Visualization of self-organized defect clustering and concentration-dependent vacancy diffusion in MoS₂

This dataset contains atomic trajectories of defective MoS₂ monolayers generated by kinetic Monte Carlo (KMC) simulations, along with animated visualizations thereof. In each simulation, sulfur vacancies are initially distributed randomly across the lattice. Data for sulfur-vacancy concentrations of 7%, 12% and 18% are included.

The KMC code applied here is available on GitHub.

Atomic trajectories are available in the xyz-format and the corresponding animations in the mp4-format. The filenames contain the concentration of sulfur vacancies in the respective KMC simulation in %. The animations show a top-view of one MoS₂ monolayer with molybdenum atoms in blue, sulfur atoms in yellow and sulfur vacancies in red. Periodic boundary conditions were applied.