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

该项目将研究和预测单层/少层2D COF和堆叠2D COF的吸收/发光特性，包括特定的生色团连接物和连接器。因此，它解决了新型2DM的功能。最初的模型结构包括二吡咯亚硼和酞菁染料，这些染料将由CRC联盟合成和表征。这将使我们能够更好地理解2D COF及其几层类似物的光学性质。用于计算材料参数(电子、电子振动参数、跃迁偶极子、能量等)的MD、DFT和含时DFT(TD-DFT)。将会被雇佣。

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.