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Designing porous electronic thin-film devices: band offsets and heteroepitaxy

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Abstract

Increasing numbers of electrically active porous framework materials are being reported, with conductivities that make them attractive for technological applications. As design strategies for efficient carrier transport emerge, the next challenge is to incorporate the materials into a functioning device. In thin-film devices interface effects are of critical importance to overall function. In this article we present a method to identify compatible materials combinations to achieve mechanically robust, electronically optimal pairings. The computational screening is based on a two-step procedure: (i) matching of lattice constants to ensure interfaces with minimal epitaxial strain and therefore maximal mechanical and chemical stability; (ii) matching of absolute electron energies to construct energy-band-alignment diagrams, which can be used to screen for particular electronic applications. We apply the methodology to search for zeolitic imidazolate framework (ZIF) type materials that are compatible with native metal electrodes. The procedure allows us to predict simple routes for electrochemical deposition of ZIFs for application as conductive porous electrodes.

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Publication details

The article was received on 16 Jan 2017, accepted on 17 Feb 2017 and first published on 16 Jun 2017


Article type: Paper
DOI: 10.1039/C7FD00019G
Citation: Faraday Discuss., 2017, Advance Article
  • Open access: Creative Commons BY license
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    Designing porous electronic thin-film devices: band offsets and heteroepitaxy

    K. T. Butler, C. H. Hendon and A. Walsh, Faraday Discuss., 2017, Advance Article , DOI: 10.1039/C7FD00019G

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