高压物理学报

Al、N共掺杂实现p-型ZnS的第一性原理研究

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李胜旨 ¹ , 刘锦超 ¹ , 杨向东 ¹ , 蒋德琼 ²

高压物理学报 | 2011,25(6): 519-525

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高压物理学报 | 2011 , 25 (6) : 519 -525

Al、N共掺杂实现p-型ZnS的第一性原理研究

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李胜旨¹, 刘锦超¹, 杨向东¹, 蒋德琼²

作者信息

^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

通讯作者:

刘锦超（1956—），男，博士，教授，主要从事材料物性计算的研究. E-mail：jliu@scu.edu.cn

作者简介:

李胜旨（1985—），男，硕士研究生，主要从事材料物性计算的研究. E-mail：lsz1009h@yahoo.cn

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

Sheng-Zhi LI¹, Jin-Chao LIU¹, Xiang-Dong YANG¹, De-Qiong JIANG²

Affiliations

^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

出版时间: 2011-12-15

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摘要

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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。

关键词

密度泛函理论 / 第一性原理 / 共掺杂 / 电子结构

Abstract

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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.

Key words

density functional theory / first-principles / codoping / electronic structure

引用本文

李胜旨, 刘锦超, 杨向东, 蒋德琼. Al、N共掺杂实现p-型ZnS的第一性原理研究. 高压物理学报, 2011 , 25 (6) : 519 -525 .

Sheng-Zhi LI, Jin-Chao LIU, Xiang-Dong YANG, De-Qiong JIANG. First-Principles Study of Al, N Codoped p-Type ZnS[J]. Chinese Journal of High Pressure Physics, 2011 , 25 (6) : 519 -525 .

基金

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国家科技支撑计划项目(2007ABAD50B00)

参考文献

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2011年第25卷第6期

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接收时间：2010-09-13
首发时间：2026-11-02
出版时间：2011-12-15

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收稿日期：2010-09-13
修回日期：2010-12-20

基金

国家科技支撑计划项目(2007ABAD50B00)

作者信息

^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

通讯作者:

刘锦超（1956—），男，博士，教授，主要从事材料物性计算的研究. E-mail：jliu@scu.edu.cn

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https://castjournals.cast.org.cn/joweb/gywlxb/CN/1324026526408253577

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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