Paper Title:
Time-Dependent Density Functional Calculations on Hydrogenated Silicon Carbide Nanocrystals
  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.

  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, P. Deák, T. Frauenheim, A. Gali, "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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