Data-Driven Design of Two-Dimensional Non-van der Waals Materials

Two-dimensional (2D) materials are traditionally associated with the sheets forming bulk layered compounds bonded by weak van der Waals (vdW) forces. The unexpected experimental realization of non-vdW 2D compounds, for which 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 prototype information, 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 versatile spectrum of appealing electronic, optical and magnetic properties.

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

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