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On the Electronic and Optical Properties of Metal-Organic Frameworks: Case Study of MIL-125 and MIL-125-NH2

submitted on 19.01.2020, 15:11 and posted on 21.01.2020, 11:15 by Gloria Capano, Francesco Ambrosio, Stavroula Kampouri, Kyriakos Stylianou, Alfredo Pasquarello, Berend Smit
The photoactive MIL-125 and MIL-125-NH$_{2}$ Metal-Organic Frameworks (MOFs), despite a very similar crystalline structure, exhibit different optically behaviour. Luminescence in MIL-125 decays in about 1 ns while for its amino counterpart the lifetime of the charge-carriers is at least one order of magnitude larger. The origin of this difference is the key element for understanding the photocatalytic behaviour of MIL-125-NH2 when associated with active nanoparticles, behaviour that is completely absent in MIL-125. By performing advanced
ab-initio electronic structure calculations, we find that charge-carriers interact differently in the two MOFs with subsequent effects on the luminescence lifetimes and their catalytic performances. To confirm the predictions of our model we synthesized a novel material in the MIL-125 family, MIL-125-NH2-[10%](OH)2, and confirm that our theory correctly predicts a faster decay compared to MIL-125-NH2.


NCCR MARVEL: Materials’ Revolution: Computational Design and Discovery of Novel Materials (phase I)

Swiss National Science Foundation

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Swiss National Science Foundation, Ambizione Energy Grant n.PZENP2_166888

Swiss National Supercomputing Center (CSCS) under grant number s879

Korean-Swiss Science and Technology Programme’ (KSSTP) grant no. 162130 of the Swiss National Science Foundation (SNSF)


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Ecole Polytechnique Fédérale de Lausanne (EPFL)



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Declaration of Conflict of Interest

the authors have no conflict of interests.