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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Бібліографічні деталі
Дата:2018
Автори: 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.
Формат: Стаття
Мова:English
Опубліковано: НТК «Інститут монокристалів» НАН України 2018
Назва видання:Functional Materials
Теми:
Modeling and simulation
Онлайн доступ:http://dspace.nbuv.gov.ua/handle/123456789/157143
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Назва журналу:Digital Library of Periodicals of National Academy of Sciences of Ukraine
Цитувати: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
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spelling irk-123456789-1571432019-06-20T01:25:48Z 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 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. 2018 Article 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 http://dspace.nbuv.gov.ua/handle/123456789/157143 en Functional Materials НТК «Інститут монокристалів» НАН України
institution Digital Library of Periodicals of National Academy of Sciences of Ukraine
collection DSpace DC
language English
topic Modeling and simulation
Modeling and simulation
spellingShingle Modeling and simulation
Modeling and simulation
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.
Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
Functional Materials
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.
format Article
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.
author_sort Zhikol, O.A.
title Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
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
publisher НТК «Інститут монокристалів» НАН України
publishDate 2018
topic_facet Modeling and simulation
url http://dspace.nbuv.gov.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.
series Functional Materials
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first_indexed 2023-05-20T17:51:02Z
last_indexed 2023-05-20T17:51:02Z
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