基于第一性原理的密度泛函理论,计算并分析了铝氮共掺杂小半径碳纳米管的电子结构.结果表明,铝氮共掺杂的情况下,更容易形成相邻的铝氮对.在掺杂的七种位置中,电子性质都发生了很大的变化,原来的金属性碳纳米管转变为半导体性质.为了更好的理解其电子性质的变化,我们分析其能带结构和态密度. Based on the first-principles density functional theory (DFT), the electronic structures of aluminum-nitrogen-doped small-radius carbon nanotubes (CNTs) were calculated and analyzed. The results show that the aluminum- In the doped seven positions, the electronic properties have undergone great changes, the original metal carbon nanotubes into semiconductor properties.In order to better understand the changes in its electronic properties, we analyze its band structure and State density.