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首页> 外文期刊>Japanese journal of applied physics >First Principles Calculations of Linear and Second-Order Optical Responses in Rhombohedrally Distorted Perovskite Ternary Halides, CsGeX_3 (X = Cl, Br, and I)
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First Principles Calculations of Linear and Second-Order Optical Responses in Rhombohedrally Distorted Perovskite Ternary Halides, CsGeX_3 (X = Cl, Br, and I)

机译：菱形扭曲钙钛矿三元卤化物CsGeX_3（X = Cl，Br和I）中线性和二阶光学响应的​​第一性原理计算

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摘要

Systematic studies based on first-principles calculations of second-order optical susceptibilities as well as the dielectric function of CsGeX_3 (X = Cl, Br, and I; CGX) are presented. The relationship between structural properties and optoelectronic responses are examined. The structural factors △_α, and d_(Ge) d_x are proposed to describe the degree of distortion from an ideal perovskite structure. △_α and d_(Ge) increase when hatide anions are changed from Cl to I; while halide anion displacement, d_x, decreases. The structural distortion effect on these rhombohedral CGX crystals is analyzed by first-principles calculations. The dielectric function and the second harmonic generation (SHG) response coefficient also increase with increasing △_α and d_(Ge). The direct band gaps (E_g) of CsGeX_3 all occur at the R-point, △E_r. The experimental band gaps of CGX crystals become smaller, i.e., E_G~(CGC) (= 3.67eV) > E_G~(CGB) (= 2.32eV) > E_G~(CGI) (= 1.53eV), as Aa and d_(Ge) increase, i.e.,E_(Ge)~(CGC) < d_(Ge)~(CGB) < d_(Ge)~(CGI). Partial density of states (PDOS) analysis revealed that the valence band maximum (VBM) and conduction band minimum (CBM) are mainly contributed by the p-orbitals of germanium. The calculated magnitudes of x_(ljk)~(2) are close to some reported experimental values near the band gap.
机译：提出了基于二阶光学磁化率的第一性原理计算以及CsGeX_3（X = Cl，Br和I; CGX）介电函数的系统研究。检查了结构特性与光电响应之间的关系。提出了结构因子△_α和d_（Ge）d_x，以描述理想钙钛矿结构的变形程度。当负离子从Cl变为I时，△_α和d_（Ge）增大；而卤化物阴离子位移d_x减小。通过第一性原理计算分析了这些菱形CGX晶体的结构变形效应。介电函数和二次谐波产生（SHG）响应系数也随着△_α和d_（Ge）的增加而增加。 CsGeX_3的直接带隙（E_g）都出现在R点△E_r。 CGX晶体的实验带隙变小，即E_G〜（CGC）（= 3.67eV）> E_G〜（CGB）（= 2.32eV）> E_G〜（CGI）（= 1.53eV），为Aa和d_（ Ge）增加，即E_（Ge）〜（CGC）

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  • 来源
    《Japanese journal of applied physics》 |2009年第11期|112402.1-112402.9|共9页
  • 作者

    Li-Chuan Tang; Yia-Chung Chang; Jung-Yau Huang; Ming-Hsien Lee; Chen-Shiung Chang;

  • 作者单位

    Department of Photonics and Institute of Electro-Optical Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan, R.O.C.;

    Department of Photonics and Institute of Electro-Optical Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan, R.O.C. Research Center for Applied Science, Academia Sinica, Taipei 11529, Taiwan, R.O.C.;

    Department of Photonics and Institute of Electro-Optical Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan, R.O.C.;

    Department of Physics, Tamkang University, Taipei 25137, Taiwan, R.O.C.;

    Department of Photonics and Institute of Electro-Optical Engineering, National Chiao Tung University, Hsinchu 30010, Taiwan, R.O.C.;

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