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Title: Electrical and optical properties of iron in GaN, AlN, and InN

Abstract

Iron is a common trace impurity in the group-III nitrides. Iron is also intentionally introduced in III-nitride electronic devices to create semi-insulating substrates and in the context of spintronics and quantum information applications. Despite the wide-ranging consequences of iron's presence in III-nitrides, the properties of iron impurities in the nitrides are not fully established. We investigate the impact of iron impurities on the electrical and optical properties of GaN, AlN, and InN using first-principles calculations based on a hybrid functional. We report formation energies of substitutional and interstitial iron impurities as a function of the Fermi-level position. We also investigate complexes of Fe with substitutional oxygen on the nitrogen site, with nitrogen vacancies and with hydrogen interstitials. In GaN and AlN, iron on the cation site is amphoteric. We discuss the role of the Fe-induced acceptor level and its impact on nonradiative recombination in the context of loss mechanisms in light emitters, and current collapse in high-electron-mobility transistors. In InN, we find the iron interstitial to be the most favorable configuration, where it acts as a shallow double donor.

Authors:
 [1];  [2];  [3];  [4];  [5]
  1. Univ. of California, Santa Barbara, CA (United States). Dept. of Materials; United States Naval Research Lab., Washington D.C. (United States). Center for Computational Materials Science
  2. Univ. of California, Santa Barbara, CA (United States). Dept. of Physics
  3. Stony Brook Univ., NY (United States). Dept. of Physics and Astronomy; Flatiron Inst., New York, NY (United States). Center for Computational Quantum Physics
  4. Center for Physical Sciences and Technology (FTMC) (Lithuania); Kaunas Univ. of Technology (Lithuania). Dept. of Physics
  5. Univ. of California, Santa Barbara, CA (United States). Dept. of Materials
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1527151
DOE Contract Number:  
SC0010689; AC02-05CH11231
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 20; Journal ID: ISSN 2469-9950
Country of Publication:
United States
Language:
English

Citation Formats

Wickramaratne, Darshana, Shen, Jimmy-Xuan, Dreyer, Cyrus E., Alkauskas, Audrius, and Van de Walle, Chris G. Electrical and optical properties of iron in GaN, AlN, and InN. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.205202.
Wickramaratne, Darshana, Shen, Jimmy-Xuan, Dreyer, Cyrus E., Alkauskas, Audrius, & Van de Walle, Chris G. Electrical and optical properties of iron in GaN, AlN, and InN. United States. doi:10.1103/PhysRevB.99.205202.
Wickramaratne, Darshana, Shen, Jimmy-Xuan, Dreyer, Cyrus E., Alkauskas, Audrius, and Van de Walle, Chris G. Wed . "Electrical and optical properties of iron in GaN, AlN, and InN". United States. doi:10.1103/PhysRevB.99.205202.
@article{osti_1527151,
title = {Electrical and optical properties of iron in GaN, AlN, and InN},
author = {Wickramaratne, Darshana and Shen, Jimmy-Xuan and Dreyer, Cyrus E. and Alkauskas, Audrius and Van de Walle, Chris G.},
abstractNote = {Iron is a common trace impurity in the group-III nitrides. Iron is also intentionally introduced in III-nitride electronic devices to create semi-insulating substrates and in the context of spintronics and quantum information applications. Despite the wide-ranging consequences of iron's presence in III-nitrides, the properties of iron impurities in the nitrides are not fully established. We investigate the impact of iron impurities on the electrical and optical properties of GaN, AlN, and InN using first-principles calculations based on a hybrid functional. We report formation energies of substitutional and interstitial iron impurities as a function of the Fermi-level position. We also investigate complexes of Fe with substitutional oxygen on the nitrogen site, with nitrogen vacancies and with hydrogen interstitials. In GaN and AlN, iron on the cation site is amphoteric. We discuss the role of the Fe-induced acceptor level and its impact on nonradiative recombination in the context of loss mechanisms in light emitters, and current collapse in high-electron-mobility transistors. In InN, we find the iron interstitial to be the most favorable configuration, where it acts as a shallow double donor.},
doi = {10.1103/PhysRevB.99.205202},
journal = {Physical Review B},
issn = {2469-9950},
number = 20,
volume = 99,
place = {United States},
year = {2019},
month = {5}
}

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