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Time-Dependent Density Functional Calculations on Hydrogenated Silicon Carbide Nanocrystals

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Abstract:

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.

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Silicon Carbide and Related Materials 2010 View Preview

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Periodical:

Materials Science Forum (Volumes 679-680)

Pages:

516-519

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.679-680.516

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Online since:

March 2011

Authors:

Marton Vörös, Peter Deák, Thomas Frauenheim, Adam Gali

Keywords:

Density Function Theory (DFT), Nanocrystal, Optical Property, Silicon Carbide (SiC)

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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