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The effect of defects and disorder on the electronic properties of ZnIr2O4.


Type

Article

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Authors

Muñoz Ramo, David 
Bristowe, Paul D 

Abstract

We analyze by means of ab initio calculations the role of imperfections on the electronic structure of ZnIr2O4, ranging from point defects in the spinel phase to the fully amorphous phase. We find that interstitial defects and anion vacancies in the spinel have large formation energies, in agreement with the trends observed in other spinels. In contrast, cation vacancies and antisites have lower formation energies. Among them, the zinc antisite and the zinc vacancy are the defects with the lowest formation energy. They are found to act as acceptors, and may be responsible for the spontaneous hole doping in the material. They may also induce optical transitions that would reduce the transparency of the material. Amorphization of ZnIr2O4 leads a large decrease of the band gap and appearance of localized states at the edges of the band gap region, which may act as charge traps and prevent amorphous ZnIr2O4 from being a good hole conductor.

Description

Keywords

0912 Materials Engineering

Journal Title

J Chem Phys

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

141

Publisher

AIP Publishing
Sponsorship
Engineering and Physical Sciences Research Council (EP/K014560/1)
Financial support for this work is provided by the European Commission through contract No.NMP3-LA-2010-246334 (ORAMA). We acknowledge computational support from the UK national high performance computing service ARCHER, for which access was obtained via the UKCP consortium and funded by EPSRC grant EP/K014560/1.