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O: Fachverband Oberflächenphysik
O 108: Poster Session VIII: Poster to Mini-Symposium: Frontiers of electronic-structure theory V
O 108.4: Poster
Thursday, March 4, 2021, 13:30–15:30, P
Impact of the structural dynamics on the electronic properties of the metal organic frameworks — •Mariana Kozlowska1, Ritesh Haldar2, Shahriar Heidrich1, Marcus Elstner3, Christof Wöll2, and Wolfgang Wenzel1 — 1Institute of Nanotechnology, Karlsruhe Institute of Technology (KIT), Germany — 2Institute of Functional Interfaces (IFG), KIT — 3Institute of Physical Chemistry (IPC), KIT
Electronic properties of organic semiconductors (OSC) depend on the assembly of molecules and their vibrational flexibility in a material. These determine the microscopic intercommunication, resulting in a materials conduction. Here, we have employed a metal-organic framework (MOF) type of assembly strategy to engineer the arrangement of the (i) OSC pentacene and (ii) the DPA-TPE (diphenylamine-tetraphenylethylene) chromophore, and demonstrated the change of the electronic and spectroscopic properties of molecules and films towards assembly in the spatially ordered MOF structure.
Using the combination of DFT, DFT-B, QM/MM methods, the charge carrier mobility, starting from the band structure and the Marcus charge hopping, to the direct propagation of charge carriers using the time dependent Schrödinger equation, coupled to the classical motion of nuclei, were performed. This allowed to identify localized frustrated rotations of the pentacene, as the reason for the breakdown of band transport, and constraining of rotations in DPA-TPE, leading to the TADF emission upon crystallization in MOF.