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

• Main Authors: Wang, Zhenhai, Zhao, Mingwen, He, Tao, Zhang, Hongyu, Zhang, Xuejuan, Xi, Zexiao, Yan, Shishen, Liu, Xiangdong, Xia, Yueyuan
• Format: Journal Article
• Language: English
• Published: 16-04-2009
• Subjects: Physics - Materials Science
• DOI: 10.48550/arxiv.0904.2421

The energetic stability and electronic properties of hydrogenated silicon
carbide nanowires (SiCNWs) with zinc blende (3C) and wurtzite (2H) structures
are investigated using first-principles calculations within density functional
theory and generalized gradient approximation. The [111]-orientated 3C-SiCNWs
are energetically more stable than other kinds of NWs with similar size. All
the 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 be
kept for the 3C-SiCNWs orientating along [111] direction with diameters up to
2.8 nm. The superior stability and electronic structures of the
[111]-orientated 3C-SiCNWs are in good agreement with the experimental results.