Berlin 2024 – scientific programme
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O: Fachverband Oberflächenphysik
O 53: 2D Materials IV: Graphene (joint session O/TT)
O 53.5: Talk
Wednesday, March 20, 2024, 16:15–16:30, MA 005
Direct Mn implantation into graphene on Cu(111) substrate: understanding defect production in 2D materials from first-principles calculations — •Silvan Kretschmer1, Renan Villarreal2, Lino M. C. Pereira2, and Arkady V. Krasheninnikov1 — 1Institute of Ion Beam Physics and Materials Research, Helmholtz-Zentrum Dresden-Rossendorf, Dresden 01328, Germany — 2Quantum Solid State Physics, KU Leuven, 3001 Leuven, Belgium
Defects influence the properties of 2D materials tremendously, as they essentially consist of surface-only. Contrary to what their name implies, defects not only have detrimental effects, but also are introduced to tune the magnetic, electronic and optical response of 2D materials. The defect induced changes in the material and the concentration of defects produced, e.g by ion irradiation can be rationalized using first-principles calculations [1,2]. Here, we report on our recent simulation results obtained in collaboration with an experimental group on the probability to dope graphene with Mn atoms. Specifically, using ab-initio molecular dynamics we calculated the formation probability of Mn substitutional impurities in graphene on Cu(111) substrate under low-energy ion irradiation.
[1] S. Kretschmer, et.al, ACS Appl. Mater. Interfaces 10 (36), 30827--30836 (2018)
[2] S. Kretschmer, et. al, J. Phys. Chem. Lett. 13, 514--519 (2022)
Keywords: ion implantation; low-energy ion irradiation; substitution; graphene; mangan ion