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稀土元素(Y,La)掺杂ZnO的电子结构和光学性质
  • ISSN号：1000-3290
  • 期刊名称：Acta Physica Sinica
  • 时间：2011.1.1
  • 页码：525-531
  • 分类：O484.41[理学—固体物理;理学—物理]
  • 作者机构：[1]中国矿业大学理学院物理系,徐州221116, [2]南京大学物理学院,固体微结构国家重点实验室,南京210093, [3]徐州空军学院航空弹药系,徐州221000
  • 相关基金：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
  • 相关项目：高居里温度自旋量子结构与器件
作者： 吴玉喜|胡智向|顾书林|渠立成|李腾|张昊|Wu Yu-Xi1) Hu Zhi-Xiang1) Gu Shu-Lin2) Qu Li-Cheng|
关键词： 氧化锌, 掺杂, 第一性原理, ZnO, doping, first-principles
中文摘要：

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.

英文摘要：

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.

同期刊论文项目
高居里温度自旋量子结构与器件
期刊论文 96 会议论文 2 专利 4
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期刊信息
  • 《物理学报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国物理学会 中国科学院物理研究所
  • 主编：欧阳钟灿
  • 地址：北京603信箱(中国科学院物理研究所)
  • 邮编：100190
  • 邮箱：apsoffice@iphy.ac.cn
  • 电话：010-82649026
  • 国际标准刊号：ISSN：1000-3290
  • 国内统一刊号：ISSN：11-1958/O4
  • 邮发代号:2-425
  • 获奖情况:
  • 1999年首届国家期刊奖,2000年中科院优秀期刊特等奖,2001年科技期刊最高方阵队双高期刊居中国期刊第12位
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  • 被引量:49876