SKM 2023 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 36: Poster: 2D Materials II
O 36.4: Poster
Dienstag, 28. März 2023, 18:00–20:00, P2/EG
A New Group of Two-Dimensional Non-van der Waals Materials with Ultra Low Exfoliation Energies — •Tom Barnowsky1,2, Arkady V. Krasheninnikov1,3, and Rico Friedrich1,2 — 1Helmholtz-Zentrum Dresden-Rossendorf, 01328 Dresden, Germany — 2Theoretical Chemistry, Technische Universität Dresden, 01062 Dresden, Germany — 3Aalto University, Aalto 00076, Finland
The exfoliation energy, i.e. the energy required to separate a single two-dimensional (2D) sheet from a bulk material, is a key factor in whether such 2D systems can be made. Recently, non-van der Waals 2D compounds – materials derived from non-layered bulk counterparts – were outlined as a rich new class of nanoscale materials [1].
In our work, using data-filtering and ab-initio calculations, we propose a group of eight novel non-van der Waals 2D systems [2]. The compounds exhibit ultra-low exfoliation energies close to those of traditional van der Waals bound 2D materials. Especially for the considered sulfides, strong surface relaxations play a key role in the energy gain enabling exfoliation, while the effects of long-range dispersive interactions are minor. The candidates with the smallest exfoliation energies, 2D SbTlO3 and MnNaCl3, exhibit appealing electronic, potential topological, and magnetic features as evident from the calculated band structures.
[1] R. Friedrich et al., Nano Lett. 22, 989 (2022).
[2] T. Barnowsky et al., submitted (2022).