DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes

Abstract Because of the flexibility band structure, the nanotubes based on the (001) two-dimensional monolayer of β-P are expected to be a promising candidate for electronic and optical applications. By density functional theory calculations, it could be investigated the structural stability of sing...

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Autores principales:	Junhua Hao, Zhengjia Wang, Qinghua Jin
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2019
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/da1f939334bc49ac8ac688156b3a144e
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spelling	oai:doaj.org-article:da1f939334bc49ac8ac688156b3a144e2021-12-02T15:08:58ZDFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes10.1038/s41598-019-47764-72045-2322https://doaj.org/article/da1f939334bc49ac8ac688156b3a144e2019-08-01T00:00:00Zhttps://doi.org/10.1038/s41598-019-47764-7https://doaj.org/toc/2045-2322Abstract Because of the flexibility band structure, the nanotubes based on the (001) two-dimensional monolayer of β-P are expected to be a promising candidate for electronic and optical applications. By density functional theory calculations, it could be investigated the structural stability of single-wall armchair and zigzag blue phosphorus nanotubes. The formation energy, structure parameter, Young’s modulus, radial Poisson’s ratio, band gap and static electronic polarizabilities for the two types of nanotubes are computed and analyzed as functions of the tube radius and axial strain. The properties of armchair and zigzag nanotubes are almost the same, and isotropy is observed for radius up to 13 Å. Furthermore, the band gaps are sensitive to the effects of axial strain.Junhua HaoZhengjia WangQinghua JinNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 9, Iss 1, Pp 1-8 (2019)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Junhua Hao Zhengjia Wang Qinghua Jin DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes
description	Abstract Because of the flexibility band structure, the nanotubes based on the (001) two-dimensional monolayer of β-P are expected to be a promising candidate for electronic and optical applications. By density functional theory calculations, it could be investigated the structural stability of single-wall armchair and zigzag blue phosphorus nanotubes. The formation energy, structure parameter, Young’s modulus, radial Poisson’s ratio, band gap and static electronic polarizabilities for the two types of nanotubes are computed and analyzed as functions of the tube radius and axial strain. The properties of armchair and zigzag nanotubes are almost the same, and isotropy is observed for radius up to 13 Å. Furthermore, the band gaps are sensitive to the effects of axial strain.
format	article
author	Junhua Hao Zhengjia Wang Qinghua Jin
author_facet	Junhua Hao Zhengjia Wang Qinghua Jin
author_sort	Junhua Hao
title	DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes
title_short	DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes
title_full	DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes
title_fullStr	DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes
title_full_unstemmed	DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes
title_sort	dft study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes
publisher	Nature Portfolio
publishDate	2019
url	https://doaj.org/article/da1f939334bc49ac8ac688156b3a144e
work_keys_str_mv	AT junhuahao dftstudyofstructuralelasticelectronicanddielectricpropertiesofbluephosphorusnanotubes AT zhengjiawang dftstudyofstructuralelasticelectronicanddielectricpropertiesofbluephosphorusnanotubes AT qinghuajin dftstudyofstructuralelasticelectronicanddielectricpropertiesofbluephosphorusnanotubes
_version_	1718387969733165056

DFT study of structural, elastic, electronic and dielectric properties of blue phosphorus nanotubes

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