锯齿型硅纳米管和新型硅烯、硅纳米管的结构及电子特性

发布时间：2018-05-03 02:43

  本文选题：锯齿型硅纳米管 + 新型硅烯及硅纳米管　； 参考：《新疆师范大学》2017年硕士论文

【摘要】：本文采用密度泛函理论(density functional theory,DFT)研究了单、双壁硅管状团簇及对应的锯齿型硅纳米管(silicon nanotubes,SiNTs)的结构衍生、电子性质和新型硅烯(Silicene)、单壁SiNTs的稳定性及电子性质。论文主要包括以下内容及结果:1.研究了单、双壁锯齿型SiNTs从团簇到其对应的纳米管的结构衍生和电子性质。其中,着重探讨单、双壁SiNTs核的形貌和逐层生长过程。主要结论有:单壁的SiNTs核由多个五边形构成,双壁的SiNTs核由单壁的核与管状团簇经口口相接形成;在SiNTs的生长过程中,五边形和七边形起到了重要的生长作用。此外,还研究了有限长单、双壁SiNTs的结构特征。最后,基于有限长稳定的SiNTs,利用周期性边界条件(PBC)研究无限长单、双壁SiNTs的电子特性。研究结果表明,所有的单、双壁锯齿型SiNTs都具有窄带隙能带结构。2.研究了新型的Silicene和相应单壁SiNTs的稳定性及其电子性质。主要结论有:新型的Silicene和相应单壁SiNTs是由四元环和八元环交替构成;新型Silicene具有sp2杂化新型,基于不同的手性结构,单壁SiNTs具有sp3杂化或sp2-sp3杂化形式。电子特性的研究结果表明,新型的Silicene具有金属特征,新型SiNTs都是直接带隙半导体。
[Abstract]:The structure derivation, electronic properties and stability and electronic properties of single, double-walled silicon tubular clusters and their corresponding serrated silicon nanotubes are studied by density functional theory (DFT). This paper mainly includes the following contents and results: 1. The structure derivation and electronic properties of single and double wall serrated SiNTs from clusters to corresponding nanotubes have been studied. Among them, the morphology and growth process of single and double wall SiNTs nuclei are discussed. The main conclusions are as follows: single wall SiNTs nucleus is composed of several pentagons, double wall SiNTs nucleus is formed by single wall nucleus and tubular cluster through mouth, pentagonal and heptagon play an important role in the growth of SiNTs. In addition, the structural characteristics of finite single and double wall SiNTs are studied. Finally, the electronic properties of infinite single and double wall SiNTs are studied by using periodic boundary conditions based on the finite length stable SINTs. The results show that all single and double wall serrated SiNTs have narrow band gap band structure. 2. The stability and electronic properties of new Silicene and corresponding single wall SiNTs are studied. The main conclusions are as follows: the new Silicene and the corresponding single-wall SiNTs are composed of quaternary ring and octa-ring alternately, and the new Silicene has sp2 hybrid novel, based on different chiral structure, the single-wall SiNTs has sp3 hybrid or sp2-sp3 hybrid. The results show that the new Silicene has metal characteristics and the new SiNTs is a direct band gap semiconductor.
【学位授予单位】：新疆师范大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：TB383.1;O469

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