Investigation of magnetic and optical properties of Rb2AgMoX6 (X = F, I) for spintronic and energy harvesting applications

IF 4.7 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics Pub Date : 2025-09-17 DOI:10.1016/j.matchemphys.2025.131563

Muhammad Adnan , Muhammad Yaseen , Muhammad Zafarullah Kazim , Shatha A. Aldaghfag , Sidra Sarfraz , Muhammad Samran , Imed Boukhris , Imen Kebaili

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Abstract

Herein, we have investigated the phase stability, optical, electronic, magnetic, and thermoelectric characteristics of Rb₂AgMoX₆ (X = F, I) halide double perovskites (HDPs) by using density functional theory calculations. The cubic structure of the HDPs has been verified through a comprehensive analysis of their octahedral factor and tolerance factor. The calculated negative formation energies (−5.363/-3.735 eV for Rb₂AgMoF₆ and Rb₂AgMoI₆, correspondingly) confirm the thermodynamic stability of both Halides. Electronic bands of Rb₂AgMoX₆ (X = F, I) revealed the magnetic semiconducting states in both compounds by employing modified Becke–Johnson exchange potential and spin-orbit coupling. Rb₂AgMoF₆ and Rb₂AgMoI₆ has a bandgaps of 3.86/3.91 and 0.97/0.94 eV in spin-up/spin-down, respectively. The analysis of optical parameters shows that both Rb₂AgMoF₆ and Rb₂AgMoI₆ have maximum absorption in UV region with absorption coefficients of 15.94 x 10⁵/40.37 x 10⁵ cm⁻¹, correspondingly. Moreover, temperature-dependent TE characteristics revealed the figure of merit values of 0.80/0.72 for Rb₂AgMoF₆ and Rb₂AgMoI₆, correspondingly. Overall, results indicated that investigated HDPs are promising materials for the optoelectronic, spintronic and TE devices applications.

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Rb2AgMoX6 （X = F， I）自旋电子和能量收集应用的磁性和光学性质研究

本文采用密度泛函理论计算方法研究了Rb2AgMoX6 （X = F， I）卤化物双钙钛矿（HDPs）的相稳定性、光学、电子、磁性和热电特性。通过对HDPs的八面体因子和容差因子的综合分析，验证了HDPs的立方结构。计算得到的负地层能（Rb2AgMoF6和Rb2AgMoI6对应为- 5.363/-3.735 eV）证实了这两种卤化物的热力学稳定性。Rb2AgMoX6的电子能带（X = F， I）利用改进的Becke-Johnson交换电位和自旋轨道耦合揭示了两种化合物的磁性半导体态。Rb2AgMoF6和Rb2AgMoI6在自旋上/自旋下的带隙分别为3.86/3.91和0.97/0.94 eV。光学参数分析表明，Rb2AgMoF6和Rb2AgMoI6在紫外区吸收最大，吸收系数分别为15.94 × 105/40.37 × 105 cm−1。此外，Rb2AgMoF6和Rb2AgMoI6的温度相关TE特性显示出相应的优点值为0.80/0.72。总体而言，研究结果表明所研究的HDPs是光电子，自旋电子和TE器件应用的有前途的材料。

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

Materials Chemistry and Physics 工程技术-材料科学：综合

CiteScore

8.70

自引率

4.30%

发文量

1515

审稿时长

69 days

期刊介绍： Materials Chemistry and Physics is devoted to short communications, full-length research papers and feature articles on interrelationships among structure, properties, processing and performance of materials. The Editors welcome manuscripts on thin films, surface and interface science, materials degradation and reliability, metallurgy, semiconductors and optoelectronic materials, fine ceramics, magnetics, superconductors, specialty polymers, nano-materials and composite materials.