursday, September 8, 2022, 18:00–18:15, H45

Data-Driven Design of Two-Dimensional Non-van der Waals Materials — •Rico Friedrich1,2,3, Mahdi Ghorbani-Asl1, Stefano Curtarolo2, and Arkady V. Krasheninnikov1,41Helmholtz-Zentrum Dresden-Rossendorf, Dresden — 2Duke University, Durham, USA — 3TU Dresden — 4Aalto University, Aalto, Finland

Two-dimensional (2D) materials are traditionally associated with the sheets forming bulk layered compounds bonded by weak van der Waals (vdW) forces. The weak inter-layer interaction leads to a natural structural separation of the 2D subunits in the crystals, giving rise to the possibility of mechanical and liquid-phase exfoliation as well as enabling the formulation of exfoliability descriptors.

The unexpected experimental realization of non-vdW 2D compounds, for which the previously developed descriptors are not applicable, opened up a new direction in the research on 2D systems [1]. Here, we present our recent data-driven search for representatives of this novel materials class [2]. By screening the AFLOW database according to structural prototypes, 28 potentially synthesizable candidates are outlined. The oxidation state of the surface cations is found to regulate the exfoliation energy with low oxidation numbers giving rise to weak bonding — thus providing an enabling descriptor to obtain novel 2D materials. The candidates showcase a diverse spectrum of appealing electronic, optical and magnetic features.

[1] A. Puthirath Balan et al., Nat. Nanotechnol. 13, 602 (2018).

[2] R. Friedrich et al., Nano Lett. 22, 989 (2022).

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