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N掺杂于ZnO中化合价变化的第一性原理研究 被引量：1

The First-Principles Investigation of Chemical Valence Change of Nitrogen Doping ZnO
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摘要 该文采用第一性原理赝势法研究了氮掺杂于ZnO中其化合价变化的情况,研究结果表明氮掺杂于ZnO中取代氧原子的氮原子其受主态并非是整数-3价,而是介于-2与-3价之间,这就说明了为什么氮掺杂所得的ZnO其p型导电较弱的原因. The First-Principles with pseudopotential method based on the Density Functional Theory was applied to investigate the chemical valence change of nitrogen doping ZnO. The results suggested that the acceptor chemical valence of nitrogen which substituted oxygen site is not - 3, but is between - 2 and - 3, this results also explain the problem that why the p-type ZnO with nitrogen doping ZnO is very poor.
作者 刘慈仁 熊志华 欧阳小芳 雷敏生
机构地区 江西师范大学物理与通信电子学院 江西科技师范学院通信电子系
出处 《江西师范大学学报（自然科学版）》 CAS 北大核心 2008年第1期50-54,共5页 Journal of Jiangxi Normal University(Natural Science Edition)
基金 国家自然科学基金(10564002)资助项目
关键词 第一性原理 ZNO 化合价 氮掺杂ZnO 受主态 First-Principles ZnO chemical valence N doping ZnO acceptor state
分类号 O641.13 [理学—物理化学]
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参考文献10

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同被引文献20

  • 1张铭,申江,何家文.TiN晶体弹性常数的第一性原理计算[J].兵器材料科学与工程,2000,23(5):8-12. 被引量：3
  • 2周艳红,陈小春,万海青.掺杂对碳链的输运性质影响的第一性原理研究[J].江西师范大学学报（自然科学版）,2006,30(5):413-417. 被引量：2
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  • 6Wagner J M, Bechstedt F. Properties of strained wurtzite GaN and AIN: Ab initio studies [J]. Phys Rev B, 2002, 66:115-202.
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江西师范大学学报（自然科学版）
2008年 第1期

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