Structural stability and electronic properties of SiC nanocones: First-principles calculations and symmetry considerations
Structural stability and electronic properties of SiC nanocones: First-principles calculations and symmetry considerations
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DOI：
10.1063/1.3567535
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发表时间：
2011-03
影响因子：
4
通讯作者：
G. Alfieri;T. Kimoto
中科院分区：
文献类型：
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作者：
G. Alfieri;T. Kimoto
通过从头计算研究了碳化硅纳米锥 (SiCNC) 的结构和电子特性，作为向错角、电场强度和方向的函数。声子分析表明，只有三个向错角的SiCNC是允许的，其中只有一个SiCNC的带隙受到横向电场的影响。还从群体理论的角度对这些发现进行了解释。
The structural and electronic properties of SiC nanocones (SiCNCs), as a function of the disclination angle and electric field intensity and orientation, are investigated by means of ab initio calculations. Phonon analysis revealed that SiCNCs with only three disclination angles are allowed and, among these, the band gap of only one SiCNC is affected by a transverse electric field. An interpretation of these findings, from a group theoretical point of view, is also given.