Theory of elasticity and electric polarization effects in the group-III nitrides

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dc.check.embargoformatNot applicableen
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dc.contributor.advisorO'Reilly, Eoin P.en
dc.contributor.advisorSchulz, Stefanen
dc.contributor.authorCaro Bayo, Miguel Ángel
dc.contributor.funderScience Foundation Irelanden
dc.date.accessioned2014-01-29T14:52:41Z
dc.date.available2014-01-29T14:52:41Z
dc.date.issued2013
dc.date.submitted2013
dc.description.abstractIn this work, the properties of strained tetrahedrally bonded materials are explored theoretically, with special focus on group-III nitrides. In order to do so, a multiscale approach is taken: accurate quantitative calculations of material properties are carried out in a quantum first-principles frame, for small systems. These properties are then extrapolated and empirical methods are employed to make predictions for larger systems, such as alloys or nanostructures. We focus our attention on elasticity and electric polarization in semiconductors. These quantities serve as input for the calculation of the optoelectronic properties of these systems. Regarding the methods employed, our first-principles calculations use highly- accurate density functional theory (DFT) within both standard Kohn-Sham and generalized (hybrid functional) Kohn-Sham approaches. We have developed our own empirical methods, including valence force field (VFF) and a point-dipole model for the calculation of local polarization and local polarization potential. Our local polarization model gives insight for the first time to local fluctuations of the electric polarization at an atomistic level. At the continuum level, we have studied composition-engineering optimization of nitride nanostructures for built-in electrostatic field reduction, and have developed a highly efficient hybrid analytical-numerical staggered-grid computational implementation of continuum elasticity theory, that is used to treat larger systems, such as quantum dots.en
dc.description.sponsorshipScience Foundation Ireland (10/IN.1/I2994)en
dc.description.statusNot peer revieweden
dc.description.versionAccepted Version
dc.format.mimetypeapplication/pdfen
dc.identifier.citationCaro Bayo, M. Á. 2013. Theory of elasticity and electric polarization effects in the group-III nitrides. PhD Thesis, University College Cork.en
dc.identifier.endpage198
dc.identifier.urihttps://hdl.handle.net/10468/1344
dc.language.isoenen
dc.publisherUniversity College Corken
dc.rights© 2013, Miguel Ángel Caro Bayoen
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/en
dc.subjectAlNen
dc.subjectDFTen
dc.subjectGaNen
dc.subjectInNen
dc.subjectElasticityen
dc.subjectPolarizationen
dc.subjectPiezoelectricityen
dc.subjectStrainen
dc.subject.lcshSemiconductorsen
dc.subject.lcshNitridesen
dc.thesis.opt-outfalse
dc.titleTheory of elasticity and electric polarization effects in the group-III nitridesen
dc.typeDoctoral thesisen
dc.type.qualificationlevelDoctoralen
dc.type.qualificationnamePhD (Science)en
ucc.workflow.supervisoreoin.oreilly@tyndall.ie
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