In this paper, some structural, electronic, and optical properties of c-Si₁₂ silicon allotrope was investigated based on the density functional theory approach. The results were compared to some of silicon allotropes. The structural results show that both the optimal cubic lattice constant and Si–Si bond length in the c-Si₁₂ structure are larger than the diamond-Si one, although the bulk modulus for the c-Si₁₂ structure is smaller than the diamond-Si and other Si allotrope structures. The electronic results indicate that c-Si₁₂ structure is a semiconductor with an indirect band gap having an energy distance about 0.187 eV between its indirect and direct band gaps. In the optical properties section, the dielectric function, energy loss function, refractive index, and reflectivity of the c-Si₁₂ structure were investigated and compared to the experimental data for the diamond silicon allotrope. Our results indicate that in the visible range, the optical absorption of the c-Si₁₂ structure is larger than the diamond-Si which implies the promising optical properties of the c-Si₁₂ structure and its advantage with respect to the diamond-Si one.

本文基于密度泛函理论方法研究了c-Si ₁₂硅同素异形体的结构，电子和光学性质。将结果与一些硅同素异形体进行了比较。结构结果表明，尽管c-Si ₁₂结构的体积模量小于c-Si ₁₂结构的最佳立方晶格常数和Si-Si键长，但c-Si ₁₂结构中的立方晶格常数和Si-Si键长均大于金刚石-Si。Si和其他Si同素异形体结构。电子结果表明，c-Si ₁₂结构是具有间接带隙的半导体，其间接带隙与直接带隙之间的能量距离约为0.187 eV。在光学特性部分，研究了c-Si ₁₂结构的介电函数，能量损耗函数，折射率和反射率，并将其与金刚石硅同素异形体的实验数据进行了比较。我们的结果表明，在可见光范围内，c-Si ₁₂结构的光吸收大于金刚石-Si，这暗示了c-Si ₁₂结构的有前途的光学性能及其相对于金刚石-Si的优势。 。