Composition-dependent structural and transport properties of amorphous transparent conducting oxides

Structural properties of amorphous In-based oxides, In - X - O with X = Zn, Ga, Sn, or Ge, are investigated using ab initio molecular dynamics liquid-quench simulations. The results reveal that indium retains its average coordination of 5.0 upon 20% X fractional substitution for In, whereas X cation...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2015-05, Vol.91 (20), Article 205203
Main Authors: Khanal, Rabi, Buchholz, D. Bruce, Chang, Robert P. H., Medvedeva, Julia E.
Format: Article
Language:English
Subjects:
Amorphous structure
Atomic properties
Carrier density
Condensed matter
Oxides
Polyhedra
Polyhedrons
Transport properties
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Summary:Structural properties of amorphous In-based oxides, In - X - O with X = Zn, Ga, Sn, or Ge, are investigated using ab initio molecular dynamics liquid-quench simulations. The results reveal that indium retains its average coordination of 5.0 upon 20% X fractional substitution for In, whereas X cations satisfy their natural coordination with oxygen atoms. This finding suggests that the carrier generation is primarily governed by In atoms, in accord with the observed carrier concentration in amorphous In-O and In - X - O. At the same time, the presence of X affects the number of six-coordinated In atoms as well as the oxygen sharing between the InO sub(6) polyhedra. Based on the obtained interconnectivity and spatial distribution of the InO sub(6) and XO sub(x) polyhedra in amorphous In - X - O, composition-dependent structural models of the amorphous oxides are derived. The results help explain our Hall mobility measurements in In - X - O thin films grown by pulsed-laser deposition and highlight the importance of long-range structural correlations in the formation of amorphous oxides and their transport properties.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.91.205203