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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 28: Poster III

CPP 28.30: Poster

Wednesday, March 20, 2024, 11:30–13:30, Poster C

A Theoretical Study of the Optoelectronic Properties of WBDT Covalent Organic Frameworks — •Laura Fuchs and Frank Ortmann — TUM School of Natural Sciences, Department of Chemistry, Lichtenbergstr. 4, 85748 Garching b. München

Covalent-organic frameworks (COFs) are intriguing materials for optoelectronic applications due to their high tunability of electronic and physical properties. One such example is the electron rich 2D imine-linked WBDT, composed of a Wurster-type motif with N,N,N*,N*-tetraphenyl-1,4-phenylenediamine (W) and benzodithiophene dialdehyde (BDT). Using density-functional theory, we investigate the structure, electronic band structure and density of states of the COF. Additionally, we study electronic transitions and optical properties based on its molecular fragments, focusing on the influence of a careful fragment selection.

Keywords: COF