锯齿型ZnO单壁纳米管电子结构的第一性原理研究

First-principles Study on Electronic Structure of Zigzag Single-wall ZnO Nanotubes

采用基于密度泛函理论(Density functional theory)的计算方法,研究了n=4,6,9的锯齿型(n,0)ZnO单壁纳米管的电子结构,结果表明:锯齿型ZnO单壁纳米管是一种直接宽禁带半导体,其能隙随着横截面的增大而小量增大,并分析了锯齿型单壁纳米管的核外电子分布。

The electronic structures of the zigzag single-wall ZnO nanotubes were calculated by first-principles approach based on the density functional theory.The results indicated that the zigzag single-wall ZnO nanotube is a direct band gap semiconductor.The band gap increased along with the cross section of zigzag single-wall ZnO nanotube.The electron density of zigzag single-wall ZnO nanotubes has been analyzed too.