Quantum confinement effects on electronic properties of hydrogenated 3CSiC nanowires
In this work, the effect of the morphology on the electronic band structure and density of states of hydrogenated silicon carbide nanowires is studied by using a semiempirical sp3s* tight-binding (TB) approach applied to the supercell model, where the Si- and C-dangling bonds are passivated by hydrogen atoms. The TB results are compared with those of ab-initio density functional theory within the local density approximation, showing that this method gives systematically larger energy gaps than the TB one. As expected, hydrogen saturation induces a broadening of the band gap energy due to quantum confinement effect.
nanowires silicon carbide tight-binding density functional theory