Zerulla, B. / Li, C. / Beutel, D. / Oßwald, S. / Holzer, C. / Bürck, J. / Bräse, S. / Wöll, C. / Fernandez-Corbaton, I. / Heinke, L. / Rockstuhl, C. / Krstić, M. (2023)

Advanced Functional Materials, 2023, doi.org/10.1002/adfm.202301093

Abstract

Electronic circular dichroism is an important optical phenomenon offering insights into chiral molecular materials. On the other hand, metal–organic frameworks (MOFs) are a novel group of crystalline porous thin-film materials that provide tailor-made chemical and physical properties by carefully selecting their building units. Combining these two aspects of contemporary material research and integrating chiral molecules into MOFs promises devices with unprecedented functionality. However, considering the nearly unlimited degrees of freedom concerning the choice of materials and the geometrical details of the possibly structured films, urgently it needs to complement advanced experimental methods with equally strong modeling techniques. Most notably, these modeling techniques must cope with the challenge that the material and devices thereof cover size scales from Ångströms to mm. In response to that need, a computational workflow is outlined that seamlessly combines quantum chemical methods to capture the properties of individual molecules with optical simulations to capture the properties of functional devices made from these molecular materials. The focus is on chiral properties and applying work to UiO-67-BINOL MOFs, for which experimental results are available to benchmark the results of the simulations and explore the optical properties of cavities and metasurfaces made from that chiral material.

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