Subproject C05

Optical Properties of Monolayer and Few-Layer 2D Covalent Organic Frameworks

The project will study and predict absorption/luminescence properties of single- and few-layer 2D covalent organic frameworks (COFs) and stacked 2D COFs including specific chromophore linkers and connectors. It thus addresses the functionality of novel 2DMs. Initial model structures include boron dipyrromethene and phthalocyanine dyes, which will be synthesized and characterized by the CRC consortium. This will allow to better understand optical properties of 2D COFs and their few-layer analogues. Molecular dynamics (MD), density functional theory (DFT) and time-dependent DFT (TD-DFT) for the calculation of material parameters (electronic and electron-vibration parameters, transition dipoles, energies, etc.) will be employed.

Principal inverstigator

Dr. Frank Ortmann

Project status

Project completed 06/2024.