碳化硅纳米管光电性能的理论研究

发布时间：2018-01-21 02:27

本文关键词： 碳化硅纳米管第一性原理计算电子结构光学性质 P型掺杂　出处：《燕山大学》2015年硕士论文　论文类型：学位论文

【摘要】：近年来,低维纳米材料中的一维纳米管已成为纳米材料研究领域的前沿,其中Si CNTs的研究受到广泛地重视。为了探究Si CNTs直径的尺寸与Si CNTs的物理性质之间的关系,本文用第一性原理对不同尺寸的两种手性的Si CNTs进行了模拟计算;为了探究杂质缺陷对(6,6)Si CNTs的物理性质的影响,本文系统的模拟计算了第III主族元素X(X=B,Al,Ga,In)分别替位掺杂(6,6)Si CNTs中的同一位置的一个硅原子(Si)后的不同模型。本文主要内容如下:首先,简单阐述了Si CNTs的研究背景和进展,介绍了本文研究的Si CNTs的结构模型和研究的目的和内容。简单介绍了第一性原理计算的理论基础和计算方法。其次,基于密度泛函理论,本文用MS模拟软件中的CASTEP模块优化了不同尺寸的两种手性的Si CNTs模型,计算并分析了它们的结构参数、电子性质和主要的光学参数,得知两种手性的Si CNTs随着直径尺寸增大其稳定性增强,所有Si CNTs可以制成对紫光敏感的发光或光探测器件。最后,计算和分析了扶手型(6,6)Si CNTs在第III主族元素掺杂前后对结构参数、电子性质和主要光学性质的影响。得知掺杂前后的扶手型(6,6)Si CNTs都是半导体,掺杂后的(6,6)Si CNTs都为P型掺杂半导体,且掺杂的(6,6)Si CNTs可以制备红外波段的光敏半导体器件。这些独特的现象也说明Si CNTs在光电器件、微电子以及航空航天等领域会有更加广阔的应用空间。
[Abstract]:In recent years, the one-dimensional nanotubes in the low-dimensional nanomaterials have become the frontier in the research field of nanomaterials. In order to explore the relationship between the size of Si CNTs diameter and the physical properties of Si CNTs, the study of Si CNTs has been paid more and more attention. In this paper, first principles are used to simulate two chiral Si CNTs with different sizes. In order to investigate the influence of impurity defects on the physical properties of Si CNTs, the main element of the III is calculated and simulated in this paper. Different models of Si atoms at the same position in Si CNTs doped with in) are presented respectively. The main contents of this paper are as follows: first of all. The research background and progress of Si CNTs are briefly described. The structure model of Si CNTs studied in this paper and the purpose and content of the study are introduced. The theoretical basis and calculation method of first-principle calculation are briefly introduced. Secondly, based on density functional theory (DFT). In this paper, two chiral Si CNTs models with different sizes are optimized by using CASTEP module in MS simulation software. Their structural parameters, electronic properties and main optical parameters are calculated and analyzed. It is known that the stability of two chiral Si CNTs increases with the increase of diameter size. All Si CNTs can be made into light-emitting or photodetectors sensitive to purple light. Finally. The effects of the main elements of the III group on the structure parameters, electronic properties and main optical properties of the armrest type of Si CNTs before and after doping are calculated and analyzed, and the results show that the armrest type of Si CNTs before and after doping has been found to have the effect on the structure parameters, the electronic properties and the main optical properties. 6Si CNTs are all semiconductors, and the doped Si CNTs are all P-doped semiconductors and doped Si 6. 6Si CNTs can be used to fabricate Guang Min semiconductor devices in infrared band. These unique phenomena also indicate that Si CNTs is used in optoelectronic devices. Microelectronics and aerospace and other fields will have a wider application space.
【学位授予单位】：燕山大学
【学位级别】：硕士
【学位授予年份】：2015
【分类号】：TB383.1

【相似文献】