硅纳米管吸附氧分子的第一性原理研究

发布时间：2018-05-07 04:14

本文选题：硅纳米管 + 第一性原理　；参考：《中国民航大学》2015年硕士论文

【摘要】：硅纳米管具有碳纳米管及硅纳米线的综合性质,有可能为制造纳米器件提供一种全新的硅材料。本文选择扶手椅型(5,5)硅纳米管和三种扶手椅型(5,5)硅纳米管吸附氧分子(O_2)体系为研究对象;采用基于密度泛函理论计算、结合理论分析方法,使用M-S软件包中的Visualizer模块,设计并建立硅纳米管及其吸附氧分子体系的结构模型;用平面波赝势方法软件(即CASTEP)模块,对它们的几何结构及其稳定性、电子性质和光学性质进行了计算研究,并进行了理论分析和讨论。研究表明,扶手椅型(5,5)硅纳米管体系的结构稳定,计算实践也表明所选用的计算方法和研究方案可行,具有一定的可靠性;扶手椅型(5,5)硅纳米管具有半导体性质、禁带宽度较小,仅为0.474eV,属于窄带隙直接半导体。在100nm~800nm波长范围,扶手椅型(5,5)硅纳米管光学吸收系数较大,可用于制备可见光-紫外光吸收材料。三种扶手椅型(5,5)硅纳米管-O2A、(5,5)硅纳米管-O2B、(5,5)硅纳米管-O2C体系的结构稳定。这表明,扶手椅型(5,5)硅纳米管具有吸附氧分子的能力,在吸附氧气方面具有可能的应用价值。在吸附氧气后,扶手椅型(5,5)硅纳米管-O_(2A),(5,5)硅纳米管-O_(2B)和(5,5)硅纳米管-O_(2C)的禁带宽度分别为0.337、0.384和0.387eV,均较(5,5)硅纳米管均有一定程度减小,都属于窄带隙直接半导体。在0-1000nm波长范围,这三种体系光学吸收系数都较大,都可用于制备可见光-紫外光吸收材料和气体传感材料。
[Abstract]:Silicon nanotubes have the comprehensive properties of carbon nanotubes and silicon nanowires, which may provide a new silicon material for the fabrication of nanodevices. In this paper, we choose the system of armchair and three kinds of armchair nanotubes to adsorb oxygen molecule O _ 2), and use the Visualizer module in M-S software package, which is based on density functional theory and theoretical analysis method. The structural models of silicon nanotubes and their oxygen adsorbed molecular systems were designed and established, their geometric structures, their stability, electronic properties and optical properties were calculated and studied by means of plane wave pseudopotential method software (CASTEP). Theoretical analysis and discussion are carried out. The results show that the structure of the armchair type Si nanotube system is stable, the calculation practice also shows that the calculation method and the research scheme are feasible and have certain reliability, and the armchair type Si nanotube has the semiconductor property. The band gap is only 0.474eV, which is a narrow band gap direct semiconductor. In the range of 100nm~800nm wavelength, the armchair type Si nanotubes have a large optical absorption coefficient, which can be used to prepare visible and ultraviolet light absorption materials. The structure of three kinds of armchair type (5 / 5) silicon nanotubes (-O _ 2A _ 2O _ 5) Si nanotubes / O _ 2B _ 2O _ 5) Si nanotubes / O _ 2C system is stable. This indicates that armchair type 5 / 5) silicon nanotubes have the ability to adsorb oxygen molecules and have potential application value in oxygen adsorption. After oxygen adsorption, armchair type 5 / 5) silicon nanotubes-O / O / O _ (5) Si nanotubes / O _ 2 / T _ 2B) and Si _ (5 / O _ (5) / S _ 5 / T _ 2C) are 0.337e 0.384 and 0.387 EV, respectively, which are smaller than those of 555) silicon nanotubes, which belong to narrow band gap direct semiconductors. In the 0-1000nm wavelength range, the optical absorption coefficients of these three systems are all large, and can be used to prepare visible and ultraviolet light absorption materials and gas sensing materials.
【学位授予单位】：中国民航大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：TB383.1;O647.3

【相似文献】