Two-Dimensional Inorganic Materials Under Electron Beam: Insights from Advanced First-Principles Calculations

Keyvisual image main
Image: Helmholtz-Zentrum Dresden-Rossendorf

First-principles atomistic computer simulations which make it possible to simulate various materials without any input parameters from the experiment (except for the chemical elements the material consists of) are powerful tools in the modern materials science. Although they require supercomputers, they not only reproduce the structure and properties of the known materials, but also make it possible to predict new ones and describe the behavior of the system under various conditions, e.g., electron irradiation. In this project, irradiation effects in two-dimensional (2D) inorganic materials were studied with the main focus on transition metal dichalcogenides. The intercalation of Li atoms into bilayer graphene was also addressed.

Read the complete user research report at the Gauss Centre for Supercomputing.

Principal Investigator

Arkady V. Krasheninnikov

Helmholtz-Zentrum Dresden-Rossendorf (Germany)