Theoretical study of the electronic band gap in β-SiC nanowires

The structure and electronic properties of beta-SiC nanowires in the directions of growth [111] and [001] are carried out by means of density functional theory (DFT) based on the generalized gradient approximation (GGA). The dangling bonds of the surface atoms in the quantum wires are passivated using hydrogen atoms. The calculations show that both nanowires exhibit a direct energy band gap at center of Brillouin zone. The electronic band structure and band gaps show a significant dependence on the diameter, orientation and surface passivation.