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Abstract
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.
Originalsprache | englisch |
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Seiten (von - bis) | 7002-7009 |
Seitenumfang | 8 |
Fachzeitschrift | Journal of Physical Chemistry Letters |
Jahrgang | 12 |
Ausgabenummer | 29 |
DOIs | |
Publikationsstatus | Veröffentlicht - 29 Juli 2021 |
ASJC Scopus subject areas
- Werkstoffwissenschaften (insg.)
- Physikalische und Theoretische Chemie
Fields of Expertise
- Advanced Materials Science
Kooperationen
- NAWI Graz
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