Maximizing the Carrier Mobilities of Metal-Organic Frameworks Comprising Stacked Pentacene Units

Egbert Zojer*, Christian Winkler

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


Charge transport properties of metal-organic frameworks (MOFs) are of distinct interest for (opto)electronic applications. In contrast to the situation in molecular crystals, MOFs allow an extrinsic control of the relative arrangement of π-conjugated entities through the framework architecture. This suggests that MOFs should enable materials with particularly high through-space charge carrier mobilities. Such materials, however, do not yet exist, despite the synthesis of MOFs with, for example, seemingly ideally packed stacks of pentacene-bearing linkers. Their rather low mobilities have been attributed to dynamic disorder effects. Using dispersion-corrected density functional theory calculations, we show that this is only part of the problem and that targeted network design involving comparably easy-to-implement structural modifications have the potential to massively boost charge transport. For the pentacene stacks, this is related to the a priori counterintuitive observation that the electronic coupling between neighboring units can be strongly increased by increasing the stacking distance.

Original languageEnglish
Pages (from-to)7002-7009
Number of pages8
JournalJournal of Physical Chemistry Letters
Issue number29
Publication statusPublished - 29 Jul 2021

ASJC Scopus subject areas

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Fields of Expertise

  • Advanced Materials Science


  • NAWI Graz


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