Study the electronic, optical, and thermoelectric characteristics of cubic perovskite BXO3 (X = P, As, Sb, Bi): DFT calculations

IF 4.4 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics Pub Date : 2024-10-10 DOI:10.1016/j.rinp.2024.108005

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Abstract

The structural, electronics, optical, and thermoelectric characteristics of BXO₃(X = P, As, Sb, and Bi) perovskites are investigated within the density functional theory (DFT) framework. The full potential linearized augmented plane wave method employs various exchange–correlation potential approximations to estimate the ground state’s physical properties. The ground state stability of BXO₃ perovskites was examined and all compounds have shown their cubic structure stability. The computed ground state structural parameters in the stability phase agree well with the available literature. Our results of optical properties indicated the potential use of BXO₃(X = P, As, Sb, and Bi) in visible and ultraviolet zones of optoelectronic devices. The studied perovskites have indirect bandgap energy except BSbO₃ has a direct bandgap. Notably, our findings show that except for BPO₃ the figure of merit (ZT) values approach unity within the temperature range of 100–800 K for BSbO₃ and BBiO₃. In contrast, for BAsO₃ the value decreases rapidly from one after 300 K. These perovskites are prospective candidates for thermoelectric applications.

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研究立方包晶 BXO3（X = P、As、Sb、Bi）的电子、光学和热电特性：DFT 计算

在密度泛函理论（DFT）框架内研究了 BXO3（X = P、As、Sb 和 Bi）包晶的结构、电子、光学和热电特性。全电势线性化增强平面波方法采用了各种交换相关电势近似值来估计基态的物理特性。研究考察了 BXO3 包晶的基态稳定性，所有化合物都显示出立方结构的稳定性。在稳定阶段计算出的基态结构参数与现有文献十分吻合。我们的光学特性研究结果表明，BXO3（X = P、As、Sb 和 Bi）有可能用于光电设备的可见光和紫外区。除 BSbO3 具有直接带隙外，所研究的包晶都具有间接带隙能。值得注意的是，我们的研究结果表明，除 BPO3 外，BSbO3 和 BBiO3 在 100-800 K 的温度范围内的优越性（ZT）值接近于一。与此相反，BAsO3 的 ZT 值在 300 K 之后从 1 迅速下降。这些包晶有望成为热电应用的候选材料。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Results in Physics MATERIALS SCIENCE, MULTIDISCIPLINARYPHYSIC-PHYSICS, MULTIDISCIPLINARY

CiteScore

8.70

自引率

9.40%

发文量

754

审稿时长

50 days

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