User Project Details

Def-2-Dim

Production of defects in two-dimensional materials under ion and electron irradiation: insights from advanced first-principles calculations

Material Simulation / Material Science

Helmholtz-Zentrum Dresden-Rossendorf

Institute of Ion Beam Physics and Materials Research

The research project aims at studying the formation of defects in two-dimensional (2D) materials under electron and ion irradiation using atomistic simulations, and the assessment of the effects of defects on their properties. First-principles calculations are employed to understand the damage creation under electron and ion irradiation and to predict the characteristics of the defective materials. Substantial amount of computational resources will be used to study the interaction of highly charged ions with 2D materials by means of non-adiabatic Ehrenfest dynamics. The role of defects in catalytic activity of 2D materials will also be explored. The exploration and characterization of novel 2D materials by means of first-principles calculations is an additional research objective. Specifically, potential new 2D non-van der Waals materials are to be identified by high-throughput calculations in the framework of the AFLOW database.