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The energetic stability and electronic properties of hydrogenated siliconcarbide nanowires (SiCNWs) with zinc blende (3C) and wurtzite (2H) structuresare investigated using first-principles calculations within density functionaltheory and generalized gradient approximation. The [111]-orientated 3C-SiCNWsare energetically more stable than other kinds of NWs with similar size. Allthe NWs have direct band gaps except the 3C-SiCNWs orientating along [112]direction. The band gaps of these NWs decrease with the increase of wire size,due to the quantum-confinement effects. The direct-band-gap features can bekept for the 3C-SiCNWs orientating along [111] direction with diameters up to2.8 nm. The superior stability and electronic structures of the[111]-orientated 3C-SiCNWs are in good agreement with the experimental results.

Orientation-dependent stability and quantum-confinement effects of silicon carbide nanowires