硼碳氮杂化纳米管的能带结构与非线性光学性质的调控机理

Boron-carbon-nitride (BCN) nanotubes are expected to be a novel candidate of one-dimensional nano materials due to the adjustable band-gap and optoelectronic properties. Up to now, a key issue for develop the application of BCN nanotubes in nano laser device filed is that how to regulate the band-gap and optoelectronic properties of BCN nanotubes to obtain nonlinear optical (NLO) nano materials with desirable function by varying the composition and structures. In this project, we intend to investigate the band-gap and NLO properties of BCN nanotubes though simulating and calculating methods. Firstly, a series of models will be constructed to compare the influence of the composition proportion, connecting style, doping pattern and other factors on the band-gap and NLO properties of BCN nanotubes with different chiralities. Subsequently, we intend to explore effective strategies to adjust the band gap and improve the NLO properties of BCN nanotubes. The results could reveal the key factor that influences the band gap and NLO properties of BCN nanotubes. Besides, the structure-property relationship between the microcosmic structure and macroscopic NLO response of BCN nanotubes would be shown. The investigation might provide theoretical basis and new perspective for expanding the applications of BCN nanotubes in the novel NLO nano materials fields.

硼碳氮杂化纳米管因其带隙和光电性质的可调性而逐渐成为新型一维纳米材料研究的一个热点。目前，如何通过控制组成与结构来调节其能带结构和光电性质从而得到具有特定功能的非线性光学纳米材料是发展硼碳氮杂化纳米管在激光器件领域应用所面临的一个关键问题。本项目拟应用理论计算与模拟来研究硼碳氮杂化纳米管的能带结构和非线性光学性质的调控机理。首先构建一系列模型对比研究元素组成比例、连接方式和掺杂模式等因素对不同手性结构的硼碳氮杂化纳米管能带结构和非线性光学性质的影响程度。在此基础上，进一步探究如何通过有效的后修饰策略来调节硼碳氮杂化纳米管的能带结构并改善其非线性光学性质。通过本项目的研究有望从理论上揭示影响硼碳氮杂化纳米管的非线性光学性质的关键因素，建立其微观结构与宏观非线性光学效应之间的构效关系。这些研究将为拓展硼碳氮杂化纳米管在纳米激光器件领域的应用提供理论支持和新思路。

硼碳氮杂化纳米管因其能带结构和光电性质的可调性成为新型一维纳米材料的一个研究热点。发展硼碳氮杂化纳米管在纳米激光器件领域应用所面临的一个关键问题是：如何通过控制组成与结构来调节其能带结构和光电性质从而得到具有特定功能的非线性光学纳米材料。本项目通过理论计算与模拟研究了硼碳氮杂化纳米管的能带结构和非线性光学性质的调控机理。首先确定硼碳氮杂化纳米管能带结构和非线性光学性质与元素组成比例、连接方式和掺杂模式的依赖关系。在此基础上，探究锂原子端位修饰的策略来调节硼碳氮杂化纳米管的能带结构。最后，还从化学键变化的角度提出构建硼-碳，碳氮-键的合成策略。这些研究将为拓展硼碳氮杂化纳米管在纳米激光器件领域的应用提供新思路。