vacancy‐ordered double perovskites (VODPs) have captured substantial research interest in the scientific community as they offer environmentally friendly and stable alternatives to lead halide perovskites. In this study, the investigation is focused on (B = Ti, Se, Ru, Pd) VODPs as promising optoelectronic materials employing state‐of‐the‐art first‐principles‐based methodologies, specifically density functional theory combined with density functional perturbation theory (DFPT) and many‐body perturbation theory (within the framework of GW and BSE). These calculations reveal that all these materials possess a cubic lattice structure and are both dynamically and mechanically stable. Interestingly, they all exhibit indirect bandgaps, except displays a metallic character. The bandgap values for these compounds fall within the range of 3.63 to 5.14 eV. Additionally, the results of the BSE indicate that they exhibit exceptional absorption capabilities across the near‐UV to mid‐UV light region. Furthermore, studies on transport and excitonic properties suggest that they exhibit lower effective electron masses compared to holes, with exciton binding energies spanning between 0.16 and 0.98 eV. A significant observation is the prevalent hole‐phonon coupling compared to electron‐phonon coupling in these compounds. Overall, this study provides valuable insights to guide the design of vacancy‐ordered double perovskites as promising lead‐free candidates for future optoelectronic applications.

中文翻译：

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探测稳定空位有序双钙钛矿的光电特性：来自多体扰动理论的见解


空位排序双钙钛矿 （VODP） 引起了科学界的大量研究兴趣，因为它们为卤化铅钙钛矿提供了环保且稳定的替代品。在这项研究中，研究的重点是 （B = Ti， Se， Ru， Pd） VODP 作为有前途的光电材料，采用最先进的基于第一性原理的方法，特别是密度泛函理论与密度泛函扰动理论 （DFPT） 和多体微扰理论相结合（在 GW 和 BSE 的框架内）。这些计算表明，所有这些材料都具有立方晶格结构，并且在动态和机械上都具有稳定性。有趣的是，它们都表现出间接带隙，除了显示出金属特性。这些化合物的带隙值在 3.63 至 5.14 eV 的范围内。此外，BSE 的结果表明，它们在近紫外到中紫外光区域表现出卓越的吸收能力。此外，对传输和激子性质的研究表明，与空穴相比，它们表现出较低的有效电子质量，激子结合能在 0.16 到 0.98 eV 之间。一个重要的观察结果是，与电子-声子耦合相比，这些化合物中普遍存在空穴-声子耦合。总体而言，本研究为指导空位排序双钙钛矿的设计提供了有价值的见解，作为未来光电应用的有前途的无铅候选者。