Density-functional tight-binding modeling of electromechanics of phosphorene

Single-layer black phosphorus or phosphorene is a two-dimensional material made from a puckered honeycomb structure. It is a semiconductor with a tunable band gap and both its mechanical and electronic properties are highly asymmetric because of the puckering. Recently there has been numerous comput...

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Main Author: Pihlajamäki, Antti
Other Authors: Matemaattis-luonnontieteellinen tiedekunta, Fysiikan laitos, University of Jyväskylä, Jyväskylän yliopisto
Format: Master's thesis
Language:eng
Published: 2018
Subjects:
Online Access: https://jyx.jyu.fi/handle/123456789/57087
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author Pihlajamäki, Antti
author2 Matemaattis-luonnontieteellinen tiedekunta Fysiikan laitos University of Jyväskylä Jyväskylän yliopisto
author_facet Pihlajamäki, Antti Matemaattis-luonnontieteellinen tiedekunta Fysiikan laitos University of Jyväskylä Jyväskylän yliopisto Pihlajamäki, Antti Matemaattis-luonnontieteellinen tiedekunta Fysiikan laitos University of Jyväskylä Jyväskylän yliopisto
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description Single-layer black phosphorus or phosphorene is a two-dimensional material made from a puckered honeycomb structure. It is a semiconductor with a tunable band gap and both its mechanical and electronic properties are highly asymmetric because of the puckering. Recently there has been numerous computational studies and some experimental works trying to bring deeper understanding about this relatively new 2D material. In this study we simulate phosphorene using computationally low-cost density functional tight-binding (DFTB) method to see how stretching, shearing and bending affect its electronic properties. The band structure analysis shows that there is a relation between shearing and bending. This discovery is a confirmation for the relation between earlier theoretical predictions concerning bending and the computational results about shearing.
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spellingShingle Pihlajamäki, Antti Density-functional tight-binding modeling of electromechanics of phosphorene Phosphorene DFTB band structure bending shear 4033 fosfori
title Density-functional tight-binding modeling of electromechanics of phosphorene
title_full Density-functional tight-binding modeling of electromechanics of phosphorene
title_fullStr Density-functional tight-binding modeling of electromechanics of phosphorene Density-functional tight-binding modeling of electromechanics of phosphorene
title_full_unstemmed Density-functional tight-binding modeling of electromechanics of phosphorene Density-functional tight-binding modeling of electromechanics of phosphorene
title_short Density-functional tight-binding modeling of electromechanics of phosphorene
title_sort density functional tight binding modeling of electromechanics of phosphorene
title_txtP Density-functional tight-binding modeling of electromechanics of phosphorene
topic Phosphorene DFTB band structure bending shear 4033 fosfori
topic_facet 4033 DFTB Phosphorene band structure bending fosfori shear
url https://jyx.jyu.fi/handle/123456789/57087 http://www.urn.fi/URN:NBN:fi:jyu-201802161504
work_keys_str_mv AT pihlajamäkiantti densityfunctionaltightbindingmodelingofelectromechanicsofphosphorene