Eco-friendly inorganic halide perovskite materials with numerous structural configurations and compositions are now in the leading place of researcher’s attention for outstanding photovoltaic and optoelectronic performance. In the present approach, density functional theory calculations have been performed to explore the structural, mechanical, electronic, and optical properties of perovskite-type CsGeCl₃ under various hydrostatic pressures, up to 10 GPa. The result shows that the optical absorption and conductivity are directed toward the low-energy region (red shift) remarkably with increasing pressure. The analysis of mechanical properties certifies that CsGeCl₃ has ductile entity and the ductile manner has increasing affinity with applied pressure. The decreasing affinity of the bandgap is also perceived with applied pressure, which notifies that the performance of the optoelectronic device can be tuned and developed under pressure.

中文翻译：

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在压力下增强环境友好型CsGeCl3的延展性和光电性能

具有出色的光伏和光电性能的具有众多结构构造和组成的环保型无机卤化物钙钛矿材料现已成为研究人员关注的焦点。在本方法中，已经进行了密度泛函理论计算，以探索在高达10 GPa的各种静水压力下钙钛矿型CsGeCl ₃的结构，机械，电子和光学性质。结果表明，随着压力的增加，光吸收和电导率显着地指向低能区（红移）。力学性能分析证明CsGeCl ₃具有延展性，延展性与施加压力的亲和力增加。带隙的亲和力下降也可以在施加压力的情况下感知到，这表明可以在压力下调节和发展光电器件的性能。