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中国物理学会期刊

3C-SiC(001)-(2×1)表面原子与电子结构研究

CSTR: 32037.14.aps.58.7821

First-principles study on 3C-SiC(001)-(2×1)surface atomic structure and electronic structure

CSTR: 32037.14.aps.58.7821
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  • 采用广义梯度近似的密度泛函理论方法计算了3C-SiC(001)-(2×1)表面的原子及电子结构.计算结果表明,3C-SiC(001)-(2×1)表面为非对称性的Si二聚体模型,其二聚体的Si原子间键长为0.232 nm.电子结构的计算结果表明,在费米能级处有明显的态密度,因此3C-SiC(001)-(2×1)表面呈金属性.在带隙附近存在四个表面态带,一个位于费米能级附近,一个位于费米能级以上5 eV处,另外两个位于费米能级以下的价带中.

     

    We calculate the atomic and electronic structure of 3C- SiC(001)-(2×1) using density functional calculations within the generalized gradient approximation. The calculated results show that the atomic structure of 3C-SiC(001)-(2×1) surface can be described by dissymmetrical Si dimmer model. The bond length of Si dimmer of 3C-SiC(001)-(2×1) surface is 0.232 nm. The calculated results of electronic structure show that a prominent density of states exists at the Fermi level, so the 3C-SiC(001)-(2×1) surface has the characteristics of metal. There are four surface state bands in the gap, one of which is located near the Fermi level, another at 5 eV above Fermi level, and the others in the valence bands below Fermi level.

     

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