Density functional calculations on silicon carbide nanostructures

Silicon carbide (SiC) nanomaterials are promising for wide applications such as light-emitting diodes, bioimaging, hydrogen storage, and gas sensors, etc. Here we summarize density function theory (DFT) methodologies used in simulating SiC nanostructures and theoretical research progress on three types of SiC nanomaterials: SiC clusters/nanocrystals, SiC nanowires (SiCNWs), and SiC nanotubes (SiCNTs). Geometrical structures, electronic structures, optical properties as well as their applications of these SiC nanomaterials are discussed in detail on the basis of theoretical calculation results.