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O: Fachverband Oberflächenphysik

O 12: Poster Session I: Electronic structure theory: General

O 12.5: Poster

Monday, March 1, 2021, 10:30–12:30, P

Electronic Structure of Self-assembly Crystalline Perylene in Metal-Organic Frameworks Thin Film — •Yohanes Pramudya, Mariana Kozlowska, Shahriar Heidrich, Marius Jakoby, Liuyang Pan, Bryce Richard, Christof Wöll, Ritesh Haldar, and Wolfgang Wenzel — Karlsruhe Institute of Technology, Eggenstein-Leopoldshafen, Germany

Metal organic frameworks (MOFs) are a very versatile platform for exploring nearly unlimited chemical space of organic components linkers connected by the metal centers or vertices in various topologies and their self-assembly for device optimization. Here, we demonstrated the impact of interchromophore interactions in the photophysical properties of a surface-anchored MOF (SURMOF) based on 3,9-perylenedicarboxylicacid linkers. We predicted the structural assembly of the perylene molecules in the MOF via robust periodic density functional theory calculations and described the impact of unit topology and π*π interaction patterns on spectroscopic and semiconducting properties of the MOF films. We elaborated the dual nature of excited states in the perylene MOF, where strong temperature-modulated excimer emission, enhanced by the formation of perylene J-aggregates, and low stable monomer emission was observed. We used band transport and hopping transport mechanisms to predict the semiconducting properties of perylene SURMOF-2 films as a function of inter-linker interactions and the resulting both p-type and n-type electronic transport mechanisms.