Principal Investigator: Prof. Dr. Beate Paulus

Located at: Freie Universität Berlin

Project C04 uses first-principles methods to predict electronic and optical properties of molecules, 2D materials, and their hybrids. It studies halogen intercalation in graphite and graphene, exploring polyhalogen formation and charge transfer. The project also models Janus-functionalized TMDs, doping effects, and molecular dyes, calculating spectroscopic and STM signatures to guide and compare with experiments.

Theoretical methods: DFT-based methods