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.author Chaudhuri, Debapriya
dc.contributor.author O'Donovan, Michael
dc.contributor.author Streckenbach, T.
dc.contributor.author Marquardt, O.
dc.contributor.author Farrell, P.
dc.contributor.author Patra, Saroj K.
dc.contributor.author Koprucki, T.
dc.contributor.author Schulz, Stefan
dc.date.accessioned 2021-02-19T10:01:31Z
dc.date.available 2021-02-19T10:01:31Z
dc.date.issued 2021-02-18
dc.identifier.citation Chaudhuri, 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: 10.1063/5.0031514 en
dc.identifier.volume 129 en
dc.identifier.startpage 1 en
dc.identifier.endpage 17 en
dc.identifier.issn 0021-8979
dc.identifier.issn 1089-7550
dc.identifier.uri http://hdl.handle.net/10468/11072
dc.identifier.doi 10.1063/5.0031514 en
dc.description.abstract Carrier 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.sponsorship Deutsche Forschungsgemeinschaft (Germany’s Excellence Strategy EXC2046: MATH+, project AA2-5); Science Foundation Ireland (Nos. 17/CDA/4789; 12/RC/2276 P2) en
dc.format.mimetype application/pdf en
dc.language.iso en en
dc.publisher American Institute of Physics en
dc.rights © 2021, the Authors. Published under license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author(s) and AIP Publishing. This article appeared as: Chaudhuri, 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: 10.1063/5.0031514, and may be found at https://doi.org/10.1063/5.0031514 en
dc.subject III-N heterostructures en
dc.subject (In,Ga)N en
dc.title Multiscale simulations of the electronic structure of III-nitride quantum wells with varied indium content: Connecting atomistic and continuum-based models en
dc.type Article (peer-reviewed) en
dc.internal.authorcontactother Stefan Schulz, Tyndall Theory Modelling & Design Centre, University College Cork, Cork, Ireland. +353-21-490-3000 Email: stefan.schulz@tyndall.ie en
dc.internal.availability Full text available en
dc.date.updated 2021-02-19T09:46:18Z
dc.description.version Accepted Version en
dc.internal.rssid 555754741
dc.contributor.funder Deutsche Forschungsgemeinschaft en
dc.contributor.funder Sustainable Energy Authority of Ireland en
dc.contributor.funder Science Foundation Ireland en
dc.description.status Peer reviewed en
dc.identifier.journaltitle Journal of Applied Physics en
dc.internal.copyrightchecked Yes
dc.internal.licenseacceptance Yes en
dc.internal.IRISemailaddress stefan.schulz@tyndall.ie en
dc.identifier.articleid 073104 en
dc.internal.bibliocheck After 12 month embargo, PV can be made accessible. Embargo AV indefinitely once PV is made accessible. en


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