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

Keith T. Butler, Christopher H. Hendon, Aron Walsh

Research output: Contribution to journalReview articlepeer-review

33 Scopus citations


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.

Original languageEnglish
Pages (from-to)207-219
Number of pages13
JournalFaraday Discussions
StatePublished - 2017

Bibliographical note

Publisher Copyright:
© 2017 The Royal Society of Chemistry.


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