Time-Dependent Density Functional Calculations on Hydrogenated Silicon Carbide Nanocrystals
The electronic structure and absorption spectrum of hydrogenated silicon carbide nanocrystals (SiC NC) 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.
Edouard V. Monakhov, Tamás Hornos and Bengt. G. Svensson
M. Vörös et al., "Time-Dependent Density Functional Calculations on Hydrogenated Silicon Carbide Nanocrystals", Materials Science Forum, Vols. 679-680, pp. 516-519, 2011