Deep acceptors and their diffusion in Ga2O3

Peelaers, Hartwin; Lyons, John L.; Varley, Joel B.; Van de Walle, Chris G.

doi:10.1063/1.5063807

Deep acceptors and their diffusion in Ga₂O₃

Journal Article · Tue Jan 08 04:00:00 EST 2019 · APL Materials

DOI:https://doi.org/10.1063/1.5063807· OSTI ID:1497946

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Univ. of California, Santa Barbara, CA (United States). Materials Dept.; Univ. of Kansas, Lawrence, KS (United States). Dept. of Physics and Astronomy
US Naval Research Lab., Washington, DC (United States)
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Univ. of California, Santa Barbara, CA (United States). Materials Dept.

β–Ga2O₃ is a wide-bandgap material with promising applications in high-power electronics. While n-type doping is straightforward, p-type doping is elusive, with only deep acceptors available. We explore the properties of these acceptors, from the point of view of achieving stable semi-insulating layers, which are essential in many device structures. Using hybrid density functional theory, we obtain the comprehensive first-principles results for a variety of deep-acceptor impurities in Ga₂O₃. Among the impurities examined, nitrogen on an oxygen site and magnesium on a gallium site have particularly low formation energies, making them prime candidates for acceptor doping. Closer inspection of various configurations shows that Mg can incorporate not only on Ga sites (where it acts as a deep acceptor under n-type conditions) but also on O sites, where it acts as a deep donor. Mg interstitials adopt a split-interstitial configuration, sharing a site with a host Ga atom. Similarly, N substituting on an O site acts as a compensating center, but N can also incorporate on the Ga site. We evaluate the diffusivities of these species in the crystal by calculating migration barriers and considering which native defects assist in diffusion. We find that diffusion of N is dominantly assisted by O vacancies, while Mg diffusion is assisted by gallium interstitials. Diffusion of Mg proceeds with significantly lower activation energies than diffusion of N. Our results can be used to assess activation energies and diffusion mechanisms for other impurities in Ga₂O₃.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1497946

Report Number(s):: LLNL-JRNL--760789; 948122

Journal Information:: APL Materials, Journal Name: APL Materials Journal Issue: 2 Vol. 7; ISSN 2166-532X

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Influence of neutron irradiation on deep levels in Ge-doped (010) β-Ga ₂ O ₃ layers grown by plasma-assisted molecular beam epitaxy Farzana, Esmat; Mauze, Akhil; Varley, Joel B. APL Materials, Vol. 7, Issue 12 https://doi.org/10.1063/1.5126463	journal	December 2019
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