Title

Long-Range Structural Correlations in Amorphous Ternary In-based Oxides

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

International Standard Serial Number (ISSN)

0042-207X

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 2015 Elsevier, All rights reserved.

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