Chemical principles for electroactive metal-organic frameworks

Aron Walsh, Keith T. Butler, Christopher H. Hendon

Research output: Contribution to journalArticle

  • 14 Citations

Abstract

Metal-organic frameworks (MOFs) are porous ordered arrays of inorganic clusters connected by organic linkers. The compositional diversity of the metal and ligand, combined with varied connectivity, has yielded more than 20,000 unique structures. Electronic structure theory can provide deep insights into the fundamental chemistry and physics of these hybrid compounds and identify avenues for the design of new multifunctional materials. In this article, a number of recent advances in materials modeling of MOFs are reviewed. We present the methodology for predicting the absolute band energies (ionization potentials) of porous solids as compared to those of standard semiconductors and electrical contacts. We discuss means of controlling the optical bandgaps by chemical modification of the organic and inorganic building blocks. Finally, we outline the principles for achieving electroactive MOFs and the key challenges to be addressed.

LanguageEnglish
Pages870-876
Number of pages7
JournalMRS Bulletin
Volume41
Issue number11
Early online date7 Nov 2016
DOIs
StatusE-pub ahead of print - 7 Nov 2016

Fingerprint

Metals
metals
Ionization potential
Optical band gaps
Chemical modification
ionization potentials
Band structure
Electronic structure
energy bands
electric contacts
Physics
Ligands
methodology
chemistry
Semiconductor materials
electronic structure
ligands
physics

Keywords

  • electronic structure
  • semiconducting
  • simulation

Cite this

Chemical principles for electroactive metal-organic frameworks. / Walsh, Aron; Butler, Keith T.; Hendon, Christopher H.

In: MRS Bulletin, Vol. 41, No. 11, 07.11.2016, p. 870-876.

Research output: Contribution to journalArticle

Walsh, A, Butler, KT & Hendon, CH 2016, 'Chemical principles for electroactive metal-organic frameworks' MRS Bulletin, vol. 41, no. 11, pp. 870-876. https://doi.org/10.1557/mrs.2016.243
Walsh, Aron ; Butler, Keith T. ; Hendon, Christopher H. / Chemical principles for electroactive metal-organic frameworks. In: MRS Bulletin. 2016 ; Vol. 41, No. 11. pp. 870-876.
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