Time-Dependent Density Functional Calculations on Hydrogenated Silicon Carbide Nanocrystals

Abstract:

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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.

Info:

Periodical:

Materials Science Forum (Volumes 679-680)

Edited by:

Edouard V. Monakhov, Tamás Hornos and Bengt. G. Svensson

Pages:

516-519

DOI:

10.4028/www.scientific.net/MSF.679-680.516

Citation:

M. Vörös et al., "Time-Dependent Density Functional Calculations on Hydrogenated Silicon Carbide Nanocrystals", Materials Science Forum, Vols. 679-680, pp. 516-519, 2011

Online since:

March 2011

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Price:

$35.00

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