扶手椅型多壁硅纳米管电子特性的密度泛函理论研究

Density Functional Theory Research of the Electronic Structure of Armchair Type Multi-Walled Silicon Nanotubes

摘要: 一维硅纳米材料以其特有的光学、电学和半导体特性受到国际上广泛的关注，现已成为纳米科学家研究的热点之一。硅纳米管在晶体管等纳米电子器件、传感器、场发射显示器件、纳米磁性器件及光电器件、储氢及电化学等领域有着广阔的应用前景。由于硅元素为易于形成线状结构的SP³杂化，硅纳米管的制备合成比较困难，目前硅纳米管的研究依然处于初期阶段。本文采用密度泛函理论对三壁硅纳米管进行结构优化和频率计算，获得其电子性质，并得出了其带隙随着尺寸的增加而逐渐减小的性质。

Abstract: One dimensional silicon nanomaterials with its unique optical, electrical and semiconductor properties attract widespread international attention. It has become one of the hot topics in the research of scientists. Silicon nanotubes in transistors, nano-electronic devices, sensors, field emis-sion display devices, nano-magnetic devices and optoelectronic devices, hydrogen storage and electrochemical field have a broad application prospect. Because silicon is easy to form a linear structure of SP³ hybridization, silicon nanotubes synthesis is difficult. At present, silicon nanotubes research is still in initial stage. In this paper, we use the density functional theory to optimize the structure and calculate the frequency of the triple-wall silicon nanotubes, obtain the electronic properties, and conclude the property that the band gap decreases with the increase of the size.