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Exciton Coupling and Conformational Changes Impacting the Excited State Properties of Metal Organic Frameworks

Windischbacher, Andreas; Steiner, Luca; Haldar, Ritesh; Wöll, Christof; Zojer, Egbert; Kelterer, Anne-Marie

In recent years, the photophysical properties of crystalline metal-organic frameworks (MOFs) have become increasingly relevant for their potential application in light-emitting devices, photovoltaics, nonlinear optics and sensing. The availability of high-quality experimental data for such systems makes them ideally suited for a validation of quantum mechanical simulations, aiming at an in-depth atomistic understanding of photophysical phenomena. Here we present a computational DFT study of the absorption and emission characteristics of a Zn-based surface-anchored metal-organic framework (Zn-SURMOF-2) containing anthracenedibenzoic acid (ADB) as linker. Combining band-structure and cluster-based simulations on ADB chromophores in various conformations and aggregation states, we are able to provide a detailed explanation of the experimentally observed photophysical properties of Zn-ADB SURMOF-2: The unexpected (weak) red-shift of the absorption maxima upon incorporating ADB chromophores into SURMOF-2 can be explained by a combination of excitonic coupling effects with conformational changes of the chromophores already in their ground state. ... mehr

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Verlagsausgabe §
DOI: 10.5445/IR/1000126341
Veröffentlicht am 18.11.2020
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Funktionelle Grenzflächen (IFG)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2020
Sprache Englisch
Identifikator ISSN: 1420-3049
KITopen-ID: 1000126341
Erschienen in Molecules
Band 25
Heft 18
Seiten Art.Nr. 4230
Vorab online veröffentlicht am 15.09.2020
Schlagwörter metal organic frameworks; SURMOF; absorption; emission; time-dependent density functional theory; aggregation
Nachgewiesen in Scopus
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