Multiscale simulations of the electronic structure of III-nitride quantum wells with varied indium content: Connecting atomistic and continuum-based models

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dc.contributor.authorChaudhuri, Debapriya
dc.contributor.authorO'Donovan, Michael
dc.contributor.authorStreckenbach, T.
dc.contributor.authorMarquardt, O.
dc.contributor.authorFarrell, P.
dc.contributor.authorPatra, Saroj K.
dc.contributor.authorKoprucki, T.
dc.contributor.authorSchulz, Stefan
dc.contributor.funderDeutsche Forschungsgemeinschaften
dc.contributor.funderSustainable Energy Authority of Irelanden
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2021-02-19T10:01:31Z
dc.date.available2021-02-19T10:01:31Z
dc.date.issued2021-02-18
dc.date.updated2021-02-19T09:46:18Z
dc.description.abstractCarrier localization effects in III-N heterostructures are often studied in the frame of modified continuum-based models utilizing a single-band effective mass approximation. However, there exists no comparison between the results of a modified continuum model and atomistic calculations on the same underlying disordered energy landscape. We present a theoretical framework that establishes a connection between atomistic tight-binding theory and continuum-based electronic structure models, here a single-band effective mass approximation, and provide such a comparison for the electronic structure of (In,Ga)N quantum wells. In our approach, in principle, the effective masses are the only adjustable parameters since the confinement energy landscape is directly obtained from tight-binding theory. We find that the electronic structure calculated within effective mass approximation and the tight-binding model differ noticeably. However, at least in terms of energy eigenvalues, an improved agreement between the two methods can be achieved by adjusting the band offsets in the continuum model, enabling, therefore, a recipe for constructing a modified continuum model that gives a reasonable approximation of the tight-binding energies. Carrier localization characteristics for energetically low lying, strongly localized states differ, however, significantly from those obtained using the tight-binding model. For energetically higher lying, more delocalized states, good agreement may be achieved. Therefore, the atomistically motivated continuum-based single-band effective mass model established provides a good, computationally efficient alternative to fully atomistic investigations, at least at when targeting questions related to higher temperatures and carrier densities in (In,Ga)N systems.en
dc.description.sponsorshipDeutsche Forschungsgemeinschaft (Germany’s Excellence Strategy EXC2046: MATH+, project AA2-5); Science Foundation Ireland (Nos. 17/CDA/4789; 12/RC/2276 P2)en
dc.description.statusPeer revieweden
dc.description.versionAccepted Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.articleid073104en
dc.identifier.citationChaudhuri, D., O'Donovan, M., Streckenbach, T., Marquardt, O., Farrell, P., Patra, S. K., Koprucki, T. and Schulz, S. (2021) 'Multiscale simulations of the electronic structure of III-nitride quantum wells with varied indium content: Connecting atomistic and continuum-based models', Journal of Applied Physics, 129, 073104 (17). doi: 10.1063/5.0031514en
dc.identifier.doi10.1063/5.0031514en
dc.identifier.endpage17en
dc.identifier.issn0021-8979
dc.identifier.issn1089-7550
dc.identifier.journaltitleJournal of Applied Physicsen
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/11072
dc.identifier.volume129en
dc.language.isoenen
dc.publisherAmerican Institute of Physicsen
dc.rights© 2021, the Authors. All article content, except where otherwise noted, is licensed under a Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). https://doi.org/10.1063/5.0031514en
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.subjectIII-N heterostructuresen
dc.subject(In,Ga)Nen
dc.subject~Tyndall National Institute - Journal Articles~en
dc.subject~Physics - Journal Articles~en
dc.titleMultiscale simulations of the electronic structure of III-nitride quantum wells with varied indium content: Connecting atomistic and continuum-based modelsen
dc.typeArticle (peer-reviewed)en
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