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TT: Fachverband Tiefe Temperaturen
TT 48: 2D Materials: Electronic structure, excitations, etc. II (joint session O/HL/TT)
TT 48.4: Vortrag
Mittwoch, 11. März 2026, 11:15–11:30, TRE/MATH
Production of Interstitials in 2D Transition-Metal Dichalcogenides (TMDs) by Ion Irradiation: ab-initio Simulations — •Silvan Kretschmer1, Joel Davidsson2, and Kristian S. Thygesen1 — 1CAMD, Technical University of Denmark — 2Department of Physics, Linköping University, Sweden
Defects critically shape the properties of two-dimensional (2D) materials and can be purposefully introduced to tune magnetic, electronic, and optical behavior. Low-energy ion irradiation has recently emerged as an effective route for generating specific defect types via direct implantation [1,2].
First-principles simulations are essential for understanding irradiation-induced defect formation [3], but DFT-based molecular dynamics (MD) is computationally costly and limits broad exploration of materials and irradiation conditions. Machine-learning (ML) interatomic potentials provide a high-accuracy, low-cost alternative, enabling efficient screening of large datasets such as the Impurities in 2D Materials Database [4].
Here, we benchmark a ML potential against ab-initio MD, emphasizing accurate treatment of the short interatomic distances occurring during ion impacts. We apply the fine-tuned ML to study interstitial defect formation in TMDs under low-energy ion irradiation, providing defect formation probabilities and identifying suitable ion-beam parameters for targeted defect engineering in 2D materials.
[1] 10.1038/s41699-022-00318-4 [2] 10.1021/acsnano.4c03475
[3] 10.1103/PhysRevMaterials.8.114003 [4] 10.11583/DTU.19692238
Keywords: Interstitials; Transition-Metal Dichalcogenides; Ion Irradiation; Molecular Dynamics; ab-initio