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首页> 外文期刊>Journal of Materials Chemistry, C. materials for optical and electronic devices >Origin of anisotropy of the near band gap absorption in Tl4HgBr6 single crystals
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Origin of anisotropy of the near band gap absorption in Tl4HgBr6 single crystals

机译：Tl4HgBr6单晶中近带隙吸收的各向异性起源

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摘要

The origin of optical absorption anisotropy in the Tl4HgBr6 single crystals was studied using the first principles density functional calculations with different exchange correlation potentials. The results of the performed benchmark calculations include the structural, electronic, and optical properties of Tl4HgBrs. To the best of the authors' knowledge, these results are reported for the first time. It was shown that TUHgBr6 has a direct band gap of about 1.8 eV. All obtained data were compared to the corresponding experimental data; peculiar features of the polarized experimental absorption spectra were explained. It was shown that varying properties of the Hg-Br chemical bonds along different directions in the crystal lattice are in charge of the optical anisotropy, which is clearly revealed in the experimental spectra. The first estimations of the direct band gap value, refractive index and optical birefringence are given in this paper.
机译：使用具有不同交换相关势的第一原理密度泛函计算研究了Tl4HgBr6单晶中光吸收各向异性的起源。进行的基准计算的结果包括Tl4HgBrs的结构，电子和光学性质。据作者所知，这些结果是首次报道。结果表明，TUHgBr6的直接带隙约为1.8 eV。将所有获得的数据与相应的实验数据进行比较;解释了极化实验吸收光谱的特殊特征。结果表明，沿晶格中不同方向的Hg-Br化学键的不同性质负责光学各向异性，这在实验光谱中清楚地显示出来。本文给出了直接带隙值，折射率和光学双折射的初步估计。

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