铝氮共掺杂氧化锌纳米管电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理计算, 对(6,0)单壁氧化锌纳米管、铝掺杂、氮掺杂和铝氮共掺杂纳米管的能带结构、态密度和差分电荷密度进行了研究. 结果表明, 氮掺杂可以在纳米管禁带中引入受主能级, 实现纳米管的p型掺杂, 但是受主能级局域性较强, 导致氮溶解度低. 引入铝元素可以有效降低氮形成受主能级局域性, 激活氮元素, 铝氮共掺杂有望成为氧化锌纳米管一种更为有效的p型掺杂方法. 关键词： 氧化锌纳米管 电子结构 共掺杂 第一性原理计算

First-principles study on electronic structures of Al, N Co-doped ZnO nanotubes

By using first principles calculation based on density functional theory, band structures, densities of states and electron density differences for an ideal (6, 0) ZnO nanotube (ZnONT), Al doped, N doped and Al, N co-doped nanotubes are investigated. The calculated results reveal that the doped nitrogen atom results in the formation of acceptor level in the band gap of the ZnONT, which indicates that the doped nanotube has the characteristic of a p-type semiconductor. While the high locality of the acceptor level leads to a lower solubility for the doped nitrogen atoms, the acceptor level is broadened and shows delocalizing characteristics in nanotube with Al, N co-doped. This co-doping may be an efficient method of preparing p-type ZnONTs.