Interstitial oxygen in tin-doped indium oxide transparent conductors

Oliver Warschkow, Lj Miljacic, D. E. Ellis, G. González, Thomas O Mason

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

We report first-principles density functional theory calculations of interstitial oxygen in tin-doped indium oxide (ITO), a transparent conducting oxide. Interstitial oxygen plays a critical role in the defect of ITO because it is by removal of interstitial oxygen that n-type charge carriers are produced. The Frank and Köstlin defect model successfully rationalizes the observed conductivity, Sn-doping, and oxygen partial pressure dependencies of ITO by postulating that tin atoms, which substitute for indium, are clustered with interstitial oxygen. Structural evidence for such a clustering, however, remains ambiguous. Recently published Rietveld refinement results of X-ray and neutron diffraction data found interstitial oxygen to be significantly displaced (0.4 Å) from the ideal fourfold position. Our calculations show that the experimental position is plausible only if interstitial oxygen is clustered with Sn In defects at any of the three d-type cation sites nearest to the interstitial, thereby providing direct structural confirmation of the Frank and Köstlin defect model.

Original languageEnglish
Pages (from-to)616-619
Number of pages4
JournalJournal of the American Ceramic Society
Volume89
Issue number2
DOIs
Publication statusPublished - Feb 2006

Fingerprint

Tin
Indium
Oxygen
Oxides
Defects
Rietveld refinement
Neutron diffraction
indium oxide
Charge carriers
Partial pressure
Density functional theory
Cations
Positive ions
Doping (additives)
X ray diffraction
Atoms

ASJC Scopus subject areas

  • Ceramics and Composites

Cite this

Interstitial oxygen in tin-doped indium oxide transparent conductors. / Warschkow, Oliver; Miljacic, Lj; Ellis, D. E.; González, G.; Mason, Thomas O.

In: Journal of the American Ceramic Society, Vol. 89, No. 2, 02.2006, p. 616-619.

Research output: Contribution to journalArticle

Warschkow, Oliver ; Miljacic, Lj ; Ellis, D. E. ; González, G. ; Mason, Thomas O. / Interstitial oxygen in tin-doped indium oxide transparent conductors. In: Journal of the American Ceramic Society. 2006 ; Vol. 89, No. 2. pp. 616-619.
@article{c17e7b183ede4ba1942abeb9f3447368,
title = "Interstitial oxygen in tin-doped indium oxide transparent conductors",
abstract = "We report first-principles density functional theory calculations of interstitial oxygen in tin-doped indium oxide (ITO), a transparent conducting oxide. Interstitial oxygen plays a critical role in the defect of ITO because it is by removal of interstitial oxygen that n-type charge carriers are produced. The Frank and K{\"o}stlin defect model successfully rationalizes the observed conductivity, Sn-doping, and oxygen partial pressure dependencies of ITO by postulating that tin atoms, which substitute for indium, are clustered with interstitial oxygen. Structural evidence for such a clustering, however, remains ambiguous. Recently published Rietveld refinement results of X-ray and neutron diffraction data found interstitial oxygen to be significantly displaced (0.4 {\AA}) from the ideal fourfold position. Our calculations show that the experimental position is plausible only if interstitial oxygen is clustered with Sn In defects at any of the three d-type cation sites nearest to the interstitial, thereby providing direct structural confirmation of the Frank and K{\"o}stlin defect model.",
author = "Oliver Warschkow and Lj Miljacic and Ellis, {D. E.} and G. Gonz{\'a}lez and Mason, {Thomas O}",
year = "2006",
month = "2",
doi = "10.1111/j.1551-2916.2005.00708.x",
language = "English",
volume = "89",
pages = "616--619",
journal = "Journal of the American Ceramic Society",
issn = "0002-7820",
publisher = "Wiley-Blackwell",
number = "2",

}

TY - JOUR

T1 - Interstitial oxygen in tin-doped indium oxide transparent conductors

AU - Warschkow, Oliver

AU - Miljacic, Lj

AU - Ellis, D. E.

AU - González, G.

AU - Mason, Thomas O

PY - 2006/2

Y1 - 2006/2

N2 - We report first-principles density functional theory calculations of interstitial oxygen in tin-doped indium oxide (ITO), a transparent conducting oxide. Interstitial oxygen plays a critical role in the defect of ITO because it is by removal of interstitial oxygen that n-type charge carriers are produced. The Frank and Köstlin defect model successfully rationalizes the observed conductivity, Sn-doping, and oxygen partial pressure dependencies of ITO by postulating that tin atoms, which substitute for indium, are clustered with interstitial oxygen. Structural evidence for such a clustering, however, remains ambiguous. Recently published Rietveld refinement results of X-ray and neutron diffraction data found interstitial oxygen to be significantly displaced (0.4 Å) from the ideal fourfold position. Our calculations show that the experimental position is plausible only if interstitial oxygen is clustered with Sn In defects at any of the three d-type cation sites nearest to the interstitial, thereby providing direct structural confirmation of the Frank and Köstlin defect model.

AB - We report first-principles density functional theory calculations of interstitial oxygen in tin-doped indium oxide (ITO), a transparent conducting oxide. Interstitial oxygen plays a critical role in the defect of ITO because it is by removal of interstitial oxygen that n-type charge carriers are produced. The Frank and Köstlin defect model successfully rationalizes the observed conductivity, Sn-doping, and oxygen partial pressure dependencies of ITO by postulating that tin atoms, which substitute for indium, are clustered with interstitial oxygen. Structural evidence for such a clustering, however, remains ambiguous. Recently published Rietveld refinement results of X-ray and neutron diffraction data found interstitial oxygen to be significantly displaced (0.4 Å) from the ideal fourfold position. Our calculations show that the experimental position is plausible only if interstitial oxygen is clustered with Sn In defects at any of the three d-type cation sites nearest to the interstitial, thereby providing direct structural confirmation of the Frank and Köstlin defect model.

UR - http://www.scopus.com/inward/record.url?scp=33645117809&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=33645117809&partnerID=8YFLogxK

U2 - 10.1111/j.1551-2916.2005.00708.x

DO - 10.1111/j.1551-2916.2005.00708.x

M3 - Article

VL - 89

SP - 616

EP - 619

JO - Journal of the American Ceramic Society

JF - Journal of the American Ceramic Society

SN - 0002-7820

IS - 2

ER -