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First-Principles Calculations of the Formation and Structures of Point Defects on GaN (0001) Surface

Received: 29 August 2014     Accepted: 18 September 2014     Published: 30 September 2014
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Abstract

We studied the structures and energies associated with 8 types of point defects on the [0001] surface of hexagonal gallium nitride (GaN) by modeling: (1) Ga vacancies (VGa), (2) N vacancies (VN), (3) substitution of N by Ga (GaN), (4) substitution of Ga by N (NGa), (5) Ga octahedral interstitial defects (GaO), (6) Ga tetrahedral interstitial defects (GaT), (7) N octahedral interstitial defects (NO), and (8) N tetrahedral interstitial defects (NT). Using a plane-wave ultrasoft pseudopotential method, we calculate these defect structures, simulate the shift, bonding, and relaxation reconstruction of surface atoms in response to the formation of these defects and also calculate the formation energies of these defects. We find that the Ga-related defects only slightly affect the surface, whereas all N-related defects induce substantial surface reconstruction. In particular, the formation of NT not only induces distortion of the surface structure, but also significantly influences the structure of the deeper lattice space. Calculations of formation energies suggest that, in Ga-rich conditions, GaO forms most easily, followed by GaN, VN, and GaT. In comparison, in N-rich conditions, VGa forms most easily. In all environments, GaO, GaN, and VGa form more easily than VN, and the formation of octahedral interstitial defects requires less energy than tetrahedral interstitial defects, which suggests it is difficult to form tetrahedral interstitial defects in the GaN (0001) surface.

Published in American Journal of Physical Chemistry (Volume 3, Issue 4)
DOI 10.11648/j.ajpc.20140304.12
Page(s) 47-53
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2014. Published by Science Publishing Group

Keywords

Point Defect, Gallium Nitride, Surface Reconstruction, Simulation

References
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    Chun Yang, Weiwei Jie, Ping Huang, Xiaoqing Liang, Xiaoxiao Pan. (2014). First-Principles Calculations of the Formation and Structures of Point Defects on GaN (0001) Surface. American Journal of Physical Chemistry, 3(4), 47-53. https://doi.org/10.11648/j.ajpc.20140304.12

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    ACS Style

    Chun Yang; Weiwei Jie; Ping Huang; Xiaoqing Liang; Xiaoxiao Pan. First-Principles Calculations of the Formation and Structures of Point Defects on GaN (0001) Surface. Am. J. Phys. Chem. 2014, 3(4), 47-53. doi: 10.11648/j.ajpc.20140304.12

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    AMA Style

    Chun Yang, Weiwei Jie, Ping Huang, Xiaoqing Liang, Xiaoxiao Pan. First-Principles Calculations of the Formation and Structures of Point Defects on GaN (0001) Surface. Am J Phys Chem. 2014;3(4):47-53. doi: 10.11648/j.ajpc.20140304.12

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  • @article{10.11648/j.ajpc.20140304.12,
      author = {Chun Yang and Weiwei Jie and Ping Huang and Xiaoqing Liang and Xiaoxiao Pan},
      title = {First-Principles Calculations of the Formation and Structures of Point Defects on GaN (0001) Surface},
      journal = {American Journal of Physical Chemistry},
      volume = {3},
      number = {4},
      pages = {47-53},
      doi = {10.11648/j.ajpc.20140304.12},
      url = {https://doi.org/10.11648/j.ajpc.20140304.12},
      eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ajpc.20140304.12},
      abstract = {We studied the structures and energies associated with 8 types of point defects on the [0001] surface of hexagonal gallium nitride (GaN) by modeling: (1) Ga vacancies (VGa), (2) N vacancies (VN), (3) substitution of N by Ga (GaN), (4) substitution of Ga by N (NGa), (5) Ga octahedral interstitial defects (GaO), (6) Ga tetrahedral interstitial defects (GaT), (7) N octahedral interstitial defects (NO), and (8) N tetrahedral interstitial defects (NT). Using a plane-wave ultrasoft pseudopotential method, we calculate these defect structures, simulate the shift, bonding, and relaxation reconstruction of surface atoms in response to the formation of these defects and also calculate the formation energies of these defects. We find that the Ga-related defects only slightly affect the surface, whereas all N-related defects induce substantial surface reconstruction. In particular, the formation of NT not only induces distortion of the surface structure, but also significantly influences the structure of the deeper lattice space. Calculations of formation energies suggest that, in Ga-rich conditions, GaO forms most easily, followed by GaN, VN, and GaT. In comparison, in N-rich conditions, VGa forms most easily. In all environments, GaO, GaN, and VGa form more easily than VN, and the formation of octahedral interstitial defects requires less energy than tetrahedral interstitial defects, which suggests it is difficult to form tetrahedral interstitial defects in the GaN (0001) surface.},
     year = {2014}
    }
    

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  • TY  - JOUR
    T1  - First-Principles Calculations of the Formation and Structures of Point Defects on GaN (0001) Surface
    AU  - Chun Yang
    AU  - Weiwei Jie
    AU  - Ping Huang
    AU  - Xiaoqing Liang
    AU  - Xiaoxiao Pan
    Y1  - 2014/09/30
    PY  - 2014
    N1  - https://doi.org/10.11648/j.ajpc.20140304.12
    DO  - 10.11648/j.ajpc.20140304.12
    T2  - American Journal of Physical Chemistry
    JF  - American Journal of Physical Chemistry
    JO  - American Journal of Physical Chemistry
    SP  - 47
    EP  - 53
    PB  - Science Publishing Group
    SN  - 2327-2449
    UR  - https://doi.org/10.11648/j.ajpc.20140304.12
    AB  - We studied the structures and energies associated with 8 types of point defects on the [0001] surface of hexagonal gallium nitride (GaN) by modeling: (1) Ga vacancies (VGa), (2) N vacancies (VN), (3) substitution of N by Ga (GaN), (4) substitution of Ga by N (NGa), (5) Ga octahedral interstitial defects (GaO), (6) Ga tetrahedral interstitial defects (GaT), (7) N octahedral interstitial defects (NO), and (8) N tetrahedral interstitial defects (NT). Using a plane-wave ultrasoft pseudopotential method, we calculate these defect structures, simulate the shift, bonding, and relaxation reconstruction of surface atoms in response to the formation of these defects and also calculate the formation energies of these defects. We find that the Ga-related defects only slightly affect the surface, whereas all N-related defects induce substantial surface reconstruction. In particular, the formation of NT not only induces distortion of the surface structure, but also significantly influences the structure of the deeper lattice space. Calculations of formation energies suggest that, in Ga-rich conditions, GaO forms most easily, followed by GaN, VN, and GaT. In comparison, in N-rich conditions, VGa forms most easily. In all environments, GaO, GaN, and VGa form more easily than VN, and the formation of octahedral interstitial defects requires less energy than tetrahedral interstitial defects, which suggests it is difficult to form tetrahedral interstitial defects in the GaN (0001) surface.
    VL  - 3
    IS  - 4
    ER  - 

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Author Information
  • College of Chemistry and Materials, Sichuan Normal University, Chendu, China

  • College of Physics and Electronic Engineering, Sichuan Normal University, Chendu, China

  • College of Physics and Electronic Engineering, Sichuan Normal University, Chendu, China

  • College of Chemistry and Materials, Sichuan Normal University, Chendu, China

  • College of Chemistry and Materials, Sichuan Normal University, Chendu, China

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