Jump to main content
Jump to site search

Issue 45, 2018
Previous Article Next Article

Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies

Author affiliations

Abstract

We present a consistent interatomic force field for indium sesquioxide (In2O3) and tin dioxide (SnO2) that has been derived to reproduce lattice energies and, consequently, the oxygen vacancy formation energies in the respective binary compounds. The new model predicts the dominance of Frenkel-type disorder in SnO2 and In2O3, in good agreement with ab initio defect calculations. The model is extended to include free electron and hole polarons, which compete with charged point defects to maintain charge neutrality in a defective crystal. The stability of electrons and instability of holes with respect to point defect formation rationalises the efficacy of n-type doping in tin doped indium oxide (ITO), a widely employed transparent conducting oxide in optoelectronic applications. We investigate the clustering of Sn substitutional and oxygen interstitial sites in ITO, finding that the dopants substitute preferentially on the cation crystallographic d site in the bixbyite unit cell, in agreement with experiment. The force field described here provides a useful avenue for the investigation of the defect properties of extended transparent conducting oxide systems, including solid solutions.

Graphical abstract: Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies

Back to tab navigation

Article information


Submitted
20 Sep 2018
Accepted
15 Oct 2018
First published
22 Oct 2018

This article is Open Access

J. Mater. Chem. C, 2018,6, 12386-12395
Article type
Paper

Defect formation in In2O3 and SnO2: a new atomistic approach based on accurate lattice energies

Q. Hou, J. Buckeridge, T. Lazauskas, D. Mora-Fonz, A. A. Sokol, S. M. Woodley and C. R. A. Catlow, J. Mater. Chem. C, 2018, 6, 12386
DOI: 10.1039/C8TC04760J

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements