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  本文關鍵詞： 碳化硅納米管 第一性原理計算 電子結構 光學性質 P型摻雜　出處：《燕山大學》2015年碩士論文　論文類型：學位論文

【摘要】：近年來,低維納米材料中的一維納米管已成為納米材料研究領域的前沿,其中Si CNTs的研究受到廣泛地重視。為了探究Si CNTs直徑的尺寸與Si CNTs的物理性質之間的關系,本文用第一性原理對不同尺寸的兩種手性的Si CNTs進行了模擬計算;為了探究雜質缺陷對(6,6)Si CNTs的物理性質的影響,本文系統(tǒng)的模擬計算了第III主族元素X(X=B,Al,Ga,In)分別替位摻雜(6,6)Si CNTs中的同一位置的一個硅原子(Si)后的不同模型。本文主要內(nèi)容如下:首先,簡單闡述了Si CNTs的研究背景和進展,介紹了本文研究的Si CNTs的結構模型和研究的目的和內(nèi)容。簡單介紹了第一性原理計算的理論基礎和計算方法。其次,基于密度泛函理論,本文用MS模擬軟件中的CASTEP模塊優(yōu)化了不同尺寸的兩種手性的Si CNTs模型,計算并分析了它們的結構參數(shù)、電子性質和主要的光學參數(shù),得知兩種手性的Si CNTs隨著直徑尺寸增大其穩(wěn)定性增強,所有Si CNTs可以制成對紫光敏感的發(fā)光或光探測器件。最后,計算和分析了扶手型(6,6)Si CNTs在第III主族元素摻雜前后對結構參數(shù)、電子性質和主要光學性質的影響。得知摻雜前后的扶手型(6,6)Si CNTs都是半導體,摻雜后的(6,6)Si CNTs都為P型摻雜半導體,且摻雜的(6,6)Si CNTs可以制備紅外波段的光敏半導體器件。這些獨特的現(xiàn)象也說明Si CNTs在光電器件、微電子以及航空航天等領域會有更加廣闊的應用空間。
[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.
【學位授予單位】：燕山大學
【學位級別】：碩士
【學位授予年份】：2015
【分類號】：TB383.1

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