Publications Repository - Helmholtz-Zentrum Dresden-Rossendorf

1 Publication
Bridging the green gap: MOF hetero-multilayers assembled from porphyrinic linkers identified using computational screening
Haldar, R.; Batra, K.; Marschner, S. M.; Kuc, A. B.; Zahn, S.; Fischer, R. A.; Bräse, S.; Heine, T.; Wöll, C.;
In organic photovoltaics, porphyrins (PPs) are among the most promising compounds owing to their large absorption cross section, wide spectral range, and stability. Nevertheless, a precise adjustment of absorption band positions to reach a full coverage of the so-called green gap has not been achieved yet. We demonstrate that a tuning of the PP Q- and the Soret bands can be done using a computational approach where substitution patterns are optimized in silico. The Most promising candidate structures were then synthesized. The experimental UV/Vis data for the solvated compounds were in excellent agreement with the theoretical predictions. By attaching further functionalities, which allow using the PP chromophores as linkers for the assembly of metal-organic frameworks (MOFs), we were additionally able to exploit packing effects resulting in pronounced red shifts, which allowed to further optimizing the photophysical properties of PP assemblies. Finally, we use a layer-by-layer method to assemble the PP linkers into surface-mounted MOFs (SURMOFs), thus obtaining high optical quality, homogeneous and crystalline multilayer films. Experimental results are in full accord with the calculations, demonstrating a huge potential of computational screening methods in the tailoring of MOF and SURMOF photophysical properties.

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  • Secondary publication expected from 10.04.2020

Publ.-Id: 29010 - Permalink