Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks


Electronic structure calculations are used to develop design rules for enhanced electrical conductivity in zeolitic imidazolate frameworks. The electrical resistivity of Co2+ based zeolitic imidazolate frameworks has previously been found to be ∼1000 times lower than that of Zn2+ based materials. The electrical conductivity of the frameworks can also be tuned by ligand molecule selection. Using density functional theory calculations, this controllable electrical conductivity is explained in terms of tuneable conduction band edge character, with calculations revealing the improved hybridisation and extended band character of the Co2+ frameworks. The improvements in the methylimidazolate frameworks are understood in terms of improved frontier orbital matching between metal and ligand. The modular tuneability and previously demonstrated facile synthesis provides a route to rational design of stable framework materials for electronic applications. By outlining these design principles we provide a route to the future development of stable, electrically conductive zeolitic imidazolate frameworks.

Publication DOI: https://doi.org/10.1039/c7tc03150e
Divisions: College of Engineering & Physical Sciences > School of Infrastructure and Sustainable Engineering > Chemical Engineering & Applied Chemistry
College of Engineering & Physical Sciences
Additional Information: This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
Publication ISSN: 2050-7526
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Related URLs: https://pubs.rs ... 0E#!divAbstract (Publisher URL)
PURE Output Type: Article
Published Date: 2017-08-01
Accepted Date: 2017-07-25
Authors: Butler, Keith T.
Worrall, Stephen D (ORCID Profile 0000-0003-1969-3671)
Molloy, Christopher D.
Hendon, Christopher H
Attfield, Martin
Dryfe, |R
Walsh, Aron



Version: Published Version

License: Creative Commons Attribution

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