Regensburg 2022 – scientific programme
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O: Fachverband Oberflächenphysik
O 27: Electron-Driven Processes
O 27.3: Talk
Tuesday, September 6, 2022, 11:00–11:15, H6
Modeling electron beam damage in Gold nanoparticles and MoS2 — •Cuauhtemoc Nuñez Valencia1, Matthew Helmi Leth Larsen1, William B. Lomholdt2, Pei Liu2, Daniel Kelly2, Thomas W. Hansen2, and Jakob Schiøtz1 — 1DTU Physics, Technical University of Denmark, Kgs. Lyngby, Denmark — 2DTU Nanolab, Technical University of Denmark, Kgs. Lyngby, Denmark
Beam damage in High-Resolution Transmission Electron Microscopy (HRTEM) is poorly understood theoretically, and not yet well described phenomenologically. The interaction between the specimen and the electron beam changes significantly depending on the material: semiconductors (like MoS2) and metals (like Gold) have different lifetime excitations and beam damage can be triggered in different mechanism.
In this study, we investigate the beam damage in MoS2 and Gold nanoparticles simulating the macroscopic timescale with a Kinetic Monte Carlo like algorithm, using different approaches: long Molecular Dynamics (MD) simulations for Gold and statistical model using different threshold energy (T_D) values for MoS2 considering the thermal vibrations.
The second approach for modeling the beam damage in MoS2 was through ab Initio Molecular dynamics the calculation of the threshold energies for the different scenarios. Where a Kinetic Monte Carlo simulation was implemented for study the dynamics of the defect production and the beam damage for MoS2.Also, we studied the effect in the T_D when we remove or add electrons to the MoS2.