Site Dependency of the High Conductivity of Ga2In6Sn2O16

The Role of the 7-Coordinate Site

Karl Rickert, Ashfia Huq, Saul H. Lapidus, Allison Wustrow, Donald E. Ellis, Kenneth R Poeppelmeier

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

The 6-coordinated cation site is the fundamental building block of the most effective transparent conducting oxides. Ga2In6Sn2O16, however, maintains 4-, 6-, 7-, and 8-coordinated cation sites and still exhibits desirable transparency and high conductivity. To investigate the potential impact of these alternative sites, we partially replace the Sn in Ga2In6Sn2O16 with Ti, Zr, or Hf and use a combined approach of density functional theory-based calculations, X-ray diffraction, and neutron diffraction to establish that the substitution occurs preferentially on the 7-coordinate site. In contrast to Sn, the empty d orbitals of Ti, Zr, and Hf promote spd covalency with the surrounding oxygen, which decreases the conductivity. Pairing the substitutional site preference with the magnitude of this decrease demonstrates that the 7-coordinate site is the major contributor to conductivity. The optical band gaps, in contrast, are shown to be site-independent and composition-dependent. After all 7-coordinate Sn has been replaced, the continued substitution of Sn results in the formation of a 7-coordinate In antisite or replacement of 6-coordinate Sn, depending on the identity of the d0 substitute.

Original languageEnglish
Pages (from-to)8084-8093
Number of pages10
JournalChemistry of Materials
Volume27
Issue number23
DOIs
Publication statusPublished - Nov 11 2015

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Cations
Substitution reactions
Positive ions
Optical band gaps
Neutron diffraction
Transparency
Oxides
Density functional theory
Oxygen
X ray diffraction
Chemical analysis

ASJC Scopus subject areas

  • Materials Chemistry
  • Chemical Engineering(all)
  • Chemistry(all)

Cite this

Site Dependency of the High Conductivity of Ga2In6Sn2O16 : The Role of the 7-Coordinate Site. / Rickert, Karl; Huq, Ashfia; Lapidus, Saul H.; Wustrow, Allison; Ellis, Donald E.; Poeppelmeier, Kenneth R.

In: Chemistry of Materials, Vol. 27, No. 23, 11.11.2015, p. 8084-8093.

Research output: Contribution to journalArticle

Rickert, Karl ; Huq, Ashfia ; Lapidus, Saul H. ; Wustrow, Allison ; Ellis, Donald E. ; Poeppelmeier, Kenneth R. / Site Dependency of the High Conductivity of Ga2In6Sn2O16 : The Role of the 7-Coordinate Site. In: Chemistry of Materials. 2015 ; Vol. 27, No. 23. pp. 8084-8093.
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