1301.1745 (Xue-jie Liu et al.)

Optical properties and Mechanical properties of C, Si, Ge and 3C-SiC
Materials Calculated from First Principles Theory    [PDF]

Xue-jie Liu, Liang-fang Li, Feng Lu

First-principles calculations based on Density functional theory (DFT) and Heyd, Scuseria and Ernzerhof (HSE) adopt PBE approximation-a new version of the generalized gradient approximation (GGA). It has studied lattice parameter, electronic structure, optical properties and mechanical properties of materials, including diamond-C and zinc-blende structure of Si, Ge, 3C-SiC. The result of HSE calculation is obviously superior to DFT calculation and accord well with the existing experimental values. It indicates that they are indirect bandgap materials from the figure of band structure and density of states. The bandgap which it calculated using HSE accords well with the existing experimental values except Ge. In the calculation of optical property, it shows that they correspond with the existing experimental values from the imaginary part of analytical dielectric function to the refractive index and adsorption coefficient. It demonstrates that they exists the corresponding relationship among the peak of the imaginary part of analytical dielectric function, the refractive index and adsorption coefficient. The optical property has a direct relationship with the distribution of crystal bandgap and electronic state density. From the results of mechanical properties it can know that they are brittle materials. Though the hardness and stiffness of 3C-SiC is lower than diamond, it is superior to the materials of Si, Ge as excellent semiconductor materials. In addition, the mechanical anisotropy of four materials is inconspicuous; the anisotropy of Diamond-C is very inconspicuous from anisotropic properties of Young modulus.

View original: http://arxiv.org/abs/1301.1745