Multi-component Transparent Conducting Oxides: Progress in Materials Modelling

TL;DR

This paper reviews recent advances in understanding multi-component transparent conducting oxides, emphasizing materials modelling via Density Functional Theory to elucidate their structures, properties, and potential for designing new electroceramic materials.

Contribution

It provides new insights into the crystal structures, composition-property relationships, and amorphous oxide semiconductors of multi-component TCOs through advanced modelling techniques.

Findings

Crystal structure principles of multi-component oxides identified

Relationship between composition and optical/electrical properties clarified

High-performance amorphous oxide semiconductors demonstrated

Abstract

Transparent conducting oxides (TCOs) play an essential role in modern optoelectronic devices through their combination of electrical conductivity and optical transparency. We review recent progress in our understanding of multi-component TCOs formed from solid-solutions of ZnO, In2O3, Ga2O3 and Al2O3, with a particular emphasis on the contributions of materials modelling, primarily based on Density Functional Theory. In particular, we highlight three major results from our work: (i) the fundamental principles governing the crystal structures of multi-component oxide structures including (In2O3)(ZnO)n, named IZO, and (In2O3)m(Ga2O3)l(ZnO)n, named IGZO; (ii) the relationship between elemental composition and optical and electrical behaviour, including valence band alignments; (iii) the high-performance of amorphous oxide semiconductors. From these advances, the challenge of the rational design of novel electroceramic materials is discussed.