Influence of Point and Line Defects on Optoelectronic and Magnetic Properties of 2D Materials: Insights from First-Principles Calculations (C01)

• Subject Area: Theoretical Condensed Matter Physics ; Computer-Aided Design of Materials and Simulation of Materials Behaviour from Atomic to Microscopic Scale ; Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 417590517

The project will focus on the relationship between defect concentration and strain in 2DMs, develop a strategy for post-synthesis introduction of impurities into inorganic 2DMs, gain control over the opto-electronic and magnetic properties of 2DMs by introducing defects and impurities, and study the role of defects upon intercalation and de-intercalation of alkali metal and other ion/atoms into bilayer and multilayer 2DMs and their HSs.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1415: Chemistry of Synthetic Two-Dimensional Materials
• Applicant Institution: Technische Universität Dresden
• Project Head: Dr. Arkady Krasheninnikov