Structure Design and Development of Metal Oxide Superlattice as New Electronic Materials

新型电子材料金属氧化物超晶格的结构设计与开发

• 批准号: 09355030
• 负责人: MIYAMOTO Akira
• 金额: $ 17.98万
• 依托单位: TOHOKU UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (A)
• 财政年份: 1997
• 资助国家: 日本
• 起止时间: 1997 至 1999
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-09355030/
• 关键词: New Electronics Materials; Oxide Superlattice; Structure Design; Quantum dot; αAlィイD22ィエD2OィイD23ィエD2; MgO; Crystal Growth Simulation; MOMODY; エレクトロニクス材料; 3次元周期境界条件密度汎関数計算; ZnO; 紫外レーザー; ドーピング; SrTiO_3

Metal oxides have gained much attention as new electronics materials because of their interesting properties which can not be accomplished by the silicon electronics materials. The atomic control of the metal oxide structure is a key technology for the development of their new functionality. Especially, in order to develop the metal oxide superlattice which have a novel function, the structure design on atomic level which is based on the accurate chemical and physical theories are essential. Hence, in the present study we elucidated the 2-dimensional epitaxial growth process of metal oxide superlattice by theoretical chemistry, as well as we investigated how we can construct atomically flat and smooth hetero-interface, which combination of atomic layers is stable, and what is a best buffer layer to construct ideal hetero-interface. Concretely, we developed a novel molecular dynamics program MOMODY, which can simulate the crystal growth process of metal oxide superlattice. By using the … More above simulator we clarified the crystal growth mechanism of metal oxide electronics materials, hetero-interface structure, relaxation process of lattice mismatch, surface reaction, and surface defects. Moreover, we succeeded in the design of the best buffer layer and best crystal growth condition. Especially, we clarified that the BaO/SrO is a best buffer layer for the YBCO/SrTiOィイD23ィエD2(001) interface. Furthermore, we elucidated that MgO quantum dots can be fabricated on the sapphire(0001) surface and the stability of several MgO Miller plane controls the structure of MgO thin films and quantum dots. Moreover, we developed coarse-grained crystal growth simulator and accelerated quantum chemical molecular dynamics programs which enable us to simulate the large system and chemical reaction dynamics, respectively. Some of the simulation results were confirmed by the experiments and the validity of our design was demonstrated. Finally we concluded that this project produced much amount of fruitful results for the development of atomically controlled metal oxide superlattice by the development and application of our newly developed theories and programs. Less

金属氧化物作为一种新型的电子材料，因其具有硅电子材料所无法比拟的特性而备受关注。金属氧化物结构的原子控制是开发其新功能的关键技术。尤其是为了开发具有新功能的金属氧化物超晶格，基于精确的化学和物理理论的原子级结构设计是必不可少的。因此，在本研究中，我们用理论化学的方法阐明了金属氧化物超晶格的二维外延生长过程，并研究了如何构建原子平坦光滑的异质界面，哪种原子层的组合是稳定的，以及什么是构建理想异质界面的最佳缓冲层。具体来说，我们开发了一个新颖的分子动力学程序MOMODY，它可以模拟金属氧化物超晶格的晶体生长过程。通过使用…进一步阐明了金属氧化物电子材料的晶体生长机制、异质界面结构、晶格失配的驰豫过程、表面反应和表面缺陷。此外，我们还成功地设计了最佳缓冲层和最佳晶体生长条件。特别指出BaO/SrO是YBCO/SrTiOィイD23ィエD2(001)界面的最佳缓冲层。此外，我们还阐明了在蓝宝石(0001)表面上可以制备出氧化镁量子点，并且几个氧化镁米勒平面的稳定性控制着氧化镁薄膜和量子点的结构。此外，我们还开发了粗晶生长模拟器和加速的量子化学分子动力学程序，使我们能够分别模拟大系统和化学反应动力学。通过实验验证了部分仿真结果，验证了设计的有效性。最后，通过我们新开发的理论和程序的开发和应用，我们得出结论，该项目为原子控制金属氧化物超晶格的发展产生了大量丰硕的成果。较少

项目成果

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M.Kubo 等人：“通过分子动力学研究 SrTiO_3(001) 上 Bal 层的逐层异质生长过程”化学物理杂志。

A.Chatterjee et al.: "Oxidation and stabilization of Onreconstructed Hydrogen-and Fluorine-Terminated Sil(100) Sarface:A Periodic Density Functional Study" The Journal of Physical Chemistry B. 102. 9215-9223 (1998)

A.Chatterjee 等人：“重建氢端和氟端基 Sil(100) Sarface 的氧化和稳定化：周期密度泛函研究”物理化学杂志 B. 102. 9215-9223 (1998)

M.Kuvo et al.: "Chemical Vapor Deposition Process on the 2SM-5 (010) Surface as Investigated by Molecular Dynamics"The Journal of Physical Chemistry B. 103. 1876-1880 (1999)

M.Kuvo 等人：“分子动力学研究的 2SM-5 (010) 表面化学气相沉积过程”物理化学杂志 B. 103. 1876-1880 (1999)

Y. Oumi, H. Takaba, S. S. C. Ammal, M. Kubo, K. Teraishi, A. Miyamoto, M. Kawasaki, M. Yoshimoto, and H. Koinuma: "Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials"Japanese Journal of Applied Physics. Vol. 38. 2603-260

Y. Oumi、H. Takaba、S. S. C. Ammal、M. Kubo、K. Teraishi、A. Miyamoto、M. Kawasaki、M. Yoshimoto 和 H. Koinuma：“ZnO 紫外激光发射材料的周期性边界量子化学研究”

K.Suzuki et al.: "Molecular Dynamics Simulations on Oxygen Ion Diffusion in Strained YSZ/CeO_2 Superlattice" Applied Surface Science. 130-132. 545-548 (1998)

K.Suzuki 等人：“应变 YSZ/CeO_2 超晶格中氧离子扩散的分子动力学模拟”应用表面科学。