Modeling of borophene with density-functional tight-binding
dc.contributor.advisor | Koskinen, Pekka | |
dc.contributor.author | Ukkola, Eerik | |
dc.date.accessioned | 2020-04-15T05:04:25Z | |
dc.date.available | 2020-04-15T05:04:25Z | |
dc.date.issued | 2020 | |
dc.identifier.uri | https://jyx.jyu.fi/handle/123456789/68520 | |
dc.description.abstract | Borophene 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.extent | 43 | |
dc.format.mimetype | application/pdf | |
dc.language.iso | en | |
dc.subject.other | borophene | |
dc.subject.other | DFTB | |
dc.subject.other | bending | |
dc.subject.other | DFT | |
dc.subject.other | electronic structure analysis | |
dc.subject.other | 2D materials | |
dc.subject.other | RPBC | |
dc.title | Modeling of borophene with density-functional tight-binding | |
dc.identifier.urn | URN:NBN:fi:jyu-202004152742 | |
dc.type.ontasot | Pro gradu -tutkielma | fi |
dc.type.ontasot | Master’s thesis | en |
dc.contributor.tiedekunta | Matemaattis-luonnontieteellinen tiedekunta | fi |
dc.contributor.tiedekunta | Faculty of Sciences | en |
dc.contributor.laitos | Fysiikan laitos | fi |
dc.contributor.laitos | Department of Physics | en |
dc.contributor.yliopisto | Jyväskylän yliopisto | fi |
dc.contributor.yliopisto | University of Jyväskylä | en |
dc.contributor.oppiaine | Fysiikka | fi |
dc.contributor.oppiaine | Physics | en |
dc.rights.copyright | Julkaisu on tekijänoikeussäännösten alainen. Teosta voi lukea ja tulostaa henkilökohtaista käyttöä varten. Käyttö kaupallisiin tarkoituksiin on kielletty. | fi |
dc.rights.copyright | This publication is copyrighted. You may download, display and print it for Your own personal use. Commercial use is prohibited. | en |
dc.type.publication | masterThesis | |
dc.contributor.oppiainekoodi | 4021 | |
dc.subject.yso | boori | |
dc.subject.yso | tiheysfunktionaaliteoria | |
dc.subject.yso | boron | |
dc.subject.yso | density functional theory | |
dc.format.content | fulltext | |
dc.type.okm | G2 |
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