The effect of defects and disorder on the electronic properties of ZnIr2O4
Muñoz, Ramo David
Journal of Chemical Physics
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Muñoz, R. D., & Bristowe, P. (2014). The effect of defects and disorder on the electronic properties of ZnIr2O4. Journal of Chemical Physics, 141 (084704)https://doi.org/10.1063/1.4893556
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 nd 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.
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.
External DOI: https://doi.org/10.1063/1.4893556
This record's URL: https://www.repository.cam.ac.uk/handle/1810/245776
Attribution-NonCommercial 2.0 UK: England & Wales
Licence URL: http://creativecommons.org/licenses/by-nc/2.0/uk/
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