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періодичних видань НАН України
Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
Репозиторій DSpace/Manakin
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Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes
Тема:
Modeling and simulation
Інший ID:
DOI:https://doi.org/10.15407/fm25.02.337
Посилання:
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.
Дата:
2018
Переглядів:
726
Завантажень:
418
Анотація:
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.
