硅纳米线掺杂的结构调控和电子学性质的理论研究

项目名称： 硅纳米线掺杂的结构调控和电子学性质的理论研究

项目编号： No.11204030

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： 陆爱江

作者单位： 东华大学

项目金额： 25万元

中文摘要： 基于纳米制备技术的快速发展，硅纳米线的制备已渐趋成熟，但是构筑硅纳米线的器件仍然面临许多核心问题，特别是硅纳米线掺杂的调控等基础课题。本项目拟采用第一性原理结合分子动力学方法，通过总能计算揭示点缺陷（空位及硼、磷原子掺杂等）分布和缺陷位置对硅纳米线结构稳定性的影响；考虑缺陷位置分布之间的关联，弄清硅纳米线的缺陷浓度与缺陷耦合的关系，获得硅纳米线中缺陷的迁移机理，理论上实现硅纳米线有效掺杂的稳定结构。进一步通过考虑硅纳米线中点缺陷的局域电子与基体扩展电子的相互作用，弄清缺陷局域电子态分布与硅纳米线能态结构的关系，展示空位缺陷及硼、磷掺杂的局域电子态对硅纳米线电子学性质的影响。结合非平衡格林函数方法计算，获得具有点缺陷的硅纳米线的电流-电压分布，揭示硅纳米线的量子输运特性与点缺陷的关联。本项目的完成对实现硅纳米线掺杂的稳定结构具有重要意义，为硅纳米线实际应用提供理论基础。

中文关键词： 密度泛函；动力学模拟；纳米材料；纳米器件；电子学性质

英文摘要： Synthesis of silicon nanowires (SiNWs) has been well-developed, as the nano-meter sized materials have been studied a lot. However, there are still many a problems before SiNWs could be used in the nano-devices in reality, such as the doping of SiNWs. In this project, first principle and molecular dynamics would be employed, calculating the total energy to reveal the effect of point defects (vacancy and B/P doping) on the stability of SiNWs. As the distribution of the defefect position being considered, the relationship between defect density and the defect-defect interaction would be investigated. The migration mechanism of the defect in SiNWs and the stable structure of the doped SiNWs would be obtained, based on this theoretical simulation. More over, coupling between the local electrons induced by the defect and the electrons in the SiNW would be concerned of, and the effect of the local electronic state on the total band structure of the SiNW would be clarified. It would be regared as evidence that the vacancy and B/P doping take effect on the electronic property of the SiNWs. Combined with Non-equilibrium Green Function, I-V curves of the defective SiNWs would be computed, indicating the relationship between the quantum transport and the configuration of the point defect. Completion of this project is of i

英文关键词： Density functional theory；dynamics simulation；nano materials；nano devices；electronic properties