Origin of Electronic and Optical Trends in Ternary In2O3(ZnO)n Transparent Conducting Oxides (n = 1, 3, 5): Hybrid Density Functional Theory Calculations

Ternary oxides formed from zinc and indium have demonstrated potential for commercial optoelectronic applications. We present state-of-the-art hybrid density functional theory calculations for Zn-poor and Zn-rich compositions of the crystalline In ₂ O ₃ ( _{ZnO) n} compounds. We reveal the origin of the redshift in optical transitions compared to the two component oxides: symmetry forbidden band-edge transitions in In ₂ O ₃ are overcome on formation of the superlattices, with Zn-O contributions to the top of the valence band. Increasing n results in the localization of the conduction-band minimum on the In-O networks. This enhanced localization explains why Zn-poor compounds (lower n) exhibit optimal conductivity.