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Title: Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN

Abstract

Defects in semiconductors can play a vital role in the performance of electronic devices, with native defects often dominating the electronic properties of the semiconductor. Understanding the relationship between structural defects and electronic function will be central to the design of new high-performance materials. In particular, it is necessary to quantitatively understand the energy and lifetime of electronic states associated with the defect. Here, we apply first-principles density functional theory (DFT) and many-body perturbation theory within the GW approximation to understand the nature and energy of the defect states associated with a charged nitrogen vacancy on the electronic properties of gallium nitride (GaN), as a model of a well-studied and important wide gap semiconductor grown with defects. We systematically investigate the sources of error associated with the GW approximation and the role of the underlying atomic structure on the predicted defect state energies. Additionally, analysis of the computed electronic density of states (DOS) reveals that there is one occupied defect state 0.2 eV below the valence band maximum and three unoccupied defect states at energy of 0.2–0.4 eV above the conduction band minimum, suggesting that this defect in the +1 charge state will not behave as a carrier trap. Furthermore,more » we compare the character and energy of the defect state obtained from GW and DFT using the HSE approximate density functional and find excellent agreement. This systematic study provides a more complete understanding of how to obtain quantitative defect energy states in bulk semiconductors.« less

Authors:
 [1];  [1];  [2];  [3]
  1. Boston Univ., MA (United States). Dept. of Electrical and Computer Engineering
  2. Boston Univ., MA (United States). Dept. of Electrical and Computer Engineering and Dept. of Materials Science and Engineering
  3. Boston Univ., MA (United States). Dept. of Electrical and Computer Engineering, Dept. of Materials Science and Engineering, and Dept. of Physics
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1544347
DOE Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 96; Journal Issue: 23; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English

Citation Formats

Lewis, D. K., Matsubara, M., Bellotti, E., and Sharifzadeh, S. Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN. United States: N. p., 2017. Web. doi:10.1103/PhysRevB.96.235203.
Lewis, D. K., Matsubara, M., Bellotti, E., & Sharifzadeh, S. Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN. United States. doi:10.1103/PhysRevB.96.235203.
Lewis, D. K., Matsubara, M., Bellotti, E., and Sharifzadeh, S. Fri . "Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN". United States. doi:10.1103/PhysRevB.96.235203.
@article{osti_1544347,
title = {Quasiparticle and hybrid density functional methods in defect studies: An application to the nitrogen vacancy in GaN},
author = {Lewis, D. K. and Matsubara, M. and Bellotti, E. and Sharifzadeh, S.},
abstractNote = {Defects in semiconductors can play a vital role in the performance of electronic devices, with native defects often dominating the electronic properties of the semiconductor. Understanding the relationship between structural defects and electronic function will be central to the design of new high-performance materials. In particular, it is necessary to quantitatively understand the energy and lifetime of electronic states associated with the defect. Here, we apply first-principles density functional theory (DFT) and many-body perturbation theory within the GW approximation to understand the nature and energy of the defect states associated with a charged nitrogen vacancy on the electronic properties of gallium nitride (GaN), as a model of a well-studied and important wide gap semiconductor grown with defects. We systematically investigate the sources of error associated with the GW approximation and the role of the underlying atomic structure on the predicted defect state energies. Additionally, analysis of the computed electronic density of states (DOS) reveals that there is one occupied defect state 0.2 eV below the valence band maximum and three unoccupied defect states at energy of 0.2–0.4 eV above the conduction band minimum, suggesting that this defect in the +1 charge state will not behave as a carrier trap. Furthermore, we compare the character and energy of the defect state obtained from GW and DFT using the HSE approximate density functional and find excellent agreement. This systematic study provides a more complete understanding of how to obtain quantitative defect energy states in bulk semiconductors.},
doi = {10.1103/PhysRevB.96.235203},
journal = {Physical Review B},
issn = {2469-9950},
number = 23,
volume = 96,
place = {United States},
year = {2017},
month = {12}
}

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