A comprehensive investigation of the physical characteristics of any material provides beneficial information regarding its application viewpoint in different industries. Herein, we report the tunable mechanical and optoelectronic properties of cubic CdZrO₃ under variable pressure up to 80 GPa using density functional theory (DFT). The pressure-induced band gap engineering reveals a fantastic fact of transformation of the indirect to direct band gap with increasing pressure. The dielectric response disclosed that optical parameters dragged towards higher energy with an increase of pressure, which unveiled the potential of CdZrO₃ for optoelectronic applications. Effective change in optoelectronic is attributed to indirect to direct band gap transition. This study provides a gateway to how the optoelectronic properties of cubic CdZrO₃ could be tuned by employing external pressure.

对任何材料的物理特性的全面研究可提供有关其在不同行业中的应用观点的有益信息。本文中，我们使用密度泛函理论（DFT）报告了在高达80 GPa的可变压力下立方CdZrO ₃的可调机械和光电性质。压力引起的带隙工程揭示了一个奇妙的事实，即随着压力的增加，间接带隙转变为直接带隙。介电响应表明，随着压力的增加，光学参数向更高的能量方向拖动，从而揭示了CdZrO ₃的潜力用于光电应用。光电的有效变化归因于间接带隙跃迁。这项研究为如何通过使用外部压力来调节立方CdZrO ₃的光电性能提供了一个途径。