The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations

摘要

The electronic structure and absorption spectrum of hydrogenated siliconcarbide nanocrystals (SiCNC) have been determined by first principlescalculations. We show that the reconstructed surface can significantly changenot just the onset of absorption, but the \emph{shape} of the spectrum athigher energies. We found that the absorption treshold of the reconstructedSiCNs cannot be accurately predicted from traditional density functional theorycalculations.