Electronic and Optical Properties of Silicon Carbide Nanotubes and Nanoparticles Studied by Density Functional Theory Calculations: Effect of Doping and Environment

Silicon carbide (SiC) is a bioinert wide band gap material that can be routinely p-type or n-type doped making a promising candidate both for high-power high-temperature electronics and biological applications. The tubular form of SiC has not yet been prepared routinely, but, according to first principles calculations, it has a great promise in many applications including hydrogen storage, non-linear optics and gas sensors. SiC nanoparticles can be fabricated by several ways where researchers achieved to fabricate such sizes that are comparable with those of biological molecules. SiC nanoparticles is of high importance toward the realization of in vivo luminescent biomarkers. In these applications the electronic and optical properties of SiC nanostructures may change drastically in the working environment, however, very little is known from experiments about the miscroscopic origin of these processes. Ab initio calculations can greatly contribute to understanding the effect of impurities and ligands on the electronic and optical properties of SiC nanostructures which may accelerate the developments in the hot field of ultrasensitive gas sensors and bioimaging.