Development of high refractive index UiO-66 framework derivatives via ligand halogenation

authored by

Marvin Treger, Adrian Hannebauer, Peter Behrens, Andreas M. Schneider

Abstract

UiO-66 is a Zr-based metal-organic framework (MOF) with exceptional chemical and thermal stability. The modular design of a MOF allows the tuning of its electronic and optical properties to obtain tailored materials for optical applications. Making use of the halogenation of the 1,4-benzenedicarboxylate (bdc) linker, the well-known monohalogenated UiO-66 derivatives were examined. In addition, a novel diiodo bdc based UiO-66 analogue is introduced. The novel UiO-66-I

₂ MOF is fully characterized experimentally. By applying density functional theory (DFT), fully relaxed periodic structures of the halogenated UiO-66 derivatives are generated. Subsequently, the HSE06 hybrid DFT functional is used to calculate the electronic structures and optical properties. The obtained band gap energies are validated with UV-Vis measurements to assure a precise description of the optical properties. Finally, the calculated refractive index dispersion curves are evaluated underlining the capabilities to tailor the optical properties of MOFs by linker functionalization.

Organisation(s)

Inorganic Solid State and Materials Chemistry group
PhoenixD: Photonics, Optics, and Engineering - Innovation Across Disciplines
Institute of Inorganic Chemistry
Hannover School for Nanotechnology
Laboratory of Nano and Quantum Engineering

Type

Article

Journal

Physical Chemistry Chemical Physics

Volume

Pages

15391-15399

ISSN

1463-9076

Publication date

19.05.2023

Publication status

Published

Peer reviewed

Yes

ASJC Scopus subject areas

Physics and Astronomy(all), Physical and Theoretical Chemistry

Electronic version(s)

https://doi.org/10.1039/D3CP01291C (Access: Open)