Structural, Electrical, and Optical Properties of the Tetragonal, Fluorite-Related Zn0.456In1.084Ge0.460O3

Karl Rickert, Nazmi Sedefoglu, Sylvie Malo, Vincent Caignaert, Hamide Kavak, Kenneth R Poeppelmeier

Research output: Contribution to journalArticle

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Abstract

We report the discovery of Zn0.456In1.084Ge0.460O3, a material closely related to bixbyite. In contrast, however, the oxygen atoms in this new phase occupy 4 Wyckoff positions, which result in 4 four-coordinate, 24 six-coordinate (2 different Wyckoff positions), and 4 eight-coordinate sites as compared to the 32 six-coordinate (also 2 different Wyckoff positions) sites of bixbyite. This highly ordered material is related to fluorite, Ag6GeSO8, and -UO3 and is n-type with a bulk carrier concentration of 4.772 × 1014 cm-3. The reduced form displays an average room temperature conductivity of 99(11) S·cm-1 and an average optical band gap of 2.88(1) eV. These properties are comparable to those of In2O3, which is the host material for the current leading transparent conducting oxides. The structure of Zn0.456In1.084Ge0.460O3 is solved from a combined refinement of synchrotron X-ray powder diffraction and time-of-flight neutron powder diffraction and confirmed with electron diffraction. The solution is a new, layered, tetragonal structure in the I41/amd space group with a = 7.033986(19) Å and c = 19.74961(8) Å. The complex cationic topological network adopted by Zn0.456In1.084Ge0.460O3 offers the potential for future studies to further understand carrier generation in -3 eV oxide semiconductors.

Original languageEnglish
Pages (from-to)5072-5079
Number of pages8
JournalChemistry of Materials
Volume27
Issue number14
DOIs
Publication statusPublished - Jul 28 2015

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Fluorspar
Structural properties
Electric properties
Optical properties
Neutron powder diffraction
Optical band gaps
Synchrotrons
Electron diffraction
X ray powder diffraction
Oxides
Carrier concentration
Oxygen
Atoms
Temperature

ASJC Scopus subject areas

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

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Structural, Electrical, and Optical Properties of the Tetragonal, Fluorite-Related Zn0.456In1.084Ge0.460O3. / Rickert, Karl; Sedefoglu, Nazmi; Malo, Sylvie; Caignaert, Vincent; Kavak, Hamide; Poeppelmeier, Kenneth R.

In: Chemistry of Materials, Vol. 27, No. 14, 28.07.2015, p. 5072-5079.

Research output: Contribution to journalArticle

Rickert, Karl ; Sedefoglu, Nazmi ; Malo, Sylvie ; Caignaert, Vincent ; Kavak, Hamide ; Poeppelmeier, Kenneth R. / Structural, Electrical, and Optical Properties of the Tetragonal, Fluorite-Related Zn0.456In1.084Ge0.460O3. In: Chemistry of Materials. 2015 ; Vol. 27, No. 14. pp. 5072-5079.
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abstract = "We report the discovery of Zn0.456In1.084Ge0.460O3, a material closely related to bixbyite. In contrast, however, the oxygen atoms in this new phase occupy 4 Wyckoff positions, which result in 4 four-coordinate, 24 six-coordinate (2 different Wyckoff positions), and 4 eight-coordinate sites as compared to the 32 six-coordinate (also 2 different Wyckoff positions) sites of bixbyite. This highly ordered material is related to fluorite, Ag6GeSO8, and -UO3 and is n-type with a bulk carrier concentration of 4.772 × 1014 cm-3. The reduced form displays an average room temperature conductivity of 99(11) S·cm-1 and an average optical band gap of 2.88(1) eV. These properties are comparable to those of In2O3, which is the host material for the current leading transparent conducting oxides. The structure of Zn0.456In1.084Ge0.460O3 is solved from a combined refinement of synchrotron X-ray powder diffraction and time-of-flight neutron powder diffraction and confirmed with electron diffraction. The solution is a new, layered, tetragonal structure in the I41/amd space group with a = 7.033986(19) {\AA} and c = 19.74961(8) {\AA}. The complex cationic topological network adopted by Zn0.456In1.084Ge0.460O3 offers the potential for future studies to further understand carrier generation in -3 eV oxide semiconductors.",
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