Ⅲ-Ⅴ族非磁性半导体/ZnO异质结构的铁磁性及物性调控研究

项目名称： Ⅲ-Ⅴ族非磁性半导体/ZnO异质结构的铁磁性及物性调控研究

项目编号： No.11204161

项目类型： 青年科学基金项目

立项/批准年度： 2013

项目学科： 物理学I

项目作者： 李鲁艳

作者单位： 山东建筑大学

项目金额： 25万元

中文摘要： 采用第一性原理计算的方法构造具有纤锌矿结构的Ⅲ-Ⅴ族非磁性半导体(AlN、GaN、InN)/ZnO异质结构，通过计算多种界面原子构型的结合能找到最稳定的界面结构；全面、系统地研究非磁性半导体/ZnO异质结构中界面势垒、电荷转移效应、Ⅲ-Ⅴ族非磁性半导体层的厚度、界面点缺陷的类型、浓度、化学态及深度、界面间的应力等因素对体系电、磁性质的影响；结合电子态密度、能带结构、电荷转移、磁矩分布等计算结果，总结、归纳出该体系具有铁磁性的共同特征，解明ZnO基稀磁半导体铁磁性的物理机制；在此基础上探索体系电子自旋输运相关的新效应。 本课题的研究，对阐明ZnO基稀磁半导体的铁磁性机理具有重要意义，将进一步增进对其输运性质的了解与认识，丰富对铁磁性物理的理解，并为其在器件领域的应用奠定基础。

中文关键词： 异质结构；铁磁性；第一性原理计算；；

英文摘要： Wurtzite Ⅲ-Ⅴ non-magnetic semiconductors (AlN, GaN, InN)/ZnO heterostructures will be modeled using first-principles calculation method. According to calculate the bingding energy of diverse interface atomic configurations, we would like to find the most stable interface structure. Then, we further study the effects of several factors on the electric and magnetic properties comprehensively, such as the interface barrier, charge-transfer effect, the thickness of Ⅲ-Ⅴ non-magnetic semiconductors layer, the type, concentration, valence state and depth of point defects in the interface, and the stress. Combinating the calculation results of density of states, band structure, charge-transfer and the distribution of magnetic moment, we would like to summarize the common features of the ferromagnetism, investigate the ferromagnetic mechanism and new spin-dependent transport properties of ZnO-based diluted magnetic semiconductors. The systematic study on this subject is of great importance to elucidate the ferromagnetic mechanism of ZnO-based diluted magnetic semiconductor, futher enhance the understanding and knowledge on the transport properties, enrich the comprehension on the physics of ferromagnetism, and lay an important foundation on the device applications.

英文关键词： heterostructure；ferromagnetism；first-principle calculation；；