The absorption of oxygenated silicon carbide nanoparticles

This file was created by the Typo3 extension sevenpack version 0.7.16 --- Timezone: CEST Creation date: 2013-05-25 Creation time: 20-48-06 --- Number of references 3 article VorosDFG2010 The absorption of oxygenated silicon carbide nanoparticles Journal of Chemical Physics 2010 8 14 133 6 We have investigated the absorption of 0.9-1.4 nm silicon carbide nanoparticles (SiC NPs) by time-dependent density functional calculations, focusing on the effect of various oxygen adsorbates of the surface. We have found that Si-O and C-O single bonds result in relatively large optical gaps in the ultraviolet region while Si=O and C=O double bonds will dramatically lower the optical gap into the visible blue and red regions, respectively. Our findings can help interpret recent experiments on colloidal SiC NPs and their utilization in biological applications. (C) 2010 American Institute of Physics. 10.1063/1.3464482 M.Vörös P.Deák Th.Frauenheim A.Gali article VorosDFG2010_2 The absorption spectrum of hydrogenated silicon carbide nanocrystals from ab initio calculations (vol 96, 051909, 2010) Applied Physics Letter 2010 2 15 96 7 10.1063/1.3356049 M.Vörös P.Deák Th.Frauenheim A.Gali article DeakAFJG2010 Accurate defect levels obtained from the HSE06 range-separated hybrid functional Phys. Rev. B 2010 81 153203 10.1103/PhysRevB.81.153203 P.Deák B.Aradi Th.Frauenheim E.Janzen A.Gali