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

Abstract

The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiCNC) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset of absorption, but the \emph{shape} of the spectrum at higher energies. We found that the absorption treshold of the reconstructed SiCNs cannot be accurately predicted from traditional density functional theory calculations.