Production of defects in two-dimensional materials under ion and electron irradiation: insights from advanced first-principles calculations Annual report on ‘Bundesprojekt’ ACID 44172 (Def-2-Dim)

The main goal of the research project with the extensive use of GCS computational resources was to study the formation of defects in two-dimensional (2D) materials under electron and ion irradiation using atomistic simulations. The influence of defects on the electronic, optical and catalytic properties of 2D materials has also been investigated. Specifically, the role of electronic excitations in the production of defects under electron irradiation was elucidated, and the types of defect formed in 2D MoS2 sheets upon cluster impacts were identified. The first-principles calculations provided insights into the post-synthesis doping of 2D materials with transition metal atoms through dislocation-mediated mechanism, and also allowed for the understanding of how the implanted species (e.g., Cl atoms) affect the electronic properties of 2D transition metal dichalcogenides. Also analytical potential molecular dynamics simulations were used to study the behavior of 2D materials under ion and cluster irradiation. The role of adatoms and surface reconstructions in the novel 2D material hematene was addressed as well. In addition to publications in peer-refereed scientific journals (8 papers published, see Refs. [1–8] and 4 manuscripts are currently under review), the obtained results were also disseminated through popular articles at different internet resources, including the GCS webpage.