Electronic Band Structure of Cubic Silicon Carbide Nanowires
In this work, the effects of the diameter and morphology on the electronic band structure of hydrogenated cubic silicon carbide (b-SiC) nanowires is studied by using a semiempirical sp3s* tight-binding (TB) approach applied to the supercell model, where the Si- and C-dangling bonds on the surface are passivated by hydrogen atoms. Moreover, TB results (for the bulk) are compared with density functional calculations in the local density approximation. The results show that though surface morphology modifies the band gap, the change is more systematic with the thickness variation. As expected, hydrogen saturation induces a broadening of the band gap energy because of the quantum confinement effect.
Akira Suzuki, Hajime Okumura, Tsunenobu Kimoto, Takashi Fuyuki, Kenji Fukuda and Shin-ichi Nishizawa
A. Miranda et al., "Electronic Band Structure of Cubic Silicon Carbide Nanowires", Materials Science Forum, Vols. 600-603, pp. 575-578, 2009