A de novo strategy for predictive crystal engineering to tune excitonic coupling

Ritesh Haldar, Antoine Mazel, Marjan Krstić, Qiang Zhang, Marius Jakoby, Ian A. Howard, Bryce S. Richards, Nicole Jung, Denis Jacquemin, Stéphane Diring (), Wolfgang Wenzel (), Fabrice Odobel () and Christof Wöll ()
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Ritesh Haldar: Institute of Functional Interfaces (IFG)
Antoine Mazel: Chimie et Interdisciplinarité: Synthèse, Analyse, Modélisation (CEISAM), UMR 6230
Marjan Krstić: Karlsruhe Institute of Technology (KIT)
Qiang Zhang: Institute of Functional Interfaces (IFG)
Marius Jakoby: Institute of Microstructure Technology (IMT)
Ian A. Howard: Institute of Microstructure Technology (IMT)
Bryce S. Richards: Institute of Microstructure Technology (IMT)
Nicole Jung: Institute of Organic Chemistry (IOC)
Denis Jacquemin: Chimie et Interdisciplinarité: Synthèse, Analyse, Modélisation (CEISAM), UMR 6230
Stéphane Diring: Chimie et Interdisciplinarité: Synthèse, Analyse, Modélisation (CEISAM), UMR 6230
Wolfgang Wenzel: Karlsruhe Institute of Technology (KIT)
Fabrice Odobel: Chimie et Interdisciplinarité: Synthèse, Analyse, Modélisation (CEISAM), UMR 6230
Christof Wöll: Institute of Functional Interfaces (IFG)

Nature Communications, 2019, vol. 10, issue 1, 1-7

Abstract: Abstract In molecular solids, the intense photoluminescence (PL) observed for solvated dye molecules is often suppressed by nonradiative decay processes introduced by excitonic coupling to adjacent chromophores. We have developed a strategy to avoid this undesirable PL quenching by optimizing the chromophore packing. We integrated the photoactive compounds into metal-organic frameworks (MOFs) and tuned the molecular alignment by introducing adjustable “steric control units” (SCUs). We determined the optimal alignment of core-substituted naphthalenediimides (cNDIs) to yield highly emissive J-aggregates by a computational analysis. Then, we created a large library of handle-equipped MOF chromophoric linkers and computationally screened for the best SCUs. A thorough photophysical characterization confirmed the formation of J-aggregates with bright green emission, with unprecedented photoluminescent quantum yields for crystalline NDI-based materials. This data demonstrates the viability of MOF-based crystal engineering approaches that can be universally applied to tailor the photophysical properties of organic semiconductor materials.

Date: 2019
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DOI: 10.1038/s41467-019-10011-8

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