Abstract The double perovskite materials have attracted broad interest of researchers in recent years because of their potential applications in renewable energy. This work comprehensively explore optoelectronic and thermoelectric properties of Rb2PtCl6 and Rb2PtBr6 of double perovskite for renewable energy applications. The structural and thermodynamic stabilities are ensured by calculating their tolerance factor, formation energy and phonon dispersion. The Rb2PtCl6 and Rb2PtBr6 exhibited bandgaps of magnitude 2.62 and 2.10 eV. Maximum absorption occurred in the visible range for Rb2PtBr6, which shifted to the ultraviolet region when Br is replaced with Cl that ensures their effective utilization for solar cells and other optoelectronic applications. Furthermore, the thermoelectric behavior of these materials by semi-classical Boltzmann theory-based BoltzTraP code. The trends of thermoelectric parameters of Rb2PtBr6 deviate from the trends of Rb2PtCl6 at above 300 K. The figure of merit (ZT) reveals reasonable thermoelectric performance in the low-temperature zone. Our present study is believed to open an avenue of research for the potential applications in next-generation renewable energy devices.

中文翻译：

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用于能量收集的双钙钛矿 Rb2PtX6 (X = Cl, Br) 的光电和热电特性：第一性原理研究

摘要 近年来，双钙钛矿材料因其在可再生能源中的潜在应用而引起了研究人员的广泛兴趣。这项工作全面探索了双钙钛矿的 Rb2PtCl6 和 Rb2PtBr6 在可再生能源应用中的光电和热电性能。通过计算它们的容差因子、形成能和声子色散来确保结构和热力学稳定性。Rb2PtCl6 和 Rb2PtBr6 的带隙分别为 2.62 和 2.10 eV。最大吸收发生在 Rb2PtBr6 的可见光范围内，当 Br 被 Cl 取代时，它转移到紫外区，确保它们有效地用于太阳能电池和其他光电应用。此外，通过基于半经典 Boltzmann 理论的 BoltzTraP 代码来研究这些材料的热电行为。Rb2PtBr6 的热电参数变化趋势与 Rb2PtCl6 在 300 K 以上的变化趋势不同。品质因数 (ZT) 揭示了低温区的合理热电性能。我们目前的研究被认为为下一代可再生能源设备的潜在应用开辟了研究途径。