This work presents the influence of external pressure (in the range of 0 to 20 GPa) on the optoelectronic and thermoelectric response of magnesium-based perovskites oxide (MgHfO₃) in the cubic phase. The calculations have been performed by using Perdew–Burke–Ernzerhof (PBEsol) generalized gradient approximations functional within density functional theory calculation. Our results show a striking transition of intrinsic indirect bandgap at high symmetry point Г–M to direct bandgap at Г–Г point at a pressure of 20 GPa. The subsequent optical and thermoelectric parameters have been modified with pressure. To examine the influence of pressure on the optical properties, we performed a comprehensive analysis of the optical characteristics of MgHfO₃. Calculations for thermoelectric properties have been performed using semi-classical Boltzmann transport theory in the BoltzTrap code. The investigations of thermoelectric properties cover the pressure dependence of electrical and thermal conductivities, Seebeck coefficient, and power factor. Our results show that MgHfO₃ demonstrates large absorption of light in the ultraviolet region and high thermal efficiency, providing a new pathway for experimentalists for energy renewable device fabrication.

这项工作提出了外部压力（0至20 GPa的范围）对立方相镁基钙钛矿氧化物（MgHfO ₃）的光电和热电响应的影响。通过在密度泛函理论计算中使用Perdew-Burke-Ernzerhof（PBEsol）广义梯度逼近函数进行了计算。我们的研究结果表明内在的间接带隙的高对称点一个惊人的转变Г -中号直接带隙在Г - Г指向20 GPa的压力。随后的光学和热电参数已通过压力修改。为了检查压力对光学性能的影响，我们对MgHfO ₃的光学特性进行了全面分析。热电性能的计算已使用BoltzTrap代码中的半经典Boltzmann输运理论进行。对热电特性的研究涵盖了电导率和热导率的压力依赖性，塞贝克系数和功率因数。我们的结果表明，MgHfO ₃表现出在紫外区域的大量吸收光和高热效率，为实验人员制造可再生能源的设备提供了一条新途径。