Tuning the optical properties of the metal–organic framework UiO-66 <i>via</i> ligand functionalization
Marvin Treger, Adrian Hannebauer, Andreas Schaate, Jan Luca Budde, Peter Behrens, Andreas Schneider
Abstract
-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.