Computational prediction of Thermo-Elastic and charge carriers transport properties of Ba2MnReO6, Ba2NiReO6, and Sr2MnReO6 double Perovskite compounds

IF 2.8 3区化学 Q3 CHEMISTRY, PHYSICAL

Chemical Physics Letters Pub Date : 2024-10-18 DOI:10.1016/j.cplett.2024.141694

Saber Saad Essaoud , Mohammed Elamin Ketfi , Anas Y. Al-Reyahi , Said M. Al Azar

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Abstract

The present work involves a computational investigation of the elastic, thermal, and thermoelectric characteristics of Ba₂MnReO₆, Ba₂NiReO₆, and Sr₂MnReO₆ from the Double Perovskite family. The study verified the mechanical stability of the three compounds and investigated Young’s modulus, Poisson, bulk, and shear modulus in various stress orientations. We were also able to compute longitudinal, transverse, and average sound velocities (Vl, Vt, and Vm, in m/s), and the findings revealed that Sr₂MnReO₆ had a greater longitudinal velocity than the other two compounds. Thermodynamic characteristics revealed that Ba₂MnReO₆, Ba₂NiReO₆, and Sr₂MnReO₆exhibit low lattice thermal conductivity (K_l) at medium temperatures, strong heat absorption, and a moderate coefficient of thermal expansion.The analysis of the electron and hole charge carriers’ transport characteristics revealed that, when doped with an electron concentration close to 10²⁰ cm⁻³, the two materials, Ba₂MnReO₆ and Sr₂MnReO₆, may have an excellent figure of merit surpassing 0.6 at temperatures over 600 K.

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Ba2MnReO6、Ba2NiReO6 和 Sr2MnReO6 双包晶化合物的热弹性和电荷载流子传输特性的计算预测

本研究涉及对双包晶族 Ba2MnReO6、Ba2NiReO6 和 Sr2MnReO6 的弹性、热和热电特性的计算研究。研究验证了这三种化合物的机械稳定性，并调查了各种应力取向下的杨氏模量、泊松模量、体积模量和剪切模量。我们还计算了纵向、横向和平均声速（Vl、Vt 和 Vm，单位 m/s），结果发现 Sr2MnReO6 的纵向声速大于其他两种化合物。热力学特性显示，Ba2MnReO6、Ba2NiReO6 和 Sr2MnReO6 在中等温度下表现出较低的晶格热导率（Kl）、较强的吸热性和适中的热膨胀系数。对电子和空穴电荷载流子传输特性的分析表明，当掺杂的电子浓度接近 1020 cm-3 时，Ba2MnReO6 和 Sr2MnReO6 这两种材料在 600 K 以上的温度下可能具有超过 0.6 的优异性能指标。

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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.