The use of mixed halide perovskites in the preparation of blue light-emitting diodes (LEDs) is considered to be the most effective and direct approach. However, the introduction of chlorine (Cl) element might raise stability issues in the system and lead to low efficiency, thereby impeding the development of deep blue light-emitting diodes with high efficiency and stability. Determining the alloy concentration and the atomic distribution of bromine–chlorine (Br–Cl) mixed systems is essential for further application of deep blue light-emitting diodes. In this work, we have systematically investigated the stability of bromine–chlorine (Br–Cl) mixed alloy systems in various substitution configurations using high-throughput theoretical calculations. Based on this, we have examined the relationship between configuration stability and three aspects: the type of octahedra, the orientation of the octahedra and the Pb–X–Pb distortion angle in the configuration.

中文翻译：

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CsPb(BrxCl1−x)3全无机混合卤化物钙钛矿的稳定性

使用混合卤化物钙钛矿制备蓝色发光二极管（LED）被认为是最有效和直接的方法。然而，氯（Cl）元素的引入可能会引起系统的稳定性问题并导致效率低下，从而阻碍高效稳定的深蓝色发光二极管的发展。确定溴-氯（Br-Cl）混合体系的合金浓度和原子分布对于深蓝色发光二极管的进一步应用至关重要。在这项工作中，我们利用高通量理论计算系统地研究了溴-氯（Br-Cl）混合合金体系在各种取代构型下的稳定性。在此基础上，我们考察了构型稳定性与构型中八面体类型、八面体取向和Pb-X-Pb畸变角三个方面的关系。