Insights into the optoelectronic and thermoelectric properties of lead-free Rb2NaIrF6 double perovskite compound: A first-principles study

IF 4.6 2区物理与天体物理 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Results in Physics Pub Date : 2025-07-01 DOI:10.1016/j.rinp.2025.108349

Mwende Mbilo , Robinson Musembi , John Peter Kachira , Wisley Nyangau Onsate , Fanuel Mugwanga Keheze , Refilwe Edwin Mapasha

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Abstract

This study investigated the structural, electronic, elastic, mechanical, thermodynamic, optical, and thermoelectric properties of the Rb₂NaIrF₆ lead-free double perovskite compound using first-principles methods. The structural stability of the perovskite was confirmed by the Goldschmidt tolerance and octahedral factors. Dynamic stability was confirmed through the negative energy of formation and positive frequency modes of the phonon dispersion curve. The dynamic stability results suggest that the studied compound could be potentially synthesised experimentally. The Rb₂NaIrF₆ compound is a direct semiconductor with electronic band gaps within the range of 2.14–3.76 eV, computed using different approximations. The mechanical stability was confirmed by the elastic calculation results. The Rb₂NaIrF₆ compound was found to be ductile, ionic, and anisotropic. The optical properties showed that Rb₂NaIrF₆ strongly absorbs light in the ultraviolet region, which is desirable for ultraviolet-photosensitive materials in optoelectronic devices. The computed thermoelectric figure of merit of the Rb₂NaIrF₆ compound is 0.81 at 1000 K, suggesting high thermoelectric efficiency. These findings demonstrate the potential of Rb₂NaIrF₆ lead-free double perovskite compound for optoelectronic and thermoelectric applications. Therefore, our investigation offers theoretical insights that can lead to the experimental synthesis and study of Rb₂NaIrF₆ lead-free double perovskites.

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无铅Rb2NaIrF6双钙钛矿化合物的光电和热电性质：第一性原理研究

本研究采用第一性原理方法研究了Rb2NaIrF6无铅双钙钛矿化合物的结构、电子、弹性、力学、热力学、光学和热电性质。钙钛矿的结构稳定性由Goldschmidt容差和八面体因子证实。通过声子色散曲线的负形成能量和正频率模式证实了其动态稳定性。动力学稳定性结果表明，所研究的化合物具有实验合成的潜力。Rb2NaIrF6化合物是一种直接半导体，其电子带隙在2.14-3.76 eV范围内，使用不同的近似计算。弹性计算结果证实了结构的力学稳定性。Rb2NaIrF6化合物具有延展性、离子性和各向异性。光学性质表明，Rb2NaIrF6在紫外区有较强的吸收，是光电子器件中紫外光敏材料的理想选择。Rb2NaIrF6化合物在1000 K时的热电优值为0.81，表明其热电效率较高。这些发现证明了Rb2NaIrF6无铅双钙钛矿化合物在光电和热电应用方面的潜力。因此，我们的研究为Rb2NaIrF6无铅双钙钛矿的实验合成和研究提供了理论见解。

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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