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

Kozlowska, Mariana; Pramudya, Yohanes; Jakoby, Marius; Heidrich, Shahriar; Pan, Liuyang; Richards, Bryce; Howard, Ian; Woell, Christof; Haldar, Ritesh; Wenzel, Wolfgang

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

DOI: 10.1088/1361-648X/abbc34
Zugehörige Institution(en) am KIT Institut für Mikrostrukturtechnik (IMT)
Lichttechnisches Institut (LTI)
Institut für Funktionelle Grenzflächen (IFG)
Institut für Nanotechnologie (INT)
Publikationstyp Zeitschriftenaufsatz
Publikationsjahr 2020
Sprache Englisch
Identifikator ISSN: 0953-8984, 1361-648X
KITopen-ID: 1000124296
Erschienen in Journal of physics / Condensed matter
Vorab online veröffentlicht am 28.09.2020
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