Al、N共掺杂实现p-型ZnS的第一性原理研究

 采用基于密度泛函理论的第一性原理平面波超软赝势方法，计算了闪锌矿ZnS、N掺杂以及Al、N共掺杂ZnS晶体的电子结构，分析了N掺杂以及Al和N共掺杂ZnS晶体的能带结构、电子态密度以及Mulliken电荷分布。计算结果表明：N掺杂ZnS在能带中引入了深受主能级，N原子的2p态在价带顶提供了空穴载流子，载流子局域于价带顶附近；Al和N共掺使得受主能级变宽，非局域化特征明显，提高了掺杂浓度和系统的稳定性，更加有利于获得p-型ZnS。

First-Principles Study of Al, N Codoped p-Type ZnS

The electronic structures of pure ZnS, N-doped and Al-N codoped zinc-blende ZnS were calculated by using first-principles ultrasoft pseudo-potential approach of the planar wave based upon the density functional theory, and the band structure, density of states and Mulliken charge population were studied. The calculated results revealed that N-doped ZnS caused formation of deep N acceptor levels in the band gap and the carriers (hole) which were provided by N 2p states were localized near the top of the valence band. But the codoping calculation revealed that the acceptor levels showed broadening and non-localizing, and the concentration of impurities, the stability of the system were enhanced. Our calculations indicate that codoping of Al and N is in more favor of the formation of p-type ZnS.