Abstract High mobility, which is highly relevant to crystal structures, is one of the predominant superiorities of organic–inorganic halide perovskites. However, the anisotropy of carrier mobility for this photoelectric material on different crystal planes is still unclear. Based on Marcus theory and Density Functional Theory, we investigated the anisotropy of carrier mobility by calculating the intramolecular vibration (namely, internal recombination energy λ) and intermolecular electronic coupling integral V along a representative crystal plane. Results show that the electrons and holes exhibit consistency in the transport orientations that are parallel to the (010), (101), and (110) crystal planes. However, inconsistency was observed in those parallel to the (111) and (001) crystal planes (with an angle of approximately 60°) between the electron and hole transport directions This condition is unfavorable to the balancing of the transport and collection of photoinduced carriers. Our work reveals the theoretical significance of control-oriented growth of perovskites.

中文翻译：

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有机-无机钙钛矿 CH 3 NH 3 PbI 3 载流子迁移率各向异性的理论洞察

摘要 高迁移率与晶体结构高度相关，是有机-无机卤化物钙钛矿的主要优势之一。然而，这种光电材料在不同晶面上的载流子迁移率的各向异性尚不清楚。基于 Marcus 理论和密度泛函理论，我们通过计算分子内振动（即内部复合能 λ）和分子间电子耦合积分 V 沿代表性晶面研究了载流子迁移率的各向异性。结果表明，电子和空穴在平行于（010）、（101）和（110）晶面的传输方向上表现出一致性。然而，在平行于（111）和（001）晶面（角度约为60°）的电子和空穴传输方向之间观察到不一致这种情况不利于光生载流子的传输和收集的平衡。我们的工作揭示了钙钛矿控制导向生长的理论意义。