Metal halide perovskites are crystalline materials with a sharp increase in popularity and rapidly becoming a major contender for optoelectronic device applications. In this work, we provide the optoelectronic features of a possible novel candidate, ZSnCl₃ (Z = Na/K) Sn-based on a detailed numerical simulation. The output of the current computations is compared to the results that are currently available, and a respectable agreement is noted. The studied compounds were cubic in nature and structurally stabe. The mechanical properties reflect the mechanical stability and ductility of the proposed materials. The Sn-based single perovskite compounds proposed in this study are mechanically stable and ductile. The narrow direct band gap for NaSnCl₃ and KSnCl₃ are 1.36 eV and 1.47 eV, respectively, using the HSE06 hybrid function with the Boltztrp2 integrated in Quantum ESPRESSO (QE) software. The effective use of these compounds in perovskite solar cells and other optoelectronic applications was confirmed by optical absorption spectral measurements conducted in the photon energy range of 0–20 eV.

中文翻译：

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第一性原理 深入了解用于光伏应用的碱基单卤化物钙钛矿 ZSnCl3 （Z = Na/K） 材料的结构、稳定性和光电性能研究


金属卤化物钙钛矿是一种晶体材料，其受欢迎程度急剧增加，并迅速成为光电器件应用的主要竞争者。在这项工作中，我们基于详细的数值模拟提供了一种可能的新型候选物 ZSnCl₃ （Z = Na/K） Sn 的光电特性。将当前计算的结果与当前可用的结果进行比较，并注意到一个可观的一致性。研究的化合物本质上是立方的，结构稳定。机械性能反映了所建议材料的机械稳定性和延展性。本研究中提出的 Sn 基单钙钛矿化合物具有机械稳定性和延展性。使用 HSE06 混合函数和 Quantum ESPRESSO （QE） 软件中集成的 Boltztrp2，NaSnCl₃ 和 KSnCl₃ 的窄直接带隙分别为 1.36 eV 和 1.47 eV。通过在 0-20 eV 的光子能量范围内进行的光吸收光谱测量证实了这些化合物在钙钛矿太阳能电池和其他光电应用中的有效使用。