Designing porous electronic thin-film devices

Band offsets and heteroepitaxy

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

Research output: Contribution to journalReview article

5 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)207-219
Number of pages13
JournalFaraday Discussions
Volume201
DOIs
Publication statusPublished - 2017 Jan 1

Fingerprint

Thin film devices
Epitaxial growth
thin films
electronics
Electrodes
electrodes
Carrier transport
Mechanical stability
Chemical stability
porous materials
Band structure
Lattice constants
energy bands
Porous materials
Screening
screening
Metals
diagrams
alignment
routes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry

Cite this

Butler, Keith T. ; Hendon, Christopher H. ; Walsh, Aron. / Designing porous electronic thin-film devices : Band offsets and heteroepitaxy. In: Faraday Discussions. 2017 ; Vol. 201. pp. 207-219.
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Designing porous electronic thin-film devices : Band offsets and heteroepitaxy. / Butler, Keith T.; Hendon, Christopher H.; Walsh, Aron.

In: Faraday Discussions, Vol. 201, 01.01.2017, p. 207-219.

Research output: Contribution to journalReview article

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