中国物理B ›› 2013, Vol. 22 ›› Issue (11): 117103-117103.doi: 10.1088/1674-1056/22/11/117103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇    下一篇

Electronic structure and optical properties of Al and Mg co-doped GaN

纪延俊a, 杜玉杰a, 王美山b   

  1. a Department of Physical and Electronic Science, Bingzhou Univercity, Bingzhou 256603, China;
    b School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China
  • 收稿日期:2013-03-04 修回日期:2013-04-22 出版日期:2013-09-28 发布日期:2013-09-28
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 61171042), the Natural Science Foundation of Shandong Province, China (Grant No. ZR2010FL018), and the Doctoral Foundation of Binzhou University, China (Grant No.2012Y01).

Electronic structure and optical properties of Al and Mg co-doped GaN

Ji Yan-Jun (纪延俊)a, Du Yu-Jie (杜玉杰)a, Wang Mei-Shan (王美山)b   

  1. a Department of Physical and Electronic Science, Bingzhou Univercity, Bingzhou 256603, China;
    b School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264025, China
  • Received:2013-03-04 Revised:2013-04-22 Online:2013-09-28 Published:2013-09-28
  • Contact: Du Yu-Jie E-mail:duyujie442@163.com
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 61171042), the Natural Science Foundation of Shandong Province, China (Grant No. ZR2010FL018), and the Doctoral Foundation of Binzhou University, China (Grant No.2012Y01).

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摘要： The electronic structure and optical properties of Al and Mg co-doped GaN are calculated from first principles using density function theory with the plane-wave ultrasoft pseudopotential method. The results show that the optimal form of p-type GaN is obtained with an appropriate Al:Mg co-doping ratio rather than with only Mg doping. Al doping weakens the interaction between Ga and N, resulting in the Ga 4s states moving to a high energy region and the system band gap widening. The optical properties of the co-doped system are calculated and compared with those of undoped GaN. The dielectric function of the co-doped system is anisotropic in the low energy region. The static refractive index and reflectivity increase, and absorption coefficient decreases. This provides the theoretical foundation for the design and application of Al–Mg co-doped GaN photoelectric materials.

关键词: GaN, first-principles, electronic structure, optical properties

Abstract: The electronic structure and optical properties of Al and Mg co-doped GaN are calculated from first principles using density function theory with the plane-wave ultrasoft pseudopotential method. The results show that the optimal form of p-type GaN is obtained with an appropriate Al:Mg co-doping ratio rather than with only Mg doping. Al doping weakens the interaction between Ga and N, resulting in the Ga 4s states moving to a high energy region and the system band gap widening. The optical properties of the co-doped system are calculated and compared with those of undoped GaN. The dielectric function of the co-doped system is anisotropic in the low energy region. The static refractive index and reflectivity increase, and absorption coefficient decreases. This provides the theoretical foundation for the design and application of Al–Mg co-doped GaN photoelectric materials.

Key words: GaN, first-principles, electronic structure, optical properties

中图分类号:  (III-V semiconductors)

  • 71.55.Eq
78.20.Ci (Optical constants (including refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity))