Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
Vernadsky National Library of Ukraine
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
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| Creator |
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. |
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| Subject |
Modeling and simulation
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| 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.
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| Date |
2019-06-19T16:21:47Z
2019-06-19T16:21:47Z 2018 |
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| Type |
Article
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| Identifier |
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 |
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| Language |
en
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| Relation |
Functional Materials
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| Publisher |
НТК «Інститут монокристалів» НАН України
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