Lattice-Induced Properties of 2D Framework Materials (C06)

• Subject Area: Theoretical Chemistry: Molecules, Materials, Surfaces ; Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 417590517

The project will computationally design 2D framework materials (2D COFs, 2D MOF, 2DPs) with particular lattice topologies, explore their properties as single-/few-layer materials. It is expected, that interlayer interactions depending on stacking orientation and alter the electronic properties. For the most interesting representatives computationally designed monomers able to form these lattices via state-of-the-art coupling reactions will be designed. After thorough evaluation of stability factors and formation routes it will be possible to suggest promising novel 2D framework materials to partners of research area A. Moreover, the project assist in the characterization of vibrational spectroscopy, core-hole spectroscopy, and simulation of Kelvin probe experiments.

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