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.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2009 Feb 26|
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics