The electronic structure of functionalized luminescent Metal-Organic Frameworks.

This project is part of a combined theoretical and experimental study. In this study, the role of linker functional groups on the photo-absorption properties of UiO-66 type materials is investigated. We aim at getting a more complete picture on the choice of functionalization, beyond the currently studied -NH2 and -NO2 groups. Both single and doubly functionalized linkers (with X=-OH,-NH2,-SH) will be used. Periodic density functional calculations will be used to obtain an in depth understanding of the evolution of the electronic structure with different functionalization of the linker. The most simple aspects being the band-gap size and the formation of gap states.