Publikationsrepositorium - Helmholtz-Zentrum Dresden-Rossendorf

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).