平面构型Si基纳米材料的自旋极化及电子输运性质研究

项目名称： 平面构型Si基纳米材料的自旋极化及电子输运性质研究

项目编号： No.11274143

项目类型： 面上项目

立项/批准年度： 2013

项目学科： 数理科学和化学

项目作者： 张昌文

作者单位： 济南大学

项目金额： 86万元

中文摘要： Si基纳米材料是目前纳米材料研究的最前沿领域之一，其特点在于结构新颖，物理内涵丰富，应用前景巨大。本项目拟对平面结构Si基纳米材料的生长机理、磁学性能调控和器件设计展开系统研究：（1）研究Si基纳米结构的微观形成机理，弄清材料的形貌与衬底、纳米尺寸及生长温度等的关系，预测具有优异自旋输运性质的稳定构型Si基纳米材料。（2）研究纳米片/带/结中本征缺陷和离子掺杂，以及外电场等对电荷转移量、原子间键合和形成能的影响，弄清电子的自旋极化特征和输运性质。（3）研究小型分子和分子基团等对纳米结构进行物理和化学修饰，弄清微观结构和电磁性能的关系，实现纳米材料的性能优化和功能化；（4）设计几种Si基纳米器件，分析电子结构与材料自身的手性、长度、分支的高度、宽度的关联效应，弄清自旋电子输运性质。本项目有助于我们对平面Si基纳米结构中自旋极化电子输运性质的认识，促进新型Si基纳米材料与器件的发展。

中文关键词： 第一性原理计算；硅稀；能带结构；量子自旋霍尔效应；自旋极化

英文摘要： Silicon based nanomateirals has currently undergone a flurry of research interest in fields of nanostructures due to their novel geometies, versatile physics, and thus promising potential for future nanoelectroics applications. In the present works, we would focus on how to modulate the magnetic properties of planar Si based nanostructures (silicene) and design the corresponding silicene-based nanodeives: (1) Investigate the growth micro-mechanism of silicene sheet, and clarify the effects of the size of nanostructures, deposited substrates, and growth temperature on silicene structure stability, predicting on the promising spin transport properties of two-dimensitional silicene sheet; (2) Investigate the effects of intrinsic defects, foreign atom doping, and external electric field in silicene/Si-nanoribbon/Si-superlattice on the charge transfer, bonding interactions between different atoms, and the formation energies of defects, clarifying the electronic spin polarized and transport properties; (3) Investigate how to modify the surface or interface of silicene-based nanostructures by light elements or molecular groups, and clarify the relationship between the electronic structures and magnetic properties, realizing the promosing functionalized properties of silicene-based nanostructures; (4) Design several typ

英文关键词： First-principles calculations；Silicene；Band structure；Quantum spin Hall effect；Spin polarization