全氢化和部分氢化锗纳米条带的电学和磁学性质的理论研究

发布时间：2018-05-30 16:13

本文选题：第一性原理计算 + 锗纳米条带　；参考：《吉林大学》2017年硕士论文

【摘要】：石墨烯具有优良的物理化学特性,其实验上的成功合成,引发了材料科学领域的重大变革,已引起了研究者的广泛关注。石墨烯研究的的巨大进展也引发了人们对于其他无机类似物的研究兴趣。作为石墨烯结构的类似物,无机的锗和锗纳米带最近成为了材料科学领域的一颗新星,吸引了研究者的极大关注。在此工作中,我们通过第一性原理计算,详细地研究了锯齿型边缘和扶手椅型边缘的全氢化和部分氢化锗纳米带的几何、稳定性、电学性质、磁学性质。研究发现不依赖于边缘手性,全氢化锗纳米条带的最优构型均是椅式构型;它们都表现为非磁的半导体行为。全氢化能有效增加锗纳米带的带隙,并且随着条带宽度的增加体系的带隙逐渐减小。此外,我们也研究了具有部分氢化的锗纳米条带体系的电学和磁学性质。研究发现,所有的锯齿型边缘的部分氢化的锗纳米条带都是反铁磁性的半导体,而部分氢化的扶手椅型锗纳米条带都是非磁性的半导体。这些部分氢化的锗纳米条带的带隙随着氢化程度的增加而增大,但扶手椅型边缘的锗纳米条带的带隙变化能展现出三族行为。并且,不依赖于边缘手性,所有的部分氢化的锗纳米条带体系能表现出与其未氢化部分对应的纯的锗纳米条带几乎相同的电磁学行为;这为“窄”的锗纳米带的大量生产提供了一种有效方法。此外,所有的这些氢化的锗纳米条带都具有好的形成能、大的束缚能和高的热力学稳定性,这表明它们有望通过氢化锗纳米带或者裁剪相应的二维氢化结构在实验上获得。总之,氢化是一种能调控无机锗纳米条带体系电学和磁学性质的有效方法,我们的工作将有利于推进优越的锗基纳米材料在多功能纳米器件等领域中的实际应用。
[Abstract]:Graphene has excellent physical and chemical properties. The successful synthesis of graphene has led to great changes in the field of material science. It has attracted the attention of researchers. The great progress in the study of graphene has also aroused people's interest in other inorganic analogues. It is used as a similar material for the structure of graphene, inorganic germanium and germanium. Nanobelts have recently become a new star in the field of material science and attracted the great attention of researchers. In this work, we studied the geometry, stability, electrical properties and magnetic properties of the serrated and armchair edge of the serrated edge and the armchair edge by the first principle. Depending on the edge chirality, the best configurations of the fully hydrogenated germanium nanoscale are all chair configurations, both of which are non magnetic semiconductors. All hydrogenating can effectively increase the band gap of the germanium nanometers, and the band gap gradually decreases with the increase of the band width. In addition, we also study the germanium nanoscale system with partial hydrogenation. Electrical and magnetic properties. The study found that all the partially hydrogenated germanium nanoscale ribbons on the sawtooth edge are antiferromagnetic semiconductors, and the partially hydrogenated armchair germanium nanoscale ribbons are nonmagnetic semiconductors. The band gaps of these hydrogenated germanium nanoscale bands increase with the increase of the degree of hydrogenating, but the armchair edge is on the edge. The band gap change of the germanium strip can show the three behavior. And, without dependence on the edge chirality, all the partially hydrogenated germanium nanoscale bands can exhibit almost the same electromagnetics behavior of the pure germanium strip corresponding to the unhydrogenated parts; this provides an effective recipe for the production of the "narrow" germanium nanoscale. In addition, all these hydrogenated germanium nanoscale bands have good formation energy, large binding energy and high thermodynamic stability. This indicates that they are expected to be obtained experimentally by hydrogenating germanium nanoscale or cutting the corresponding two-dimensional hydrogenated structures. In a word, hydrogenation is a kind of electrical and magnetic properties that can regulate the inorganic germanium strip system. Qualitative and effective methods, our work will help to promote the application of superior germanium based nanomaterials in multi-functional nano devices and other fields.
【学位授予单位】：吉林大学
【学位级别】：硕士
【学位授予年份】：2017
【分类号】：TB383.1

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