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Crystalline assembly of perylene in metal–organic framework thin film: J-aggregate or excimer? Insight into the electronic structure

Kozlowska, Mariana 1; Pramudya, Yohanes 1; Jakoby, Marius 2; Heidrich, Shahriar 1; Pan, Liuyang 3; Richards, Bryce ORCID iD icon 2,4; Howard, Ian 2,4; Woell, Christof 3; Haldar, Ritesh 3; Wenzel, Wolfgang 1
1 Institut für Nanotechnologie (INT), Karlsruher Institut für Technologie (KIT)
2 Institut für Mikrostrukturtechnik (IMT), Karlsruher Institut für Technologie (KIT)
3 Institut für Funktionelle Grenzflächen (IFG), Karlsruher Institut für Technologie (KIT)
4 Lichttechnisches Institut (LTI), Karlsruher Institut für Technologie (KIT)


The spatial orientation of chromophores defines the photophysical and optoelectronic properties of a material and serves as the main tunable parameter for tailoring functionality. Controlled assembly for achieving a predefined spatial orientation of chromophores is rather challenging. Metal–organic frameworks (MOFs) are an attractive platform for exploring the virtually unlimited chemical space of organic components and their self-assembly for device optimization. Here, we demonstrate the impact of interchromophore interactions on the photophysical properties of a surface-anchored MOF (SURMOF) based on 3,9-perylenedicarboxylicacid linkers. We predict the structural assembly of the perylene molecules in the MOF via robust periodic density functional theory calculations and discuss the impact of unit topology and π-π interaction patterns on spectroscopic and semiconducting properties of the MOF films. We explain 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 are observed. We use band-like and hopping transport mechanisms to predict semiconducting properties of perylene SURMOF-2 films as a function of inter-linker interactions, demonstrating both p-type and n-type conduction mechanisms. ... mehr

Postprint §
DOI: 10.5445/IR/1000124296
Veröffentlicht am 25.04.2022
Cover der Publikation
Zugehörige Institution(en) am KIT Institut für Funktionelle Grenzflächen (IFG)
Institut für Mikrostrukturtechnik (IMT)
Institut für Nanotechnologie (INT)
Lichttechnisches Institut (LTI)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 16.10.2020
Sprache Englisch
Identifikator ISSN: 0953-8984, 1361-648X
KITopen-ID: 1000124296
HGF-Programm 43.21.04 (POF III, LK 01) Molecular Engineering
Erschienen in Journal of physics / Condensed matter
Verlag Institute of Physics Publishing Ltd (IOP Publishing Ltd)
Band 33
Heft 3
Seiten Art.Nr. 034001
Vorab online veröffentlicht am 28.09.2020
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Web of Science
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