title: 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, In(2)O(3), Ga(2)O(3) and Al(2)O(3), 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 (In(2)O(3))(ZnO)(n) and (In(2)O(3))(m)(Ga(2)O(3))(l)(ZnO)(n); (ii) the relationship between elemental composition and optical and electrical behaviour, including valence band alignments; (iii) the high performance of amorphous oxide semiconductors. On the basis of these advances, the challenge of the rational design of novel electroceramic materials is discussed.
authors.affiliation: Kathleen Lonsdale Materials Chemistry, Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK.
authors.forename: Aron
authors.initials: A
authors.lastname: Walsh
authors.forename: Juarez L F
authors.initials: JL
authors.lastname: Da Silva
authors.forename: Su-Huai
authors.initials: SH
authors.lastname: Wei
mesh_terms: D004553:Electric Conductivity; D008956:Models, Chemical; D010087:Oxides / Q000737:chemistry*; D012666:Semiconductors
chemical_list: D010087:Oxides