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

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

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Tidsskriftspublikasjon
Sammendrag
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.
Språk
Engelsk
Institusjon(er)
  • Universitetet i Oslo
  • SINTEF Industri / Bærekraftig energiteknologi
  • SINTEF Industri / Materialer og nanoteknologi
År
2014
Publisert i
Inorganic Chemistry
ISSN
0020-1669
Forlag
ACS Publications
Årgang
53
Hefte nr.
5
Side(r)
2569 - 2572