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

摘要

The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiC NCs) have been determined by first principles calculations. We show that the reconstructed surface can significantly change not just the onset of absorption but the shape of the spectrum at higher energies. We compare our results with two recent experiments on ultrasmall SiC NCs.