Al、N共掺杂实现p-型ZnS的第一性原理研究

李胜旨; 刘锦超; 杨向东; 蒋德琼

doi:10.11858/gywlxb.2011.06.007

Al、N共掺杂实现p-型ZnS的第一性原理研究

doi: 10.11858/gywlxb.2011.06.007

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

详细信息

通讯作者:
刘锦超 E-mail:jliu@scu.edu.cn

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出版历程
- 收稿日期: 2010-09-13
- 修回日期: 2010-12-20
- 发布日期: 2011-12-15

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

1.
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
2.
Institute of Solid State Physics & School of Physics and Electronic Engineering, Sichuan Normal University, Chengdu 610068, China

摘要

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。
- 密度泛函理论 /
- 第一性原理 /
- 共掺杂 /
- 电子结构
Abstract: 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.
- density functional theory /
- first-principles /
- codoping /
- electronic structure

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