基于二维纳米材料的气敏传感性质研究

发布时间：2018-04-16 10:37

本文选题：二维纳米材料 + 第一性原理　；参考：《南京邮电大学》2017年硕士论文

【摘要】：近年来,二维纳米材料的出现引起了科学界极高的关注,特别是最具代表性的二维纳米材料--石墨烯。经过理论与实验的探索,已证明石墨烯在纳米气体传感器的应用上存在着极大的潜力。然而,常见气体分子吸附在在纯净的石墨烯上,通常属于物理吸附,这样的吸附状态限制了它在很多方面的直接应用。通常,二维纳米材料对气体分子的吸附效率可以通过使用金属原子掺杂的手段来增强。但是用于修饰二维纳米材料表面的金属原子很容易形成一个个较小的金属团簇,此外,修饰金属还很容易被氧化,并且这些过程都是不可逆的。以上这两个因素都会导致气体分子的吸附可逆性变差。由于掺杂金属原子时会产生这些实际的困难,这就迫使我们寻找一种新型的类金属材料。本文的研究课题主要包括以下工作:基于第一性原理计算,我们研究了几种气体分子在二维纳米结构材料上的吸附情况,并在气体分子和纳米结构材料之间引入范德华力,结果发现大部分气体分子的吸附能均介于物理吸附和化学吸附之间。而NO和NO2分子的吸附可以在费米能级附近产生明显的态密度变化。此外,一些分子的吸附可以产生1μB的磁矩(如NO和NO2分子)。因此,本课题的工作可以为二维纳米结构材料在气敏传感器中的潜在应用提供理论基础(通过电学和磁学方法)。
[Abstract]:In recent years, the appearance of two-dimensional nanomaterials has attracted great attention of the scientific community, especially graphene, the most representative two-dimensional nano-material.Through theoretical and experimental exploration, it has been proved that graphene has great potential in the application of nano-gas sensors.However, the common gas molecules adsorbed on pure graphene are usually physically adsorbed, which limits its direct application in many aspects.In general, the adsorption efficiency of two-dimensional nanomaterials for gas molecules can be enhanced by doping metal atoms.However, the metal atoms used to modify the surface of two-dimensional nanomaterials are easy to form small clusters of metals. In addition, the modified metals are easily oxidized, and these processes are irreversible.Both of these factors will lead to poor adsorption reversibility of gas molecules.These practical difficulties arise when doping metal atoms, which forces us to search for a new type of metal-like material.The main contents of this paper are as follows: based on the first principle calculation, we study the adsorption of several gas molecules on two-dimensional nanostructured materials, and introduce van der Waals force between gas molecules and nanostructured materials.The results show that the adsorption energy of most gas molecules is between physical adsorption and chemical adsorption.The adsorption of no and NO2 molecules can produce obvious change of density of states near Fermi level.In addition, the adsorption of some molecules can produce a magnetic moment of 1 渭 B, such as no and NO2 molecules.Therefore, the work of this paper can provide a theoretical basis for the potential application of two-dimensional nanostructured materials in gas sensors (through electrical and magnetic methods).
【学位授予单位】：南京邮电大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：TB383.1

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