Zigzag Inversion Domain Boundaries in Indium Zinc Oxide-Based Nanowires: Structure and Formation

Existing models for the crystal structure of indium zinc oxide (IZO) and indium iron zinc oxide (IFZO) conflict with electron microscopy data. We propose a model based on imaging and spectroscopy of IZO and IFZO nanowires and verify it using density functional theory. The model features a {121 [symbol: see text]} "zigzag" layer, which is an inversion domain boundary containing 5-coordinate indium and/or iron atoms. Higher [symbol: see text] values are observed for greater proportion of iron. We suggest a mechanism of formation in which the basal inclusion and the zigzag diffuse inward together from the surface of the nanowire.