Skip to main content
Article
Long-Range Structural Correlations in Amorphous Ternary In-based Oxides
Vacuum
  • Julia E. Medvedeva, Missouri University of Science and Technology
  • Rabi Khanal
Abstract
Systematic investigations of ternary In-based amorphous oxides, In–X–O with X = Sn, Zn, Ga, Cd, Ge, Sc, Y, or La, are performed using ab-initio molecular-dynamics liquid-quench simulations. The results reveal that the local M–O structure remains nearly intact upon crystalline to amorphous transition and exhibit weak dependence on the composition. In marked contrast, the structural characteristics of the metal–metal shell, namely, the M–M distances and M–O–M angles that determine how MO polyhedra are connected into a network, are affected by the presence of X. Complex interplay between several factors such as the cation ionic size, metal–oxygen bond strength, as well as the natural preference for edge, corner, or face-sharing between the MO polyhedra, leads to a correlated behavior in the long-range structure. These findings highlight the mechanisms of the amorphous structure formation as well as the specifics of the carrier transport in these oxides.
Department(s)
Physics
Research Center/Lab(s)
Center for High Performance Computing Research
Comments
Special issue on Transparent Coating Materials
Keywords and Phrases
  • Ab-initio molecular dynamics,
  • Transparent amorphous oxides
Document Type
Article - Journal
Document Version
Citation
File Type
text
Language(s)
English
Rights
© 2015 Elsevier, All rights reserved.
Publication Date
4-1-2015
Citation Information
Julia E. Medvedeva and Rabi Khanal. "Long-Range Structural Correlations in Amorphous Ternary In-based Oxides" Vacuum Vol. 114 (2015) p. 142 - 149
Available at: http://works.bepress.com/julia-medvedeva/39/