4.6 Article

Tuning the optical properties of the metal-organic framework UiO-66 via ligand functionalization

Journal

PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 25, Issue 8, Pages 6333-6341

Publisher

ROYAL SOC CHEMISTRY
DOI: 10.1039/d2cp03746g

Keywords

-

Ask authors/readers for more resources

Metal-organic frameworks (MOFs) with modular design are explored for optical applications, focusing on Zr-based UiO-66 and its derivatives. Novel UiO-66-type MOFs with bifunctional 1,4-benzenedicarboxylate (bdc) linkers are introduced and successfully synthesized. Density functional theory (DFT) and HSE06 hybrid functional calculations are used to study electronic structures and optical properties. The refractive index dispersion of seven UiO-66-type materials is compared, showing the potential for tailored optical properties.
Metal-organic frameworks (MOFs) are a promising class of materials for optical applications, especially due to their modular design which allows fine-tuning of the relevant properties. The present theoretical study examines the Zr-based UiO-66-MOF and derivatives of it with respect to their optical properties. Starting from the well-known monofunctional amino- and nitro-functionalized UiO-66 derivatives, we introduce novel UiO-66-type MOFs containing bifunctional push-pull 1,4-benzenedicarboxylate (bdc) linkers. The successful synthesis of such a novel UiO-66 derivative is also reported. It was carried out using a para-nitroaniline (PNA)-based bdc-analogue linker. Applying density functional theory (DFT), suitable models for all UiO-66-MOF analogues were generated by assessing different exchange-correlation functionals. Afterwards, HSE06 hybrid functional calculations were performed to obtain the electronic structures and optical properties. The detailed HSE06 electronic structure calculations were validated with UV-Vis measurements to ensure reliable results. Finally, the refractive index dispersion of the seven UiO-66-type materials is compared, showing the possibility to tailor the optical properties by the use of functionalized linker molecules. Specifically, the refractive index can be varied over a wide range from 1.37 to 1.78.

Authors

I am an author on this paper
Click your name to claim this paper and add it to your profile.

Reviews

Primary Rating

4.6
Not enough ratings

Secondary Ratings

Novelty
-
Significance
-
Scientific rigor
-
Rate this paper

Recommended

No Data Available
No Data Available