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; 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

金属氧化物已成为新电子材料的广泛关注，因为它们具有有趣的特性，而硅电子材料无法完成。金属氧化物结构的原子控制是开发其新功能的关键技术。特别是，为了开发具有新功能的金属氧化物超级晶格，基于准确的化学和物理理论的原子水平上的结构设计至关重要。因此，在本研究中，我们通过理论化学阐明了金属氧化物超级突变性的二维外延生长过程，并研究了我们如何构建原子上平坦且平滑的异质界面，它们的原子层的结合是稳定的，以及什么是最好的缓冲层以构造理想的杂物杂物。具体而言，我们开发了一种新型的分子动力学程序Momodo，它可以模拟金属氧化物超晶格的晶体生长过程。通过使用…更多的模拟器，我们阐明了金属氧化物电子材料的晶体生长机理，杂式接口结构，晶格不匹配的松弛过程，表面反应和表面缺陷。此外，我们成功地设计了最佳的缓冲层和最佳的晶体生长条件。尤其是，我们澄清说，BAO/SRO是YBCO/SRTIOI D23E D2（001）接口的最佳缓冲层。此外，我们阐明了MGO量子点可以在蓝宝石（0001）的表面上制造，并且几个MGO Miller平面的稳定性控制着MGO薄膜和量子点的结构。此外，我们开发了粗粒晶体生长模拟器和加速量子化学分子动力学程序，使我们能够分别模拟大型系统和化学反应动力学。实验证实了一些模拟结果，并证明了我们设计的有效性。最终，我们得出的结论是，该项目通过开发和应用我们新开发的理论和计划的开发和应用，为原子控制的金属氧化金属超级晶格开发产生了许多富有成果的结果。较少的