SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 31: Focus Session: Ion Beam Interaction with Surfaces and 2D Materials III

O 31.8: Vortrag

Dienstag, 28. März 2023, 12:30–12:45, GER 38

Light ion transmission through atomically thin material: insights from non-adiabatic first-principles simulations — •Silvan Kretschmer¹, Arkady V. Krasheninnikov¹, Anna Niggas², Lukas Fischer², and Richard A. Wilhelm² — ¹Helmholtz-Zentrum Dresden-Rossendorf, Institute of Ion Beam Physics and Materials Research, Dresden, Germany — ²TU Wien, Institute of Applied Physics, Vienna, Austria

Two-dimensional materials, as surface-only targets, are ideally suited to study the neutralization and deexcitation of charged particles. Using atomistic Ehrenfest dynamics simulations we rationalize the experimental findings obtained for transmission of H⁺ and He⁺ through graphene and 2D-MoS₂. Here semi-metal and semi-conductor are chosen exemplary to explore potentially different neutralization behaviour. Changes in the electronic structure are calculated along with the energy loss and the charge transfer from the target to the projectile during the transmission and compared to the experiment. Furthermore, low-charge state ions represent a suitable model system to validate the framework of Ehrenfest dynamics to be extended to their highly charged counter parts.