Time-dependent density functional calculations on hydrogenated silicon carbide nanocrystals

Márton Vörös, Péter Deák, Thomas Frauenheim, Adam Gali

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

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.

Original languageEnglish
Title of host publicationSilicon Carbide and Related Materials 2010
Pages516-519
Number of pages4
DOIs
Publication statusPublished - Apr 28 2011
Event8th European Conference on Silicon Carbide and Related Materials, ECSCRM 2010 - Oslo, Norway
Duration: Aug 29 2010Sep 2 2010

Publication series

NameMaterials Science Forum
Volume679-680
ISSN (Print)0255-5476

Other

Other8th European Conference on Silicon Carbide and Related Materials, ECSCRM 2010
CountryNorway
CityOslo
Period8/29/109/2/10

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Keywords

  • Density functional theory
  • Nanocrystals
  • Optical properties
  • Silicon carbide

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Vörös, M., Deák, P., Frauenheim, T., & Gali, A. (2011). Time-dependent density functional calculations on hydrogenated silicon carbide nanocrystals. In Silicon Carbide and Related Materials 2010 (pp. 516-519). (Materials Science Forum; Vol. 679-680). https://doi.org/10.4028/www.scientific.net/MSF.679-680.516