Al、N共掺杂实现p-型ZnS的第一性原理研究  

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

作　　者：李胜旨[1] 刘锦超[1] 杨向东[1] 蒋德琼[2] 

机构地区：[1]四川大学原子与分子物理研究所,四川成都610065 [2]四川师范大学物理与电子工程学院固体物理研究所,四川成都610068

出　　处：《高压物理学报》2011年第6期519-525,共7页Chinese Journal of High Pressure Physics

基　　金：国家科技支撑计划项目(2007ABAD50B00)

摘　　要：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。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.

关 键 词：密度泛函理论 第一性原理 共掺杂 电子结构 

分 类 号：O471[理学—半导体物理]