锯齿型硅纳米管不同手性下的电学与光学性质

本文用第一性原理中的局域密度近似方法,计算了锯齿型单壁硅纳米管(single-walled silicon nanotubes,SWSiNTs)的能带结构、态密度、吸收谱及反射谱.计算结果表明当n=6～9时,带隙为0,该组SWSiNTs具有金属性;当n=10～21时,能带图出现带隙,该组SWSiNTs具有半导体性;当n=13～21时,该组SWSiNTs的带隙以3组手性指数为周期减小;并在吸收谱和反射谱都会在一些相似频率值附近产生峰值.

Electrical and Optical Properties of Zigzag Silicon Nanotubes under Different Chiralities

In this paper, the band structure and density of states of zigzag single-walled silicon nanotubes (SWSiNTs) are calculated by the local density approximation method in the first principle. The calculation results show that when n=6~9, the band gap is 0 and the group of SWSiNTs is metallic, when n=10~21, the band gap appears in the band diagram and the group SWSiNTs is semiconducting, when n=13~21, the band gap of the SWSiNTs of this group decreases with three groups of chiral indices.Both the absorption spectrum and the reflection spectrum produce peaks near some similar frequency values.