Computational screening of structural and compositional factors for electrically conductive coordination polymers

Davide Tiana, Christopher H. Hendon, Aron Walsh, Thomas P. Vaid

Research output: Contribution to journalArticle

19 Citations (Scopus)

Abstract

The combination of organic and inorganic chemical building blocks to form metal-organic frameworks (MOFs) offers opportunities for producing functional materials suitable for energy generation, storage and conversion. However, such applications rely on robust electron transport and the design of conductive hybrid materials is still in its infancy. Here we apply density functional theory to assess the important structural and compositional factors for forming conducting MOFs. We focus on 1D metal-organic polymers as a model system and assess the choice of organic, inorganic and linking units. The results demonstrate that electronic communication is sensitive to the energy and symmetry of the frontier orbitals associated with the organic and inorganic building blocks and offers guidance on how to optimise electrical conduction in hybrid materials.

Original languageEnglish
Pages (from-to)14463-14472
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number28
DOIs
Publication statusPublished - 2014 Jul 28

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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