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C2-Si:一种新型单斜相硅的同素异形体

C2-Si: a Novel Silicon Allotrope in Monoclinic Phase

  • 摘要: 基于密度泛函理论,本文提出了一种新的硅同素异形体( begindocument C enddocument2-Si). 根据弹性常数和声子谱研究了 begindocument C enddocument2-Si的力学稳定性和动力学稳定性. 根据体积模量与剪切模量的比值,表明了 begindocument C enddocument2-Si在环境压力下具有延展性;与Si begindocument _64 enddocument、Si begindocument _96 enddocument、I4/ begindocument mmm enddocument和 begindocument h enddocument-Si begindocument _6 enddocument相比, begindocument C enddocument2-Si的脆性较小. 在Heyd-Scuseria-Ernzerhof杂化函数中, begindocument C enddocument2-Si是一种间接窄带隙半导体, begindocument C enddocument2-Si的带隙仅为0.716 eV,约为c-Si的三分之二. 通过 begindocument C enddocument2-Si的杨氏模量、剪切模量和泊松比三维空间分布中的最大值和最小值之比来表征其各向异性. 此外,通过不同晶面的杨氏模量、剪切模量和泊松比的二维图分析不同晶面的各向异性. 在十多种硅同素异形体中, begindocument C enddocument2-Si对可见光的吸收能力最强.

     

    Abstract: Based on density functional theory (DFT), a new silicon allotrope C2 -Si is proposed in this work. The mechanical stability and dynamic stability of C2 -Si are examined based on the elastic constants and phonon spectrum. According to the ratio of bulk modulus and shear modulus, C2 -Si has ductility under ambient pressure; compared with Si _64 , Si _96 , I4/mmm and h -Si _6 , C2 -Si is less brittle. Within the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional, C2 -Si is an indirect narrow band gap semiconductor, and the band gap of C2 -Si is only 0.716 eV, which is approximately two-thirds of c-Si. The ratios of the maximum and minimum values of the Young's modulus, shear modulus and Poisson's ratio in their 3D spatial distributions for C2 -Si are determined to characterize the anisotropy. In addition, the anisotropy in different crystal planes is also investigated via 2D representations of the Young's modulus, shear modulus, and Poisson's ratio. Among more than ten silicon allotropes, C2 -Si has the strongest absorption ability for visible light.

     

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