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

Chun Yang; Weiwei Jie; Ping Huang; Xiaoqing Liang; Xiaoxiao Pan

doi:doi:10.11648/j.ajpc.20140304.12

| Peer-Reviewed

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

Chun Yang, Weiwei Jie, Ping Huang, Xiaoqing Liang, Xiaoxiao Pan

Published in American Journal of Physical Chemistry (Volume 3, Issue 4)

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

Views: Downloads:

Download PDF

Share This Article

Twitter
Linked In
Facebook

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), 2024. Published by Science Publishing Group

Keywords

Point Defect, Gallium Nitride, Surface Reconstruction, Simulation

References

[1]	S.C.Binari, W.Kruppa, H.B.Dietrich, G.Kelner, A. E.Wickenden, J.A.Freitas, Solid- State Electron. 1 (1997) 1549.
[2]	R.Gaska，Q.Chen, J.Yang, A.Osinsky, M. Asifkhan, M.S.Shur, IEEE Electron. Dev. Lett. 18 (1997) 492.
[3]	G. J.Sullivan, M.Y.Chen, J. A.Higgins, J.W.Yang, Q.Chen, . P. L.Pierson, B. T.McDermott, IEEE Electron. Dev. Lett. 19 (1998.) 198.
[4]	B.Heying, R.A.verbeck, L.F.Chen, E.Haus, H.Riechert, J.S.Speck, J. Appl. Phys. 88 (2000) 1855.
[5]	L. X.Zheng, M.H.Xie, S.M.Seutter, S.H.Cheung, S.Y.Tong, Phys. Rev. Lett. 85 (2000) 2352.
[6]	C.Adelmann, J.Brault, G.Mula, B.Daudin, L.Lymperakis, J.Neugebauer, Phys. Rev. B. 67 (2003) 165419.
[7]	G.Koblmüller, R.Averbeck, H. Riechert, P.Pongratz, Phys. Rev. B. 69 (2004) 035325.
[8]	N. M. Harrison, Comput.Phys. Commun. 137 (2001) 59-73.
[9]	Chun Yang, Yang Chong, P.Huang, X.Q.Liang, Surf. Rev. Lett. 6 (2011) 315-321.
[10]	E.William, J.Packard, D.Dow, J. Mater. Res. 3 (1997) 646-650.
[11]	D. C.Look, Z. P. Fang, L.Polenta, Mater. Res .Soc. 595 (1999) 603.
[12]	K.Saarinen, T.Suski, I.Grzegory, D.C.Look, Phys. Rev. B. 64 (2001) 233201.
[13]	K.H.Chow, G.D.Watkins, A. Usui, M.Mizuta, Phys. Rev. Lett. 85 (2000) 2761-2764.
[14]	K.Burke, J.P.Perdew, Y.Wang, Electronic Density Functional Theory, Recent Progress and New Directions,Plenum Press Inc., New York, 1998.
[15]	J. P.Perdew, K.Burke, M.Ernzerhof, 1996. Phys. Rev. Lett. 77, 3865-3868.
[16]	B.Hammer, L. B.Hansen, J.K.Norskov, Phys. Rev. B. 59 (1999) 7413-7421
[17]	T. H.Fischer, J.Almlof, J. Phys. Chem. 96 (1992) 9768-9774.
[18]	R.W.G.Wyckoff, Crtstal Structures. Wiley Inc., New York, 1962.
[19]	U.Grossner, J.Furthmüller, F.Bechsted, Phys. Rev. B. 59 (1999) 15166-15180
[20]	D.R.Lide, Handbook of Phusics and Chemistry. CRC Press, New York, 1995.

Cite This Article

Plain Text BibTeX RIS

APA Style

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

Copy | Download

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

Copy | Download

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

Copy | Download

@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}
}

Copy | Download

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  -

Copy | Download

Author Information

Chun Yang

College of Chemistry and Materials, Sichuan Normal University, Chendu, China
Weiwei Jie

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

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

College of Chemistry and Materials, Sichuan Normal University, Chendu, China
Xiaoxiao Pan

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

Download PDF

Sections

Plain Text BibTeX RIS

APA Style

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

Copy | Download

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

Copy | Download

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

Copy | Download

@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}
}

Copy | Download

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  -

Copy | Download