First-principles investigation on anti-perovskites on X3BiN (X=Ca, Ba, Sr): Promising compounds for high performance thermoelectric

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2025-04-21 DOI:10.1016/j.cplett.2025.142115

Z. Ech-Charqy , K. Ribag , H. Ez-Zahraouy , A. El Kenz , A. Benyoussef

引用次数: 0

Abstract

The study investigates the structural, electronic, optical, and thermoelectric properties of anti-perovskites X3BiN using the full potential augmented plane wave method of density functional theory. The optimized lattice parameters align with experimental and theoretical calculations, indicating a semiconducting nature for the TB-mBJ potential. The optimum absorption and optical conductivity spectra in the semiconductor state suggest X₃BiN as suitable for optoelectronic devices. The transport properties were calculated using BoltzTrap code, with carriers predicted as p-type. The thermoelectric figures of merit for Sr₃BiN, Ba₃BiN, and Ca₃BiN at 600 K are 0.76, 0.77, and 0.77, respectively.

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X3BiN （X=Ca, Ba, Sr）上抗钙钛矿的第一性原理研究：高性能热电化合物

该研究采用密度泛函理论的全电位增强平面波方法研究了反超晶X3BiN的结构、电子、光学和热电特性。优化后的晶格参数与实验和理论计算结果一致，表明 TB-mBJ 电位具有半导体性质。半导体状态下的最佳吸收和光导光谱表明 X3BiN 适用于光电器件。利用 BoltzTrap 代码计算了其传输特性，并预测其为 p 型载流子。在 600 K 时，Sr3BiN、Ba3BiN 和 Ca3BiN 的热电功勋值分别为 0.76、0.77 和 0.77。

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

Chemical Physics Letters 化学-物理：原子、分子和化学物理

CiteScore

5.70

自引率

3.60%

发文量

798

审稿时长

33 days

期刊介绍： Chemical Physics Letters has an open access mirror journal, Chemical Physics Letters: X, sharing the same aims and scope, editorial team, submission system and rigorous peer review. Chemical Physics Letters publishes brief reports on molecules, interfaces, condensed phases, nanomaterials and nanostructures, polymers, biomolecular systems, and energy conversion and storage. Criteria for publication are quality, urgency and impact. Further, experimental results reported in the journal have direct relevance for theory, and theoretical developments or non-routine computations relate directly to experiment. Manuscripts must satisfy these criteria and should not be minor extensions of previous work.