|Title:||Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes|
|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.
|Keywords:||публикации ученых;nanoparticles;carborundum polytypes;density functional theory;TDDFT;model core potentials;excited state localization|
|Publisher:||Institute for Single Crystal|
|Citation:||Use of density functional theory for modeling optical properties of vacancy defects in nanoclusters of various SiC polytypes / O. A. Zhikol and other // Functional Materials. – 2018. – №25(2). – P. 337 – 341. – DOI: 10.15407/fm25.02.337.|
|Abstract:||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 transition a significant effect of excitation localization in the defect vicinity.|
|Appears in Collections:||Публикации в зарубежных изданиях|
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