| Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究 |
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| 引用本文： | 侯清玉,马文,迎春.Ga/N高共掺浓度对ZnO导电性能和红移影响的第一性原理研究[J].物理学报,2012,61(1):17103-017103. |
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| 作者姓名： | 侯清玉 马文 迎春 |
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| 作者单位： | 1. 内蒙古工业大学理学院物理系, 呼和浩特 010051;
2. 内蒙古工业大学材料学院, 呼和浩特 010051 |
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| 基金项目： | 国家自然科学基金 (批准号: 51062012)、内蒙古自治区自然科学基金 (批准号: 2010MS0801)、内蒙古自治区高等学校科学技术研究项目 (批准号: NJ10073)和内蒙古工业大学科学研究计划 (批准号: ZD200916) 资助的课题. |
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| 摘 要： | 采用密度泛函理论框架下的第一性原理平面波超软赝势方法, 建立了未掺杂ZnO单胞和两种不同浓度的Ga/N高共掺ZnO超胞模型, 分别进行了几何结构优化、总态密度分布和能带分布的计算. 研究表明, ZnO高共掺Ga/N的条件下, Ga/N高共掺浓度越大, 导电性能越弱, 并且高掺杂后高能区红移效应显著, 计算得到的结果与实验结果的变化趋势一致.
关键词：
Ga/N高共掺ZnO
电导率
红移
第一性原理
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| 关 键 词： | Ga/N高共掺ZnO 电导率 红移 第一性原理 |
| 收稿时间： | 2011-03-28 |
First principles study of effects of the concentration of Ga/N highly doped p-type ZnO on electric conductivity performance and red shift |
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| Hou Qing-Yu,Ma Wen and Ying Chun.First principles study of effects of the concentration of Ga/N highly doped p-type ZnO on electric conductivity performance and red shift[J].Acta Physica Sinica,2012,61(1):17103-017103. |
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| Authors: | Hou Qing-Yu Ma Wen and Ying Chun |
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| Institution: | College of Sciences, Inner Mongolia University of Technology, Hohhot 010051, China;Material Science, Inner Mongolia University of Technology, Hohhot 010051, China;College of Sciences, Inner Mongolia University of Technology, Hohhot 010051, China |
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| Abstract: | Based on first principles within the density-functional theory, using the plane-wave ultrasoft pseudopotential method, the models of unit cell pure ZnO and two highly Ga/N co-doped supercells of Zn0.9375Ga0.0625O0.9375N0.0625 and Zn0.875Ga0.125O0.75N0.25 with different doping concentrations are constructed, and the geometry optimizations for the three models are carried out. The total density of states and the band structures are also calculated. The calculation results show that at a higher doping concentration, when the co-doping concentration is more than a special value, the conductivity decreases with the increase of Ga/N co-doping concentration in ZnO, furthermore the red shift effect is more prominent which is consistent with the change trend of the experimental results. |
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| Keywords: | Ga/N heavily doped in ZnO conductivity red shift first principle |
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