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作者:

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

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EI Scopus SCIE PKU CSCD

摘要:

First-principles calculation is a quite powerful tool for explaining experimental phenomena and predicting the properties of new materials. Based on the first-principles calculation within the density functional theory, the energetic stabilities and electronic properties of Mg and Si doped GaN/AlN superlattices with wurtzite and zinc-blende structures are investigated. The results show that there is no variation in formation energy if the doping position is changed when the impurities are doped in the well (GaN) region, and the same situation also happens in the barriers (AlN) region. Thus it is equivalent for dopants to replace Ga atoms in the cation site of wells or Al atoms in the cation site of barrers. However, the formation energies of these dopants in the well region and the barrier region are different. Compared with the formation energy in the barrier region, it is much lower in the well region. That is to say, the impurities in the cation site (Mg-Ga, Mg-Al, Si-Ga and Si-Al) present lower formation energies in the wells of GaN/AlN SLs with wurtzite and zinc-blende structures. In addition, the impurities in zinc-blende GaN/AlN superlattices present lower formation energy than in the wurtzite structure. The negative formation energy illustrates that the defects are spontaneously formed if Mg-atom is mixed into the wells of the zinc-blende structure. Therefore, in experiment, for the zinc-blende superlattice structure, preparing p-type semiconductor needs less energy than preparing n-type semiconductor. And for the wurtzite superlattice structure, preparing p-type semiconductor needs the same energy as preparing n-type semiconductor. Furthermore, the relationships between the distribution of the electronic states and their structures are analyzed. It is found that the different kinds of dopants lead to different band bendings, owing to the modified polarization fields. The spatial distributions of electrons and holes, plotted by the partial charge densities, reveal that electrons and holes experience redistributions by Si or Mg dopants in different phases. The band gap of doped GaN/AlN superlattice decreases and the projected density of states also accounts for the change of defect formation energy. The calculated results provide a new reference for the fabrication of modulation-doping GaN/AlN SL under desired control, which could be considered to control phase.

关键词:

the density of states (DOS) GaN/AlN superlattice Si and Mg dopants the first principle

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 Jue-Xian]Xiangtan Univ, Dept Phys, Xiangtan 411105, Peoples R China
  • [ 5 ] [Cao Jue-Xian]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 :

ACTA PHYSICA SINICA

ISSN: 1000-3290

年份: 2015

期: 10

卷: 64

1 . 0 0 0

JCR@2022

ESI学科: PHYSICS;

ESI高被引阀值:190

JCR分区:4

中科院分区:4

被引次数:

WoS核心集被引频次: 3

SCOPUS被引频次: 6

ESI高被引论文在榜: 0 展开所有

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