Multi-component Transparent Conducting Oxides: Progress in Materials Modelling

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.

Part of a themed issue of Journal of Physics: Condensed Matter on "Semiconducting Oxides". In Press (2011)

References in corpus (4)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Tuning the properties of complex transparent conducting oxides: role of crystal symmetry, chemical composition and carrier generation
• Microscopic Origins of Electron and Hole Stability in ZnO
• Averaging of the electron effective mass in multicomponent transparent conducting oxides

Cited by in corpus (4)

• Transparent perovskite barium stannate with high electron mobility and thermal stability
• Electronic properties of layered multicomponent wide-bandgap oxides: a combinatorial approach
• Multiferroic CuCrO2 under High Pressure: In-Situ X-Ray Diffraction and Raman Spectroscopic Studies
• Electron effective mass and electronic structure in nonstoichiometric a-IGZO films