物理化学学报 >> 2013, Vol. 29 >> Issue (05): 929-936.doi: 10.3866/PKU.WHXB201303044

理论与计算化学 上一篇    下一篇

闪锌矿MTe (M=Zn/Mg)的几何结构、弹性性质、电子结构和光学性质

郭雷1, 胡舸1, 封文江2, 张胜涛1   

  1. 1 重庆大学化学化工学院, 重庆 400044;
    2 沈阳师范大学物理科学与技术学院, 沈阳 110034
  • 收稿日期:2012-12-20 修回日期:2013-03-04 发布日期:2013-04-24
  • 通讯作者: 胡舸 E-mail:cqhuge@163.com
  • 基金资助:

    中央高校基本科研基金(CDJZR11 220003)资助项目

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).

摘要:

采用基于密度泛函理论(DFT)框架下广义梯度近似(GGA)平面波超软赝势(PP-PW)方法, 计算了闪锌矿型MTe (M=Zn/Mg)的几何结构、弹性性质、电子结构和光学性质. 同时采用杂化密度泛函调准了带隙. 结果表明, 立方相ZnTe和MgTe均为直接带隙半导体材料. 所得晶格参数、弹性常数及体模量与实验数据基本吻合. 由弹性常数推导出ZnTe、MgTe的德拜温度分别为758、585 K. 研究了MTe的复介电函数、折射率、反射率和能量损失系数等光学性质, 并基于电子能带结构和态密度对光学性质进行了解释.

关键词: 碲化锌, 碲化镁, 第一性原理计算, 电子结构, 弹性常数, 光学性质

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