Structural and Optical Properties of Telluride Double PerovskiteCs2TeBr6 under High Pressure
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摘要: 碲基双钙钛矿材料具有光电特性良好、带隙可调、环境友好等优点，已成为一种应用潜力巨大的光吸收材料。为进一步调控碲基双钙钛矿材料的光学性能，选取了一种典型的碲基双钙钛矿Cs2TeBr6，利用金刚石对顶砧高压装置及多种原位高压测量手段，对其结构与性能的关系进行了深入研究。实验结果表明，在0～51.0 GPa压力范围内，Cs2TeBr6的晶体结构发生了从立方相（
$Fm \overline 3 m$ ）到四方相（P4/mnc）的结构相变，相变由高压下八面体[TeBr6]4−的倾斜变形所致。同时发现，高压下Cs2TeBr6的带隙随压力的升高而减小，并在14.0 GPa附近出现拐点，拐点的出现意味着结构相变开始。研究结果有助于建立Cs2TeBr6的晶体结构与光学性质之间的关系，为调控碲基钙钛矿的物性提供非常有价值的参考。Abstract: Tellurium-based double perovskites offer the advantages of exceptional photoelectric properties, adjustable band gaps, and environmental friendliness, rendering them a promising class of light-absorbing materials. To further fine-tune the relevant attributes of these double perovskites, a comprehensive investigation of the structural-property relationship was conducted using a high-pressure diamond anvil cell (DAC) within in-situ high-pressure measurements. In this study, a representative tellurium-based double perovskite, Cs2TeBr6, was carefully investigated. The experimental findings reveal a notable structural transformation within the Cs2TeBr6 crystal lattice, transitioning from a cubic phase ($Fm \overline 3 m $ ) to a tetragonal phase (P4/mnc) in the pressure range of 0−51.0 GPa, which could be attributed to the tilting of the pressure-induced octahedron$\rm {TeBr}_6^{4-} $ . Meanwhile, it is observed that the band gap of Cs2TeBr6 diminishes with increasing pressure under high pressure, exhibiting a turning point at approximately 14.0 GPa, coinciding with the onset of the structural phase transition. These findings contribute significantly to establishing the intricate correlation between the crystal structure and optical properties of Cs2TeBr6, thereby furnishing a valuable reference for precisely modulating the properties of tellurium-based perovskites.-
Key words:
- tellurium double perovskite /
- Cs2TeBr6 /
- high pressure /
- phase transformation /
- bandgap modulation
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图 1 Cs2TeBr6在常压下的晶体结构(a)及其粉末XRD数据与PDF标准卡片的对比 (b)
Figure 1. Crystal structure (a) and XRD data of Cs2TeBr6 under ambient pressure compared with PDF card (b)
图 3 Cs2TeBr6在0.7和29.9 GPa下的XRD谱Rietveld精修结果
Figure 3. Rietveld refinement XRD patterns of Cs2TeBr6 at 0.7 and 29.9 GPa
图 4 高压下Cs2TeBr6的晶格常数(a)和晶胞体积(b)随压力的变化曲线
Figure 4. High-pressure evolution of the lattice parameters (a) and cell volume (b) of Cs2TeBr6
图 5 Cs2TeBr6的高压拉曼谱(a)、拉曼位移随压力的变化(b)以及拉曼振动模式(c)
Figure 5. Raman spectra (a), Raman shift as a function of pressure (b) and Raman modes (c) of Cs2TeBr6
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