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

基本信息

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

项目摘要

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

金属氧化物作为新型电子材料因其具有硅电子材料无法实现的有趣特性而受到广泛关注，特别是为了开发其新功能，金属氧化物结构的原子控制是一项关键技术。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水平的结构设计至关重要。因此，在本研究中，我们阐明了金属氧化物的二维外延生长过程。我们通过理论化学研究了超晶格，并研究了如何构建原子级平坦且光滑的异质界面，哪种原子层组合是稳定的，以及构建理想异质界面的最佳缓冲层。分子动力学程序MOMODY，可以模拟金属氧化物超晶格的晶体生长过程。通过使用上述模拟器，我们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、弛豫过程。此外，我们成功地设计了最佳缓冲层和最佳晶体生长条件，特别是，我们阐明了BaO/SrO是YBCO/SrTiO23 D2(001)的最佳缓冲层。此外，我们还阐明了 MgO 量子点可以在蓝宝石（0001）表面上制备以及几种 MgO 的稳定性。米勒平面控制了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系统和化学反应动力学的一些模拟结果。最后我们得出的结论是，通过我们新开发的理论和程序的开发和应用，该项目为原子控制金属氧化物超晶格的发展取得了丰硕的成果。