Computational Engineering of the Stability and Optical Gaps of SiC Quantum Dots

We have carried out an ab initio computational study of SiC nanoparticles with diameters between 1 and 3 nm. Our calculations show that surface composition and termination play a dominant role in determining the optical gaps and thermodynamic stability of these nanoparticles. In particular, we find that the optical gap of cubic SiC dots can be engineered as a function of their size and surface composition to obtain absorption and emission from the UV to the green. Our results suggest that SiC nanoparticles may be used to build new materials for semiconductor-based UV light sources.