碳掺杂的锯齿形氮化硼纳米带的性能调控与器件设计的第一性原理模拟

Boron nitride (BN) nanoribbons are low dimensional semiconductor nano-materials that have good thermal and chemical stability and are very attractive for potential applications in the ultraviolet or even deep ultraviolet photoelectronic devices. However, the very large band gap of the nanoribbons severely limits their uses in nano-electronic devices. In this project, in order to explore their performance control so that they can be better applied in novel nano-electronic devices, the electronic and transport properties of carbon(C)-doped zigzag BN nanoribbons will be investigated by an ab initio scheme which combines nonequilibrium Green's function approach with density function theory. The effects of C impurity distribution in zigzag BN nanoribbons on the geometrical structure, band structure and magnetism will be analyzed. Then, the novel planar pn-homojunction is designed using C-doped BN nanoribbons. The rectification, negative differential resistance and so on, are expected to be in nano-electronic devices based on the pn-homojunctions by C-doping.The project will not only enrich the knowledge of electronic structures of zigzag BN nanoribbons, but also provide theoretical guidance and design proposal for their application in nano-electronic devices.

氮化硼纳米带是具有良好的热稳定性和化学稳定性的低维半导体纳米材料，在紫外甚至深紫外光电子器件方面具有潜在的应用。然而其能隙很宽，严重制约了它在纳米电子器件方面的应用。为了探索对其性能调控的有效方法，设计具有特定功能的纳米电子器件，本项目采用密度泛函理论和非平衡格林函数相结合的第一性原理方法，研究碳原子替位掺杂zigzag氮化硼纳米带的电子结构和输运特性。分析碳原子杂质的分布形貌对zigzag纳米带的微几何结构、能带结构和磁性质等方面的影响，探寻调控zigzag氮化硼纳米带电子结构的有效途径。在此基础上，基于掺杂的纳米带构建平面同质PN结，力求通过碳原子的掺杂，设计出具有整流效应、负微分电阻效应等纳米电子器件。本项目的研究既可以丰富对zigzag氮化硼纳米结构特有的电子结构的研究，也将为氮化硼纳米结构在纳米电子器件方面的应用和发展提供理论指导和量子设计方案。

本项目的目标在于揭示碳原子替位掺杂zigzag氮化硼纳米带量子结构的微观几何形貌、电子和输运性质的变化规律，阐明zigzag氮化硼纳米带中通过碳原子替位掺杂实现对纳米带电子结构和输运性质的调控机制。通过一年的研究，本项目很好的完成了预定的任务，在如下两个方面取得了重要成果：（1）碳原子随机掺杂对zigzag氮化硼纳米带磁性及电子结构的调控；（2）碳原子规律掺杂对zigzag氮化硼纳米带平面异质结输运性质的调控。迄今已发表相关论文两篇，受项目资助的论文发表在影响因子在3.0以上的RSC Advances上。