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

• Видавець: НТК «Інститут монокристалів» НАН України
• 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
• 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.

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.