Cubic perovskites have picked up a potential intrigued by the researchers for their wide-ranging applications within the field of optoelectronic and thermoelectric devices. The research work illustrated in this article mainly emphases on the theoretical study of silicon-based perovskites SiMO3 (M = Sn, Pb) for which density functional theory centered on the first principle technique within the full-potential linearized augmented plane wave method and generalized gradient approximation is utilized within the WIEN2k code. The examined materials are stable in the cubic phase, which is affirmed by its structural properties. The examined results reveal that SiSnO3 and SiPbO3 have indirect bandgap values 0.7 eV and 0.9 eV respectively and showing semiconducting behavior. Also, the optical parameters of the examined compounds have been investigated in expressions of dielectric functions, extinction coefficient, refractive index, reflectivity, absorption coefficient, and energy loss factor. Both materials are sensitive to ultraviolet light in the electromagnetic spectrum perceived by the optical properties. The transparency and maximum reflectivity to the definite energies and the proof of Penn’s model indicates that the compounds are more practicable for optical device applications. Lastly, the thermoelectric properties are estimated by elucidating the Boltzmann transport equation. The outcomes of thermal properties tell that SiSnO3 and SiPbO3 have ZT of 0.58 and 0.59, respectively. The p-type conductivity of the studied perovskite materials discloses on the basis of a positive Seebeck coefficient. Both compounds work at their best at 800 K, proposing high-temperature thermoelectric device applications.

中文翻译：

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用于器件应用的立方 SiMO3 (M = Sn, Pb) 氧化物的光电和热性能：第一性原理研究

立方钙钛矿因其在光电和热电器件领域的广泛应用而引起了研究人员的兴趣。本文阐述的研究工作主要侧重于硅基钙钛矿SiMO3 (M = Sn, Pb)的理论研究，其密度泛​​函理论以全电位线性化增广平面波法和广义梯度法中的第一原理技术为核心。在 WIEN2k 代码中使用了近似值。被测材料在立方相中是稳定的，这由其结构特性所证实。检查结果表明，SiSnO3 和 SiPbO3 的间接带隙值分别为 0.7 eV 和 0.9 eV，并显示出半导体行为。还，研究化合物的光学参数在介电函数、消光系数、折射率、反射率、吸收系数和能量损失因子的表达式中进行了研究。两种材料都对通过光学特性感知的电磁光谱中的紫外光敏感。对确定能量的透明度和最大反射率以及 Penn 模型的证明表明该化合物更适用于光学器件应用。最后，通过阐明玻尔兹曼传输方程来估计热电特性。热性能结果表明 SiSnO3 和 SiPbO3 的 ZT 分别为 0.58 和 0.59。所研究的钙钛矿材料的 p 型电导率基于正塞贝克系数公开。