Designing porous electronic thin-film devices: band offsets and heteroepitaxy
File(s)
Published version
Author(s)
Butler, KT
Hendon, CH
Walsh, A
Type
Journal Article
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.
Date Issued
2017-06-16
Date Acceptance
2017-02-17
Citation
Faraday Discussions, 2017, 201, pp.213-225
ISSN
1359-6640
Publisher
Royal Society of Chemistry
Start Page
213
End Page
225
Journal / Book Title
Faraday Discussions
Volume
201
Copyright Statement
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
License URL
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Chemistry
METAL-ORGANIC FRAMEWORK
ELECTRICAL-CONDUCTIVITY
GAS-SEPARATION
INTERFACES
DEPOSITION
COATINGS
Publication Status
Published