In silico design of mol2Dmat heterostructures (C04)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces
• Term: since 2025
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 555467911

C04 employs first-principle methods to predict electronic and optical properties for molecules, 2D materials, and hybrid systems. Halogens intercalated in graphitic materials will be investigated to reveal the formation mechanism of polyhalogens, accounting for charge transfer. C04 will investigate the arrangements of molecules on 2D materials and charge-transfer properties of mol2Dmat heterostructures, including Janus-type structures. Molecular simulations will predict optical spectra and electronic properties for various synthesized dyes and charge-transfer compounds.

• DFG Programme: Collaborative Research Centres
• Subproject of: SFB 1772: Heterostructures of Molecules and 2D- Materials
• Applicant Institution: Freie Universität Berlin
• Project Head: Professorin Dr. Beate Paulus