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.
Bibliographical noteFunding Information:
We acknowledge membership of the U. K.’s HPC Materials Chemistry Consortium (EPSRC EP/L000202) and access to computational resources through PRACE. K. T. B. is funded by the EPSRC (EP/M009580/1 and EP/J017361/1). A. W. acknowledges support from the Royal Society for a University Research Fellowship. C. H. H. made use of the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by the National Science Foundation (grant number ACI-1053575).
© 2017 The Royal Society of Chemistry.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry