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

Wickramaratne, Darshana; Shen, Jimmy-Xuan; Dreyer, Cyrus E.; Alkauskas, Audrius; Van de Walle, Chris G.

doi:10.1103/PhysRevB.99.205202

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

Journal Article · Tue May 14 00:00:00 EDT 2019 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.99.205202· OSTI ID:1527151

Wickramaratne, Darshana ^[1]; Shen, Jimmy-Xuan ^[2]; Dreyer, Cyrus E. ^[3]; Alkauskas, Audrius ^[4]; Van de Walle, Chris G. ^[5]

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
Univ. of California, Santa Barbara, CA (United States). Dept. of Physics
Stony Brook Univ., NY (United States). Dept. of Physics and Astronomy; Flatiron Inst., New York, NY (United States). Center for Computational Quantum Physics
Center for Physical Sciences and Technology (FTMC) (Lithuania); Kaunas Univ. of Technology (Lithuania). Dept. of Physics
Univ. of California, Santa Barbara, CA (United States). Dept. of Materials

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. Here, 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.

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Research Organization:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Research Council (NRC); American Physical Society; Simons Foundation

Grant/Contract Number:: SC0010689; AC02-05CH11231

OSTI ID:: 1527151

Alternate ID(s):: OSTI ID: 1512549

Journal Information:: Physical Review B, Vol. 99, Issue 20; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 20 works

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