First-principles study of Li-N acceptor pair codoped p-type ZnO
Li, N双受主共掺杂实现p型ZnO的第一性原理研究

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.