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DFT Study of WS2-Based Nanotubes Electronic Properties under Torsion Deformations. / Домнин, Антон Владимирович; Михайлов, Илья Евгеньевич; Эварестов, Роберт Александрович.

In: Nanomaterials, Vol. 13, No. 19, 2699, 04.10.2023.

Research output: Contribution to journal › Article › peer-review

Harvard

Домнин, АВ, Михайлов, ИЕ & Эварестов, РА 2023, 'DFT Study of WS2-Based Nanotubes Electronic Properties under Torsion Deformations', Nanomaterials, vol. 13, no. 19, 2699. https://doi.org/10.3390/nano13192699

APA

Домнин, А. В., Михайлов, И. Е., & Эварестов, Р. А. (2023). DFT Study of WS2-Based Nanotubes Electronic Properties under Torsion Deformations. Nanomaterials, 13(19), [2699]. https://doi.org/10.3390/nano13192699

Vancouver

Домнин АВ, Михайлов ИЕ, Эварестов РА. DFT Study of WS2-Based Nanotubes Electronic Properties under Torsion Deformations. Nanomaterials. 2023 Oct 4;13(19). 2699. https://doi.org/10.3390/nano13192699

Author

Домнин, Антон Владимирович ; Михайлов, Илья Евгеньевич ; Эварестов, Роберт Александрович. / DFT Study of WS2-Based Nanotubes Electronic Properties under Torsion Deformations. In: Nanomaterials. 2023 ; Vol. 13, No. 19.

BibTeX

@article{0b3706c7b2454454aa3424ba82fd3229,
title = "DFT Study of WS2-Based Nanotubes Electronic Properties under Torsion Deformations",
abstract = "In this study, the influence of torsional deformations on the properties of chiral WS 2-based nanotubes was investigated. All calculations presented in this study were performed using the density functional theory (DFT) and atomic gaussian type orbitals basis set. Nanotubes with chirality indices (8, 2), (12, 3), (24, 6) and (36, 9) corresponding to diameters of 10.68 {\AA}, 14.90 {\AA}, 28.26 {\AA} and 41.90 {\AA}, respectively, are examined. Our results reveal that for nanotubes with smaller diameters, the structure obtained through rolling from a slab is not optimal and undergoes spontaneous deformation. Furthermore, this study demonstrates that the nanotube torsion deformation leads to a reduction in the band gap. This observation suggests the potential for utilizing such torsional deformations to enhance the photocatalytic activity of the nanotubes. ",
keywords = "density functional theory (DFT), line groups theory, nanotubes, torsion deformation, tungsten disulfide",
author = "Домнин, {Антон Владимирович} and Михайлов, {Илья Евгеньевич} and Эварестов, {Роберт Александрович}",
year = "2023",
month = oct,
day = "4",
doi = "10.3390/nano13192699",
language = "English",
volume = "13",
journal = "Nanomaterials",
issn = "2079-4991",
publisher = "MDPI AG",
number = "19",

}

RIS

TY - JOUR

T1 - DFT Study of WS2-Based Nanotubes Electronic Properties under Torsion Deformations

AU - Домнин, Антон Владимирович

AU - Михайлов, Илья Евгеньевич

AU - Эварестов, Роберт Александрович

PY - 2023/10/4

Y1 - 2023/10/4

N2 - In this study, the influence of torsional deformations on the properties of chiral WS 2-based nanotubes was investigated. All calculations presented in this study were performed using the density functional theory (DFT) and atomic gaussian type orbitals basis set. Nanotubes with chirality indices (8, 2), (12, 3), (24, 6) and (36, 9) corresponding to diameters of 10.68 Å, 14.90 Å, 28.26 Å and 41.90 Å, respectively, are examined. Our results reveal that for nanotubes with smaller diameters, the structure obtained through rolling from a slab is not optimal and undergoes spontaneous deformation. Furthermore, this study demonstrates that the nanotube torsion deformation leads to a reduction in the band gap. This observation suggests the potential for utilizing such torsional deformations to enhance the photocatalytic activity of the nanotubes.

AB - In this study, the influence of torsional deformations on the properties of chiral WS 2-based nanotubes was investigated. All calculations presented in this study were performed using the density functional theory (DFT) and atomic gaussian type orbitals basis set. Nanotubes with chirality indices (8, 2), (12, 3), (24, 6) and (36, 9) corresponding to diameters of 10.68 Å, 14.90 Å, 28.26 Å and 41.90 Å, respectively, are examined. Our results reveal that for nanotubes with smaller diameters, the structure obtained through rolling from a slab is not optimal and undergoes spontaneous deformation. Furthermore, this study demonstrates that the nanotube torsion deformation leads to a reduction in the band gap. This observation suggests the potential for utilizing such torsional deformations to enhance the photocatalytic activity of the nanotubes.

KW - density functional theory (DFT)

KW - line groups theory

KW - nanotubes

KW - torsion deformation

KW - tungsten disulfide

UR - https://www.mendeley.com/catalogue/f386f5b8-8944-39bc-8bb1-b1bbe6e7a655/

U2 - 10.3390/nano13192699

DO - 10.3390/nano13192699

M3 - Article

C2 - 37836340

VL - 13

JO - Nanomaterials

JF - Nanomaterials

SN - 2079-4991

IS - 19

M1 - 2699

ER -

ID: 111127655