Details
| Original language | English |
|---|---|
| Pages (from-to) | 15391-15399 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 25 |
| Issue number | 22 |
| Publication status | Published - 19 May 2023 |
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.
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In: Physical Chemistry Chemical Physics, Vol. 25, No. 22, 19.05.2023, p. 15391-15399 .
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Development of high refractive index UiO-66 framework derivatives via ligand halogenation
AU - Treger, Marvin
AU - Hannebauer, Adrian
AU - Behrens, Peter
AU - Schneider, Andreas M.
N1 - Funding Information: We acknowledge the support of the cluster system team at the Leibniz University of Hannover, Germany in the production of this work. This work is funded by the DFG under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). A. H. is grateful for being funded by the Hannover School for Nanotechnology (HSN) at the Laboratory of Nano and Quantum Engineering (LNQE). The HSN is funded by the Ministry of Science and Culture of Lower Saxony.
PY - 2023/5/19
Y1 - 2023/5/19
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=85161678467&partnerID=8YFLogxK
U2 - 10.1039/D3CP01291C
DO - 10.1039/D3CP01291C
M3 - Article
VL - 25
SP - 15391
EP - 15399
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 22
ER -