Metal-halide perovskites, particularly inorganic cesium-lead halide perovskites, have emerged as exceptional candidates for several technological applications in the 21st century, such as photovoltaic devices, optoelectronic and photocatalysis. This study systematically investigates the CsPbI surfaces through density functional theory (DFT) simulations and morphological analyses. The (001), (110), and (111) surfaces were investigated in terms of their possible terminations (here named , , , and ), where the relations between their outermost coordination polyhedra, bond lengths, charge distribution, electronic and morphological properties were revealed. The results demonstrate that the (001) and (110) surfaces stand out as the most stables, with . Concerning the electronic properties, it is observed that the (110) and (111) present terminations with acceptor states, while the with donor states, making it possible to tune the system semiconducting behavior (n or p-type) via surface termination control. The Wulff construction was employed to show that (001), (110) and (111) surface stabilizations can produce cubic, dodecahedral and octahedral nanocrystal morphologies, respectively. By probing the depths of CsPbI surfaces, this research advances new concepts about the design and functionalization of perovskite halide, offering a crucial direction for experimental synthesis strategies.

中文翻译：

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CsPbI3 的表面稳定性和形态转变

金属卤化物钙钛矿，特别是无机铯铅卤化物钙钛矿，已成为 21 世纪多种技术应用的特殊候选者，例如光伏器件、光电子和光催化。本研究通过密度泛函理论 (DFT) 模拟和形态分析系统地研究了 CsPbI 表面。对 (001)、(110) 和 (111) 表面的可能终止点（此处称为 、 、 和 ）进行了研究，其中最外层配位多面体、键长、电荷分布、电子和形态特性之间的关系被揭露。结果表明 (001) 和 (110) 表面最为稳定，具有 .关于电子特性，观察到（110）和（111）呈现受主态终端，而施主态终端，使得可以通过表面终端控制来调节系统半导体行为（n型或p型）。采用Wulff结构表明(001)、(110)和(111)表面稳定化可以分别产生立方、十二面体和八面体纳米晶体形态。通过探测 CsPbI 表面的深度，这项研究提出了有关钙钛矿卤化物的设计和功能化的新概念，为实验合成策略提供了重要方向。