Modeling of borophene with density-functional tight-binding

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 o...

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Main Author: Ukkola, Eerik
Other Authors: Matemaattis-luonnontieteellinen tiedekunta, Faculty of Sciences, Fysiikan laitos, Department of Physics, Jyväskylän yliopisto, University of Jyväskylä
Format: Master's thesis
Language:eng
Published: 2020
Subjects:
Online Access: https://jyx.jyu.fi/handle/123456789/68520
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author Ukkola, Eerik
author2 Matemaattis-luonnontieteellinen tiedekunta Faculty of Sciences Fysiikan laitos Department of Physics Jyväskylän yliopisto University of Jyväskylä
author_facet Ukkola, Eerik Matemaattis-luonnontieteellinen tiedekunta Faculty of Sciences Fysiikan laitos Department of Physics Jyväskylän yliopisto University of Jyväskylä Ukkola, Eerik Matemaattis-luonnontieteellinen tiedekunta Faculty of Sciences Fysiikan laitos Department of Physics Jyväskylän yliopisto University of Jyväskylä
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description 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.
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spellingShingle Ukkola, Eerik Modeling of borophene with density-functional tight-binding borophene DFTB bending DFT electronic structure analysis 2D materials RPBC Fysiikka Physics 4021 boori tiheysfunktionaaliteoria boron density functional theory
title Modeling of borophene with density-functional tight-binding
title_full Modeling of borophene with density-functional tight-binding
title_fullStr Modeling of borophene with density-functional tight-binding Modeling of borophene with density-functional tight-binding
title_full_unstemmed Modeling of borophene with density-functional tight-binding Modeling of borophene with density-functional tight-binding
title_short Modeling of borophene with density-functional tight-binding
title_sort modeling of borophene with density functional tight binding
title_txtP Modeling of borophene with density-functional tight-binding
topic borophene DFTB bending DFT electronic structure analysis 2D materials RPBC Fysiikka Physics 4021 boori tiheysfunktionaaliteoria boron density functional theory
topic_facet 2D materials 4021 DFT DFTB Fysiikka Physics RPBC bending boori boron borophene density functional theory electronic structure analysis tiheysfunktionaaliteoria
url https://jyx.jyu.fi/handle/123456789/68520 http://www.urn.fi/URN:NBN:fi:jyu-202004152742
work_keys_str_mv AT ukkolaeerik modelingofborophenewithdensityfunctionaltightbinding