Acta Phys. -Chim. Sin. ›› 2013, Vol. 29 ›› Issue (05): 929-936.doi: 10.3866/PKU.WHXB201303044

• THEORETICAL AND COMPUTATIONAL CHEMISTRY • Previous Articles     Next Articles

Structural, Elastic, Electronic and Optical Properties of Zinc-Blende MTe (M=Zn/Mg)

GUO Lei1, HU Ge1, FENG Wen-Jiang2, ZHANG Sheng-Tao1   

  1. 1 School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044, P. R. China;
    2 College of Physics Science and Technology, Shenyang Normal University, Shenyang 110034, P. R. China
  • Received:2012-12-20 Revised:2013-03-04 Published:2013-04-24
  • Supported by:

    The project was supported by the Fundamental Research Funds of the Central Universities, China (CDJZR11 220003).

Abstract:

The structural, elastic, electronic, and optical properties of zinc-blende MTe (M=Zn/Mg) compounds were studied. The ultrasoft pseudopotential plane wave (PP-PW) method, based on density functional theory (DFT) within generalized gradient approximation (GGA), was used. Hybrid density functionals were applied to correct band gaps. Cubic ZnTe and MgTe are both direct band gap semiconductors, and calculated lattice parameters, elastic constants, and bulk moduli agree with previous results. Debye temperatures deduced from elastic constants for ZnTe and MgTe are 758 and 585 K, respectively. The dielectric function, refraction index, reflectivity and energy loss spectra were obtained and analyzed based on electronic band structures and densities of states.

Key words: ZnTe, MgTe, First-principles calculation, Electronic structure, Elastic constant, Optical property

MSC2000: 

  • O641