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dc.contributor.advisorKoskinen, Pekka
dc.contributor.authorUkkola, Eerik
dc.date.accessioned2020-04-15T05:04:25Z
dc.date.available2020-04-15T05:04:25Z
dc.date.issued2020
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/68520
dc.description.abstractBorophene is a recently discovered two-dimensional allotrope of boron that hasshown unique electromechanical properties. In this study mechanical properties ofborophene are modeled with density-functional tight-binding (DFTB), which is amethod derived from density-functional theory (DFT). The goal of the study is toobtain direction-dependent bending stiffness of borophene by utilizing revised periodicboundary conditions (RPBC). The bending process can be simulated by applyingRPBC and creating copies of the initial borophene unit cell that are translated androtated. Difficulties arose during parametrization process of DFTB, since not allmechanical constants matched with DFT results. The DFTB results were exotic andindicated that one type of borophene lattice has negative bending stiffness. DFT calculations were conflicting and showed that DFTB calculations are likely to beinaccurate. Ultimately it was concluded that DFTB may not be a reliable methodfor modeling borophene.en
dc.format.extent43
dc.format.mimetypeapplication/pdf
dc.language.isoen
dc.subject.otherborophene
dc.subject.otherDFTB
dc.subject.otherbending
dc.subject.otherDFT
dc.subject.otherelectronic structure analysis
dc.subject.other2D materials
dc.subject.otherRPBC
dc.titleModeling of borophene with density-functional tight-binding
dc.identifier.urnURN:NBN:fi:jyu-202004152742
dc.type.ontasotPro gradu -tutkielmafi
dc.type.ontasotMaster’s thesisen
dc.contributor.tiedekuntaMatemaattis-luonnontieteellinen tiedekuntafi
dc.contributor.tiedekuntaFaculty of Sciencesen
dc.contributor.laitosFysiikan laitosfi
dc.contributor.laitosDepartment of Physicsen
dc.contributor.yliopistoJyväskylän yliopistofi
dc.contributor.yliopistoUniversity of Jyväskyläen
dc.contributor.oppiaineFysiikkafi
dc.contributor.oppiainePhysicsen
dc.rights.copyrightJulkaisu on tekijänoikeussäännösten alainen. Teosta voi lukea ja tulostaa henkilökohtaista käyttöä varten. Käyttö kaupallisiin tarkoituksiin on kielletty.fi
dc.rights.copyrightThis publication is copyrighted. You may download, display and print it for Your own personal use. Commercial use is prohibited.en
dc.type.publicationmasterThesis
dc.contributor.oppiainekoodi4021
dc.subject.ysoboori
dc.subject.ysotiheysfunktionaaliteoria
dc.subject.ysoboron
dc.subject.ysodensity functional theory
dc.format.contentfulltext
dc.type.okmG2


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