| 稀土元素(Y,La)掺杂ZnO的电子结构和光学性质 |
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| 引用本文： | 吴玉喜,胡智向,顾书林,渠立成,李腾,张昊.稀土元素(Y,La)掺杂ZnO的电子结构和光学性质[J].物理学报,2011,60(1):17101-017101. |
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| 作者姓名： | 吴玉喜 胡智向 顾书林 渠立成 李腾 张昊 |
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| 作者单位： | (1)南京大学物理学院,固体微结构国家重点实验室,南京 210093; (2)徐州空军学院航空弹药系,徐州 221000; (3)中国矿业大学理学院物理系,徐州 221116 |
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| 基金项目： | 国家自然科学基金重点项目(批准号:60990312),中国矿业大学科研基金(批准号:OK4523)资助的课题. |
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| 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,计算了未掺杂ZnO和稀土(Y,La)掺杂ZnO体系的空间结构、能带、电子态密度与光学性质.结果表明,掺杂后体系的形成能减小,稳定性变强,带隙展宽,费米能级进入导带中,体系呈金属性,载流子发生简并,形成简并半导体.定性分析了掺杂后光学性质的变化.
关键词：
氧化锌
掺杂
第一性原理
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| 关 键 词： | 氧化锌 掺杂 第一性原理 |
| 收稿时间： | 2010-01-21 |
Electronic structure and optical properties of rare earth element(Y,La)doped in ZnO |
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| Wu Yu-Xi,Hu Zhi-Xiang,Gu Shu-Lin,Qu Li-Cheng,Li Teng,Zhang Hao.Electronic structure and optical properties of rare earth element(Y,La)doped in ZnO[J].Acta Physica Sinica,2011,60(1):17101-017101. |
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| Authors: | Wu Yu-Xi Hu Zhi-Xiang Gu Shu-Lin Qu Li-Cheng Li Teng Zhang Hao |
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| Institution: | Department of Physics, College of Sciences, China University of Mining and Technology, Xuzhou 221116,China;Department of Physics, College of Sciences, China University of Mining and Technology, Xuzhou 221116,China;Department of Physics & National Laboratory of Solid State Microstructures,Nanjing University,Nanjing 210093,China;Department of Physics, College of Sciences, China University of Mining and Technology, Xuzhou 221116,China;Department of Aviation Ammunition,Xuzhou Air Force College,Xuzhou 221000,China;Department of Physics, College of Sciences, China University of Mining and Technology, Xuzhou 221116,China |
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| Abstract: | The geometrical structures,band structures,density of states(DOS) and optical properties of undoped and doped rare earth elements(Y,La) in ZnO have been calculated from the first principles of plane wave ultra-soft pseudo-potential method based on density functional theory. After doping,the stability of structures are enhanced and the band gap becomes wider. When doped with Y(La), the Fermi energy of the system goes into the conduction band,the system shows metallicity and transforms into degenerate semiconductor. Furthermore, the change of optical properties after doping have been analyzed. |
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| Keywords: | ZnO doping first-principles |
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