Institute of Industrial Science, the University of Tokyo, 4-6-1 Komaba, Meguro-ku, Tokyo, 153-8505 Japan.
Inorg Chem. 2010 Sep 20;49(18):8298-304. doi: 10.1021/ic1006617.
Amorphous indium zinc oxide (IZO) thin film structures of varying amounts of Zn content were investigated using X-ray diffraction measurements and molecular dynamics (MD) simulations. The characteristic amorphous structure having high oxygen coordination number and edge-shared polyhedra were confirmed using both techniques. Detailed analysis of the structural model revealed that the oxygen close-packed structure was almost realized in the nanometer range. It was also found that the number of Zn ions occupying the tetrahedral site of the oxygen close-packed structure increased with increasing ZnO content although In ions occupied the octahedral site. We conclude that the amorphous structure stability of the indium zinc oxide thin films is enhanced by the existence of Zn ions in the tetrahedral site, which block In ions in the octahedral site ordering similar to that in an In(2)O(3) crystal.
使用 X 射线衍射测量和分子动力学（MD）模拟研究了具有不同锌含量的非晶态氧化锌（IZO）薄膜结构。这两种技术都证实了具有高氧配位数和共用边多面体的典型非晶态结构。对结构模型的详细分析表明，在纳米范围内几乎实现了氧密堆积结构。还发现，尽管铟离子占据八面体位，但随着 ZnO 含量的增加，占据氧密堆积结构四面体位的锌离子数量增加。我们得出结论，氧化锌薄膜的非晶结构稳定性通过四面体位的锌离子的存在而增强，这阻止了八面体位的铟离子有序排列，类似于 In(2)O(3)晶体中的情况。
