Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 133, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3464482
Keywords
absorption; colloidal crystals; density functional theory; energy gap; nanoparticles; optical constants; silicon compounds; ultraviolet spectra
Funding
- Hungarian OTKA [K-67886]
- NIIF Supercomputer Center [1090]
- Hungarian Academy of Sciences
- GE Lighting Hungary
- MTA-DFG [194]
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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. [doi: 10.1063/1.3464482]
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