Optical Properties of Monolayer and Few-Layer 2D Covalent Organic Frameworks (C05)

该项目将研究和预测单层/多层2D COFs和堆叠2D COFs的吸收/发光特性，包括特定的发色团连接体和连接器。因此，它解决了新型2dm的功能。最初的模型结构包括二吡咯甲烷硼和酞菁染料，它们将由CRC财团合成并表征。这将有助于更好地理解二维COFs及其少层类似物的光学特性。将使用MD、DFT和时变DFT （TD-DFT）计算材料参数（电子、电子振动参数、跃迁偶极子、能量等）。

The project will study and predict absorption/luminescence properties of single-/few-layer 2D 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. MD, DFT and time-dependent DFT (TD-DFT) for the calculation of material parameters (electronic, electron-vibration parameters, transition dipoles, energies, etc.) will be employed.