Abstract
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 different oxygen adsorbates of the surface. We have found that negatively charged Si-O−, Si-COO− defects dramatically lower the optical gap of SiC NPs. Our findings can help interpret recent controversary experiments on colloidal SiC NPs.
Published Version
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