Atomistic analysis of piezoelectric potential fluctuations in zinc-blende InGaN/GaN quantum wells: A Stillinger-Weber potential based analysis

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dc.contributor.authorSheerin, Thomas P.
dc.contributor.authorTanner, Daniel S. P.
dc.contributor.authorSchulz, Stefan
dc.contributor.funderScience Foundation Irelanden
dc.contributor.funderSustainable Energy Authority of Irelanden
dc.date.accessioned2021-05-05T11:14:07Z
dc.date.available2021-05-05T11:14:07Z
dc.date.issued2021-04-19
dc.date.updated2021-05-05T10:50:48Z
dc.description.abstractIn this paper we investigate strain and local polarization field effects in zinc-blende indium gallium nitride (InGaN) alloys and quantum wells. To do so we parametrize and establish a Stillinger-Weber potential with parameters fitted to hybrid functional density functional theory data. The developed model gives very good agreement with quantities to which it has not been fitted, such as Kleinman parameters of cubic III-N materials or the composition dependence of the lattice constant in InGaN alloys. Equipped with this model, we extract the composition dependence of elastic constants C11 and C12 in InGaN alloys, including bowing parameters for these quantities, which may form input for continuum-based calculations. Furthermore, applying this model to InGaN alloys and wells reveals that random alloy fluctuations can lead to strong local strain field fluctuations. Building on this information, we present a model that allows for the calculation of connected local built-in field fluctuations at the microscopic level, accounting for first- and second-order piezoelectric effects. The approach is general and can be applied to any zinc-blende III–V alloy or heterostructure investigated in the frame of semiempirical models (e.g., valence force field models) targeting strain fields on an atomistic level. Here, building on our Stillinger-Weber potential we show that local strain fluctuations in zinc-blende InGaN quantum wells can lead to strong piezoelectric built-in field fluctuations. This contribution has been widely overlooked in previous theoretical studies of these systems. Finally, we briefly discuss the impact of these polarization field fluctuations on carrier localization effects in such quantum well systems.en
dc.description.sponsorshipSustainable Energy Authority of Ireland and Science Foundation Ireland (Grants No. 17/CDA/4789 and No. 12/RC/2276 P2)en
dc.description.statusPeer revieweden
dc.description.versionPublished Versionen
dc.format.mimetypeapplication/pdfen
dc.identifier.citationSheerin, T. P., Tanner, D. S. P. and Schulz, S. (2021) 'Atomistic analysis of piezoelectric potential fluctuations in zinc-blende InGaN/GaN quantum wells: A Stillinger-Weber potential based analysis', Physical Review B, 103(16), 165201 (13pp). doi: 10.1103/PhysRevB.103.165201en
dc.identifier.doi10.1103/PhysRevB.103.165201en
dc.identifier.eissn2469-9969
dc.identifier.endpage13en
dc.identifier.issn2469-9950
dc.identifier.issued16
dc.identifier.journaltitlePhysical Review Ben
dc.identifier.startpage1en
dc.identifier.urihttps://hdl.handle.net/10468/11250
dc.identifier.volume103en
dc.language.isoenen
dc.publisherAmerican Physical Societyen
dc.rights© 2021, American Physical Society. All rights reserved.en
dc.subjectStrainen
dc.subjectLocal polarization field effectsen
dc.subjectQuantum wellsen
dc.subjectZinc-blende indium gallium nitride (InGaN) alloysen
dc.subjectInGaNen
dc.titleAtomistic analysis of piezoelectric potential fluctuations in zinc-blende InGaN/GaN quantum wells: A Stillinger-Weber potential based analysisen
dc.typeArticle (peer-reviewed)en
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