First-principles study on stability, structural and electronic properties of monolayers and nanotubes based on pure Mo(W)S(Se)2 and mixed (Janus) Mo(W)SSe dichalcogenides

Результат исследований: Научные публикации в периодических изданияхстатья

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На основе неэмпирических методов квантовой химии впервые выполнено сравнение стабильности, структурных и электронных свойств монослоев и одностенных нанотрубок, образованных бинарными и смешанными сульфидами/селенидами молибдена и вольфрама. Показано, что стабильность, структурные и электронные свойства дихалькогенидных нанотрубок существенно зависят от состава внутренней и внешней поверхности нанотрубок. Найдено, что трубки, внутренняя поверхность которых образована атомами серы, а внешняя – атомами селена, имеют отрицательную энергию образования из монослоя при диаметрах больше 40 Å. Этот факт указывает на потенциальную нестабильность монослоев по отношению к нанотрубкам и подтверждает возможность синтеза последних.
Язык оригиналаанглийский
Номер статьи113681
ЖурналPhysica E: Low-Dimensional Systems and Nanostructures
Том115
Ранняя дата в режиме онлайн9 авг 2019
DOI
СостояниеОпубликовано - янв 2020

Отпечаток

Janus
structural stability
Electronic properties
Nanotubes
Structural properties
Monolayers
nanotubes
electronics
Chirality
chirality
Energy gap
tubes
Strain energy
Density functional theory
density functional theory
intervals
Atoms

Предметные области Scopus

  • Электроника, оптика и магнитные материалы
  • Атомная и молекулярная физика и оптика
  • Физика конденсатов

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@article{c0ef495c2e6f48a3b3f5b8565845f264,
title = "First-principles study on stability, structural and electronic properties of monolayers and nanotubes based on pure Mo(W)S(Se)2 and mixed (Janus) Mo(W)SSe dichalcogenides",
abstract = "Hybrid density functional theory calculations are performed for the first time to compare the stability, structural and electronic properties of monolayers and single-wall nanotubes based on pure Mo(W)S(Se)2 and mixed (Janus) Mo(W)SSe dichalcogenides. The stability, structural and electronic properties of Mo and W dichalcogenide nanotubes have been compared at different wall compositions, chiralities and diameters using the same calculation scheme. Different types of mixed nanotubes are considered – with S or Se atoms on the outer (inner) shell of the nanotube. It was found that nanotubes Se(out)WS(in) with average diameter (Davr) greater than ≈40 {\AA} have the negative strain energy. Our calculations show that the band gap is direct for zigzag MS2 and S(out)MSe(in) nanotubes (M = Mo, W) but it becomes indirect in armchair nanotubes. For the MSe2 and Se(out)MS(in) nanotubes of both chiralities, the band gap is mostly direct, except the armchair tubes with Davr < 18 {\AA} and zigzag tubes with Davr in interval from 18 to 26 {\AA} where it is indirect.",
keywords = "Dichalcogenide bulk crystals, Dichalcogenide monolayers, Electronic band structure, HSE06 exchange-correlation functional, Janus MoSSe and WSSe nanotubes, Strain energy",
author = "Evarestov, {R. A.} and A.V. Kovalenko and Bandura, {A. V.}",
year = "2020",
month = "1",
doi = "10.1016/j.physe.2019.113681",
language = "English",
volume = "115",
journal = "Physica E: Low-Dimensional Systems and Nanostructures",
issn = "1386-9477",
publisher = "Elsevier",

}

First-principles study on stability, structural and electronic properties of monolayers and nanotubes based on pure Mo(W)S(Se)2 and mixed (Janus) Mo(W)SSe dichalcogenides. / Evarestov, R. A.; Kovalenko, A.V.; Bandura, A. V.

В: Physica E: Low-Dimensional Systems and Nanostructures, Том 115, 113681, 01.2020.

Результат исследований: Научные публикации в периодических изданияхстатья

TY - JOUR

T1 - First-principles study on stability, structural and electronic properties of monolayers and nanotubes based on pure Mo(W)S(Se)2 and mixed (Janus) Mo(W)SSe dichalcogenides

AU - Evarestov, R. A.

AU - Kovalenko, A.V.

AU - Bandura, A. V.

PY - 2020/1

Y1 - 2020/1

N2 - Hybrid density functional theory calculations are performed for the first time to compare the stability, structural and electronic properties of monolayers and single-wall nanotubes based on pure Mo(W)S(Se)2 and mixed (Janus) Mo(W)SSe dichalcogenides. The stability, structural and electronic properties of Mo and W dichalcogenide nanotubes have been compared at different wall compositions, chiralities and diameters using the same calculation scheme. Different types of mixed nanotubes are considered – with S or Se atoms on the outer (inner) shell of the nanotube. It was found that nanotubes Se(out)WS(in) with average diameter (Davr) greater than ≈40 Å have the negative strain energy. Our calculations show that the band gap is direct for zigzag MS2 and S(out)MSe(in) nanotubes (M = Mo, W) but it becomes indirect in armchair nanotubes. For the MSe2 and Se(out)MS(in) nanotubes of both chiralities, the band gap is mostly direct, except the armchair tubes with Davr < 18 Å and zigzag tubes with Davr in interval from 18 to 26 Å where it is indirect.

AB - Hybrid density functional theory calculations are performed for the first time to compare the stability, structural and electronic properties of monolayers and single-wall nanotubes based on pure Mo(W)S(Se)2 and mixed (Janus) Mo(W)SSe dichalcogenides. The stability, structural and electronic properties of Mo and W dichalcogenide nanotubes have been compared at different wall compositions, chiralities and diameters using the same calculation scheme. Different types of mixed nanotubes are considered – with S or Se atoms on the outer (inner) shell of the nanotube. It was found that nanotubes Se(out)WS(in) with average diameter (Davr) greater than ≈40 Å have the negative strain energy. Our calculations show that the band gap is direct for zigzag MS2 and S(out)MSe(in) nanotubes (M = Mo, W) but it becomes indirect in armchair nanotubes. For the MSe2 and Se(out)MS(in) nanotubes of both chiralities, the band gap is mostly direct, except the armchair tubes with Davr < 18 Å and zigzag tubes with Davr in interval from 18 to 26 Å where it is indirect.

KW - Dichalcogenide bulk crystals

KW - Dichalcogenide monolayers

KW - Electronic band structure

KW - HSE06 exchange-correlation functional

KW - Janus MoSSe and WSSe nanotubes

KW - Strain energy

UR - http://www.scopus.com/inward/record.url?scp=85070500395&partnerID=8YFLogxK

U2 - 10.1016/j.physe.2019.113681

DO - 10.1016/j.physe.2019.113681

M3 - Article

AN - SCOPUS:85070500395

VL - 115

JO - Physica E: Low-Dimensional Systems and Nanostructures

JF - Physica E: Low-Dimensional Systems and Nanostructures

SN - 1386-9477

M1 - 113681

ER -