Electronic structure design for nanoporous, electrically conductive zeolitic imidazolate frameworks
File(s)
Published version
Author(s)
Type
Journal Article
Abstract
Electronic structure calculations are used to develop design rules for enhanced electrical conductivity in zeolitic imidazolate frameworks. The electrical resistivity of Co2+ based zeolitic imidazolate frameworks has previously been found to be ∼1000 times lower than that of Zn2+ based materials. The electrical conductivity of the frameworks can also be tuned by ligand molecule selection. Using density functional theory calculations, this controllable electrical conductivity is explained in terms of tuneable conduction band edge character, with calculations revealing the improved hybridisation and extended band character of the Co2+ frameworks. The improvements in the methylimidazolate frameworks are understood in terms of improved frontier orbital matching between metal and ligand. The modular tuneability and previously demonstrated facile synthesis provides a route to rational design of stable framework materials for electronic applications. By outlining these design principles we provide a route to the future development of stable, electrically conductive zeolitic imidazolate frameworks.
Date Issued
2017-08-21
Date Acceptance
2017-07-25
Citation
Journal of Materials Chemistry C, 2017, 5 (31), pp.7726-7731
ISSN
2050-7526
Publisher
Royal Society of Chemistry
Start Page
7726
End Page
7731
Journal / Book Title
Journal of Materials Chemistry C
Volume
5
Issue
31
Copyright Statement
This article is licensed under a Creative Commons Attribution 3.0 Unported Licence
License URL
Sponsor
The Royal Society
Grant Number
UF150657
Subjects
Science & Technology
Technology
Physical Sciences
Materials Science, Multidisciplinary
Physics, Applied
Materials Science
Physics
METAL-ORGANIC-FRAMEWORK
CARBON-DIOXIDE CAPTURE
THIN-FILM
IMPEDANCE SPECTROSCOPY
CHARGE-TRANSFER
MECHANISM
DEVICES
STORAGE
REDOX
SUPERCAPACITORS
Publication Status
Published