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作者:

Rao, Xue (Rao, Xue.) | Wang, Ru-Zhi (Wang, Ru-Zhi.) (学者:王如志) | Cao, Juexian (Cao, Juexian.) | Yan, Hui (Yan, Hui.)

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摘要:

In this paper we investigate the atomic configurations, electronic structure and formation energies of native point defects, (such as vacancies and self-interstitials), in an AlN/GaN superlattice (SL) constructed on a wurtzite structure along a [0001] growth direction. Comprehensive first-principle calculations based on the density functional theory (DFT) are used. Cation and anion vacancies in the neutral charge state are calculated. For the native defects, the results showed that the most favorable configurations are the cation vacancies at the interface of the SL, or the anion vacancies in the GaN wells. Considering the formation energies of different vacancies, the results show that the nitrogen vacancy has the lowest formation energy, indicating that they are significantly the most stable configuration, and thus should be expected to be the major defect in a AlN/GaN superlattice.

关键词:

First Principles Vacancy Superlattice Defects Formation Energy

作者机构:

  • [ 1 ] [Rao, Xue]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 2 ] [Wang, Ru-Zhi]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 3 ] [Yan, Hui]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China
  • [ 4 ] [Cao, Juexian]Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
  • [ 5 ] [Cao, Juexian]Xiangtan Univ, Inst Nanophys & Rare Earth Luminescence, Xiangtan 411105, Peoples R China

通讯作者信息:

  • 王如志

    [Wang, Ru-Zhi]Beijing Univ Technol, Coll Mat Sci & Engn, Beijing 100124, Peoples R China

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来源 :

JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY

ISSN: 1533-4880

年份: 2016

期: 1

卷: 16

页码: 632-635

ESI学科: MATERIALS SCIENCE;

ESI高被引阀值:305

中科院分区:4

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