Li,N双受主共掺杂实现p型ZnO的第一性原理研究

First-principles study of Li-N acceptor pair codoped p-type ZnO

基于密度泛函理论,采用第一性原理平面波超软赝势法,首先对六方纤锌矿结构的ZnO晶体和N,Li分别掺杂ZnO以及Li-N共掺杂ZnO晶体的几何结构分别进行了优化计算,在此基础上计算得到了未掺杂ZnO晶体和不同掺杂情况下ZnO晶体的能带结构、总体态密度、分波态密度和电荷布居数.利用计算的结果,从理论上分析了Li-N共掺杂ZnO更容易得到稳定的p型ZnO.

Based on the density functional theory,the structure of pure ZnO and N,Li,and Li-N codoped wurtzite ZnO has been investigated by using first-principle plane wave ultrasoft pseudopotential method. The band structure,total density of states,partial density of states,and the number of charge population of pure ZnO and N,Li,Li-N codoped wurtzite ZnO were studied. The calculated results show that Li-N codoped wurtzite ZnO is more in favor of the formation of p-type ZnO.