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

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.