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Linker Conformation Effects on the Band Gap in Metal-Organic Frameworks

Abstract

In this work, we investigate how torsion in the middle aromatic ring on the terphenyldicarboxylate linker in UiO-68 affects the band gap. Furthermore, we incorporate the effect of monosubstitution on the linker (UiO-68-R; R = H, F, I, NH2, and NO2) in order to shed light on a possible route to tune the band gap by changing the torsional angle by substitutions. Our computations show that both the torsional angle and band gaps depend on the choice of the substituent, and it is, in fact, possible to tune the band gap through the substitution’s effect of locking down the middle aromatic ring at different torsional angles, in combination with the substituents’ electronic effects.

Category

Academic article

Language

English

Affiliation

  • University of Oslo
  • SINTEF Industry / Sustainable Energy Technology
  • SINTEF Industry / Materials and Nanotechnology

Year

2014

Published in

Inorganic Chemistry

ISSN

0020-1669

Volume

53

Issue

5

Page(s)

2569 - 2572

View this publication at Cristin