Project: Supported two-dimensional transition metal dichalcogenides under ion irradiation

Prace Call: 17th
ID: 2018184458, Leader: Mahdi Ghorbani Asl
Affiliation: Helmholtz-Zentrum Dresden-Rossendorf, DE
Research Field: Chemical Sciences and Materials
Collaborators: Arkady Krasheninnikov Helmholtz-Zentrum Dresden-Rossendorf DE , Silvan Kretschmer Helmholtz-Zentrum Dresden-Rossendorf DE , Sadegh Ghaderzadeh Helmholtz-Zentrum Dresden-Rossendorf DE , Thomas Joseph Helmholtz-Zentrum Dresden-Rossendorf DE
Resource Awarded: 37.1 Mil. core hours on Hazel Hen


Ion irradiation techniques have been extensively used for material modification, post-synthesis engineering and imaging purposes. Although the response of bulk targets to ion irradiation has been studied at length, including simulations, much less is known about the effects of ion bombardment on layered materials. In particular, the details of damage creation in supported 2D materials are not fully understood, while the majority of experiments have been carried out for 2D targets deposited on substrates. Layered transition metal dichalcogenides (TMDs) have shown spectacular physical properties which make them intriguing 2D materials for various nanoelectronic and optoelectronic applications. In this project, we assess the effects of ion irradiation on supported TMDs by using classical molecular dynamics simulations. We are particularly interested in modeling of high-dose radiation damage which requires prolonged timescale simulations. We characterize the types and assess the abundance of point defects in our structures. The evolution of atomic structure and mobility of defects at different annealing temperatures are studied. By understanding the detailed mechanisms of defect production, we investigate the possibility for nanopatterning in TMDs. The outcome of the project will help to understand the fundamental physical mechanisms underlying ion irradiation of low-dimensional materials and finding optimum parameters for a controlled defect production. This information can be useful for designing experimental setups for defect engineering of 2D nanostructures with optimized properties.