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dc.contributor.authorPeelaers, Hartwin
dc.contributor.authorLyons, John L.
dc.contributor.authorVarley, Joel B.
dc.contributor.authorVan de Walle, Chris G.
dc.date.accessioned2020-12-22T20:04:46Z
dc.date.available2020-12-22T20:04:46Z
dc.date.issued2019-02-08
dc.identifier.citationAPL Mater. 7, 022519 (2019); https://doi.org/10.1063/1.5063807en_US
dc.identifier.urihttp://hdl.handle.net/1808/30994
dc.descriptionThis work is licensed under a Creative Commons Attribution 4.0 International License.en_US
dc.description.abstractβ–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.en_US
dc.publisherAmerican Institute of Physicsen_US
dc.rights© 2019 Author(s).en_US
dc.rights.urittp://creativecommons.org/licenses/by/4.0/en_US
dc.titleDeep acceptors and their diffusion in Ga2O3en_US
dc.typeArticleen_US
kusw.kuauthorPeelaers, Hartwin
kusw.kudepartmentPhysics and Astronomyen_US
dc.identifier.doi10.1063/1.5063807en_US
dc.identifier.orcidhttps://orcid.org/0000-0002-7141-8688en_US
dc.identifier.orcidhttps://orcid.org/0000-0001-8023-3055en_US
dc.identifier.orcidhttps://orcid.org/0000-0002-5384-5248en_US
dc.identifier.orcidhttps://orcid.org/0000-0002-4212-5990en_US
kusw.oaversionScholarly/refereed, publisher versionen_US
kusw.oapolicyThis item meets KU Open Access policy criteria.en_US
dc.rights.accessrightsopenAccessen_US


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