Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes

Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes

We studied electronic properties of the ground and lowest excited states of SiC defective nanoclusters falling into 3C, 2H and 4H polymorphic types. The standard time-dependent DFT method was used along with the economical model-core-potential approximation. Basing on our earlier works, we performed...

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Published in:Functional Materials
Date:2018
Main Authors: Zhikol, O.A., Luzanov, A.V., Omelchenko, I.V., Pushkarchuk, A.L., Pushkarchuk, V.A., Nizovstev, A.P., Kilin, S.Ya., Bezyazychnaya, T.V., Kuten', S.A.
Format: Article
Language:English
Published: НТК «Інститут монокристалів» НАН України 2018
Subjects:
Modeling and simulation
Online Access:https://nasplib.isofts.kiev.ua/handle/123456789/157143
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Journal Title:Digital Library of Periodicals of National Academy of Sciences of Ukraine
Cite this:Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes / O.A. Zhikol, A.V. Luzanov, I.V. Omelchenko, A.L. Pushkarchuk, V.A. Pushkarchuk, A.P. Nizovstev, S.Ya. Kilin, T.V. Bezyazychnaya, S.A. Kuten' // Functional Materials. — 2018. — Т. 25, № 2. — С. 337-341. — Бібліогр.: 29 назв. — англ.

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Digital Library of Periodicals of National Academy of Sciences of Ukraine
id nasplib_isofts_kiev_ua-123456789-157143
record_format dspace
spelling Zhikol, O.A.
Luzanov, A.V.
Omelchenko, I.V.
Pushkarchuk, A.L.
Pushkarchuk, V.A.
Nizovstev, A.P.
Kilin, S.Ya.
Bezyazychnaya, T.V.
Kuten', S.A.
2019-06-19T16:21:47Z
2019-06-19T16:21:47Z
2018
Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes / O.A. Zhikol, A.V. Luzanov, I.V. Omelchenko, A.L. Pushkarchuk, V.A. Pushkarchuk, A.P. Nizovstev, S.Ya. Kilin, T.V. Bezyazychnaya, S.A. Kuten' // Functional Materials. — 2018. — Т. 25, № 2. — С. 337-341. — Бібліогр.: 29 назв. — англ.
1027-5495
DOI:https://doi.org/10.15407/fm25.02.337
https://nasplib.isofts.kiev.ua/handle/123456789/157143
We studied electronic properties of the ground and lowest excited states of SiC defective nanoclusters falling into 3C, 2H and 4H polymorphic types. The standard time-dependent DFT method was used along with the economical model-core-potential approximation. Basing on our earlier works, we performed the corresponding excited state structural analysis and show for the lowest triplet-triplet ransition a significant effect of excitation localization in the defect vicinity.
en
НТК «Інститут монокристалів» НАН України
Functional Materials
Modeling and simulation
Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
Article
published earlier
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
title Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
spellingShingle Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
Zhikol, O.A.
Luzanov, A.V.
Omelchenko, I.V.
Pushkarchuk, A.L.
Pushkarchuk, V.A.
Nizovstev, A.P.
Kilin, S.Ya.
Bezyazychnaya, T.V.
Kuten', S.A.
Modeling and simulation
title_short Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
title_full Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
title_fullStr Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
title_full_unstemmed Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
title_sort use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various sic polytypes
author Zhikol, O.A.
Luzanov, A.V.
Omelchenko, I.V.
Pushkarchuk, A.L.
Pushkarchuk, V.A.
Nizovstev, A.P.
Kilin, S.Ya.
Bezyazychnaya, T.V.
Kuten', S.A.
author_facet Zhikol, O.A.
Luzanov, A.V.
Omelchenko, I.V.
Pushkarchuk, A.L.
Pushkarchuk, V.A.
Nizovstev, A.P.
Kilin, S.Ya.
Bezyazychnaya, T.V.
Kuten', S.A.
topic Modeling and simulation
topic_facet Modeling and simulation
publishDate 2018
language English
container_title Functional Materials
publisher НТК «Інститут монокристалів» НАН України
format Article
description We studied electronic properties of the ground and lowest excited states of SiC defective nanoclusters falling into 3C, 2H and 4H polymorphic types. The standard time-dependent DFT method was used along with the economical model-core-potential approximation. Basing on our earlier works, we performed the corresponding excited state structural analysis and show for the lowest triplet-triplet ransition a significant effect of excitation localization in the defect vicinity.
issn 1027-5495
url https://nasplib.isofts.kiev.ua/handle/123456789/157143
citation_txt Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes / O.A. Zhikol, A.V. Luzanov, I.V. Omelchenko, A.L. Pushkarchuk, V.A. Pushkarchuk, A.P. Nizovstev, S.Ya. Kilin, T.V. Bezyazychnaya, S.A. Kuten' // Functional Materials. — 2018. — Т. 25, № 2. — С. 337-341. — Бібліогр.: 29 назв. — англ.
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first_indexed 2025-12-07T16:33:39Z
last_indexed 2025-12-07T16:33:39Z
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