First-principles calculations to investigate structural, mechanical, electronic, optical and transport properties of lead-free Ba₂BSbO₆ (B = as, Y) double perovskite oxides

IF 2.4 3区化学 Q4 CHEMISTRY, PHYSICAL

Chemical Physics Pub Date : 2025-08-28 DOI:10.1016/j.chemphys.2025.112920

Mouad Ben-nana, Marouane Archi, Abderrahman Abbassi, Elhadadi Benachir

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Abstract

In this study, a comparative first-principles investigation of the double perovskite oxides Ba₂AsSbO₆ and Ba₂YSbO₆ was carried out. Using density functional theory (DFT), we analyzed the band structures, elastic constants, optical behavior, and thermoelectric responses of the compounds. The results confirm the stability of both materials in a cubic structure (Fm3̅m), with lattice constants of 8.3622 Å for Ba₂AsSbO₆ and 8.4005 Å for Ba₂YSbO₆. Electronic structure analysis reveals that Ba₂BSbO₆ (B = As, Y) exhibits an indirect band gap, with values of 1.141 eV for Ba₂AsSbO₆ and 4.582 eV for Ba₂YSbO₆. Ba₂AsSbO₆ displays strong absorption in the visible and ultraviolet regions, while Ba₂YSbO₆ is suitable for ultraviolet-specific devices. Additionally, thermoelectric analysis suggests that Ba₂AsSbO₆ is well-suited for low-temperature applications, whereas Ba₂YSbO₆ shows promising performance at high temperatures. The complementary electronic and thermoelectric properties of these two materials highlight their potential for integration into a broad range of advanced functional applications.

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用第一性原理计算研究无铅Ba₂BSbO₆（B = as， Y）双钙钛矿氧化物的结构、机械、电子、光学和输运性质

对双钙钛矿氧化物Ba₂AsSbO₆和Ba₂YSbO₆的第一性原理进行了比较研究。利用密度泛函理论（DFT）分析了化合物的能带结构、弹性常数、光学行为和热电响应。结果证实了两种材料在立方结构（Fm3 ~ m）中的稳定性，Ba₂AsSbO₆的晶格常数为8.3622 Å， Ba₂YSbO₆的晶格常数为8.4005 Å。电子结构分析表明，Ba₂BSbO₆（B = As， Y）存在间接带隙，Ba₂AsSbO₆的带隙值为1.141 eV， Ba₂YSbO₆的带隙值为4.582 eV。Ba₂AsSbO货号在可见光区和紫外线区都表现出较强的吸收能力，Ba₂YSbO货号适用于紫外线专用设备。此外，热电分析表明，Ba₂AsSbO货号非常适合低温应用，而Ba₂YSbO货号在高温下表现出良好的性能。这两种材料的互补电子和热电特性突出了它们集成到广泛的先进功能应用中的潜力。

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来源期刊

Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

4.60

自引率

4.30%

发文量

278

审稿时长

39 days

期刊介绍： Chemical Physics publishes experimental and theoretical papers on all aspects of chemical physics. In this journal, experiments are related to theory, and in turn theoretical papers are related to present or future experiments. Subjects covered include: spectroscopy and molecular structure, interacting systems, relaxation phenomena, biological systems, materials, fundamental problems in molecular reactivity, molecular quantum theory and statistical mechanics. Computational chemistry studies of routine character are not appropriate for this journal.