SKM 2023 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 17: Poster Session I

CPP 17.58: Poster

Montag, 27. März 2023, 18:00–20:00, P3

Band Gap Modification of 2D Covalent-Organic Frameworks (COFs) with Electron Rich and Electron Deficient Molecules — •Laura Fuchs, Konrad Merkel, and Frank Ortmann — School of Natural Sciences, Technische Universität München

A new type of porous materials are covalent-organic frameworks (COFs), which are suitable candidates as active substances for solar cells due to their highly tunable physical and electronic properties. Introducing electron rich (donor) and electron deficient (acceptor) regions to the molecular structure of 2D-COFs has an significant influence on the energetic levels of the highest occupied (HOMOs) and lowest unoccupied molecular orbitals (LUMOs). We provide insights to construction principles for band gap modifications by comparing the nature of the effect of widely-known electron acceptor and donor molecules[1] on the frontier electronic levels, as well as their impact on the charge density distribution using ab initio calculations within the density functional theory (DFT).

[1]Chua, M. H., Zhu, Q., Tang, T., Shah, K. W., & Xu, J. (2019). Diversity of electron acceptor groups in donor-acceptor type electrochromic conjugated polymers. Solar Energy Materials and Solar Cells, 197, 32-75.