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Al和N共掺p型Zn1-xMgxO电子结构的第一性原理计算
  • ISSN号：1000-3290
  • 期刊名称：《物理学报》
  • 时间：0
  • 分类：O53[理学—等离子体物理;理学—物理] TB383[一般工业技术—材料科学与工程]
  • 作者机构：[1]四川大学原子与分子物理研究所,成都610065, [2]重庆工学院数理学院,重庆400054, [3]中国工程物理研究院激光聚变研究中心,绵阳621900
  • 相关基金：国家自然科学基金（批准号：10676025）资助的课题
作者： 刘强[1,2], 程新路[1], 杨向东[1], 范勇恒[3]
关键词： 密度泛函理论, Zn1-xMgxO, 电子结构, 共掺杂, density functional theory,Zn1-xMgxO,electronic structure,codoping
中文摘要：

采用密度泛函理论下的第一性原理平面波超软赝势方法,对Zn1-xMgxO超晶胞和掺杂Al,N后的Zn1-xMgxO超晶胞分别进行了优化计算.结合广义梯度近似计算了Al和N共掺杂后Zn1-xMgxO的能带结构、电子态密度和Mulliken电荷布居分布.计算表明：掺入N原子的2p态电子为Zn1-xMgxO价带顶提供空穴载流子,使Zn1-xMgxO价带顶向高能方向移动;掺入Al原子的3p态电子则与N原子的2p态电子在费米能级附近发生轨道杂化,使费米能级处价带能级展宽,Al和N共掺杂可获得p型Zn1-xMgxO.

英文摘要：

The first principles calculation of plane wave ultra-soft pseu-dopotential method based upon the denstiy functional theory and generalized gradient approximation have been adopted to investigate the energy band structure and electronic density of states and Mulilken charge population of Al and N codoped Zn1-xMgxO.The calculation indicates that the Al and N codoped Zn1-xMgxO has the trend of forming p-type Zn1-xMgxO.

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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