Quantum confinement effects on electronic properties of hydrogenated 3C-SiC 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 Sp(3)S* 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. (C) 2008 Elsevier Ltd. All rights reserved.