Department of Chemistry and.
ACS Nano. 2013 Dec 23;7(12):10747-51. doi: 10.1021/nn403836d. Epub 2013 Nov 15.
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.
现有的铟锌氧化物 (IZO) 和铟铁锌氧化物 (IFZO) 晶体结构模型与电子显微镜数据相冲突。我们提出了一个基于 IZO 和 IFZO 纳米线的成像和光谱学的模型，并使用密度泛函理论对其进行了验证。该模型的特征是一个 {121 [符号：见正文]}“锯齿”层，它是一个包含五配位铟和/或铁原子的反演畴界。观察到的 [符号：见正文] 值越高，铁的比例越大。我们提出了一种形成机制，其中基底包含物和锯齿从纳米线的表面一起向内扩散。
