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Quasiparticle effects on the linear and nonlinear susceptibility of ZnGeP2

机译：Quasiparticle对ZnGep2的线性和非线性易感性的影响

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The semiconductor zinc germanium diphosphide (ZnGeP2) has wide applications in the infrared nonlinear optics (NLO) due to its high nonlinear optical coefficient, wide infrared transparency range and high thermal conductivity. Absorptions near the pump or generation wavelength limit the effectiveness of this materials, with their complicated microscopic origins remaining largely elusive. Most research on the absorption mechanism of ZnGeP2 focused on the defect effect, while the quasi-particle effect and exciton effect are significant as well. We herein carried out the ab initio studies of the electronic band structure and optical properties of ZnGeP2 crystal. The quasiparticle and excitonic effects were examined by comparing the results of PBE, GW approximation and Bethe-Salpeter equation. Quasiparticle effect was found to widen the quasi-direct band gap and increases the valence and conduction band dispersions, which mainly blue-shifts the imaginary part of the dielectric function. The increased band gap also leads to a broadened lineshape in the second order susceptibility. The excitonic effects significantly enhance the peak intensity in the long wave regime of the dielectric function and red-shift the peaks in the high energy regime, leading to the greatly improved agreement with experiment. Our results provided a microscopic guidance for improving ZnGeP2's optical performance.
机译：由于其高的非线性光学系数，宽的红外透明度范围和高导热率，半导体锌二磷（ZnGEP2）在红外非线性光学（NLO）中具有广泛的应用。在泵或发电波长附近的吸收限制了这种材料的有效性，其复杂的显微镜起源在很大程度上难以捉摸。大多数关于ZnGE2的吸收机制的研究重点是缺陷效应，而准粒子效应和激子效应也是显着的。我们在本文中进行了ZnGep2晶体的电子带结构和光学性质的AB初始研究。通过比较PBE，GW近似和贝特 - Salpeter方程的结果来检查Quasiparticle和激动效应。发现Quasiparticle效果加宽了准直带隙，并增加了化合价和导带分散体，其主要是蓝移位介质功能的虚部。增加的带隙也导致二阶易感性的宽度扩阔。兴奋效果显着提高了介质函数的长波制度中的峰值强度，并在高能量方案中的峰值达到峰值，导致与实验的大大改进的协议。我们的结果提供了一种用于改善Zngep2的光学性能的显微引导。

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    《RSC Advances》 |2019年第61期|共9页
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  • 正文语种 eng
  • 中图分类 化学;
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