Dresden 2026 – wissenschaftliches Programm
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FM: Fachverband Funktionsmaterialien
FM 6: Focus Session: Materials Discovery I – Material informatics
FM 6.3: Vortrag
Dienstag, 10. März 2026, 10:15–10:30, BEY/0138
Exfoliation and Cleavage of Crystals from a Universal Potential — •Tom Barnowsky1,2, Carsten Timm3, and Rico Friedrich1,2 — 1Theoretical Chemistry, TU Dresden — 2Institute of Ion Beam Physics and Materials Research, HZDR — 3Institute of Theoretical Physics, TU Dresden
Two-dimensional (2D) materials display unique electronic, optical, and mechanical features that differ from their three-dimensional bulk counterparts. Most known 2D materials are derived from layered crystals but recent experiments reveal that even non-layered compounds can give rise to stable so called non-van der Waals (vdW) 2D sheets [1]. Current models, however, provide limited guidance for such materials: existing descriptors and computational approaches are largely tailored to vdW layered systems [2].
We present a computational framework that predicts crystal cleavage and exfoliable 2D sheets directly from arbitrary bulk structures [3]. At its core is a universal interatomic potential enabling rapid, large-scale screening of diverse materials. Two complementary algorithms detect weakly bonded planes and iteratively isolate connected 2D subunits. Applying this approach, we identify several thousand candidate 2D materials from non-layered bulk crystals, opening a systematic route to explore and design new low-dimensional materials with unprecedented chemical and structural diversity.
[1] R. Friedrich et al., Nano Lett. 22, 989 (2022)
[2] N. Mounet et al., Nat. Nanotechnol. 13, 246 (2018)
[3] T. Barnowsky, C. Timm, & R. Friedrich, Submitted (2025)
Keywords: 2D materials; non-van der Waals compounds; data-driven research; computational materials science; high-throughput computing