Owing to their proper characteristic, simple halide perovskites became engaged over time for thermoelectric applications. In this work, several physical properties of simple halide perovskite materials AInBr (A = K, Rb) are predicted based on density functional theory (DFT) within the Wien2k code. The tolerance factor and negative formation energy demonstrate the stability and formation of these compounds, and the Born criteria shows their mechanical stability and inherent ductility. Notably, the modified Becke-Johnson potential (mBJ) was used to calculate the optoelectronic characteristics. The AInBr (A = K, Rb) perovskites present semiconducting aspects. Analyses of their optical characteristics, including refractive index, reflectivity, were performed. AInBr (A = K, Rb) transport properties were studied. The highest figure of merit was attained by AInBr (A = K, Rb) which had a high Seebeck coefficient and high electrical conductivity. Finally, all studied properties of simple halide perovskites give a new way for efficient applications in thermoelectric.

中文翻译：

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DFT 深入了解碱性钙钛矿化合物 AInBr3 (A = K, Rb) 的物理特征

由于其适当的特性，简单的卤化物钙钛矿随着时间的推移开始用于热电应用。在这项工作中，基于 Wien2k 代码中的密度泛函理论 (DFT) 预测了简单卤化物钙钛矿材料 AInBr (A = K, Rb) 的几个物理性质。耐受因子和负形成能证明了这些化合物的稳定性和形成，玻恩标准显示了它们的机械稳定性和固有的延展性。值得注意的是，使用修正的贝克-约翰逊势（mBJ）来计算光电特性。 AInBr (A = K, Rb) 钙钛矿具有半导体特性。对它们的光学特性进行了分析，包括折射率、反射率。研究了 AInBr (A = K, Rb) 输运特性。 AlInBr (A = K, Rb) 获得了最高的品质因数，它具有高塞贝克系数和高电导率。最后，简单卤化物钙钛矿的所有研究特性为热电领域的高效应用提供了新途径。