Halide pervoskites are an important class of semiconducting materials that hold great promise for optoelectronic applications. In this work we investigate the relationship between vibrational anharmonicity and dynamic disorder in this class of solids. Via a multiscale model parametrized from first-principles calculations, we demonstrate that the non-Gaussian lattice motion in halide perovskites is microscopically connected to the dynamic disorder of overlap fluctuations among electronic states. This connection allows us to rationalize the emergent differences in temperature-dependent mobilities of prototypical ${\mathrm{MAPbI}}_3$ and ${\mathrm{MAPbBr}}_3$ compounds across structural phase transitions, in agreement with experimental findings. Our analysis suggests that the details of vibrational anharmonicity and dynamic disorder can complement known predictors of electronic conductivity and can provide structure-property guidelines for the tuning of carrier transport characteristics in anharmonic semiconductors.

中文翻译：

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卤化物钙钛矿中相关的非谐性和动态无序控制载流子传输

卤化物钙钛矿是一类重要的半导体材料，在光电应用领域具有广阔的前景。在这项工作中，我们研究了此类固体的振动非和谐性和动态无序之间的关系。通过第一性原理计算参数化的多尺度模型，我们证明了卤化物钙钛矿中的非高斯晶格运动在微观上与电子态之间重叠波动的动态无序有关。这种联系使我们能够合理化原型的温度依赖性迁移率中出现的差异${\mathrm{MAPbI}}_3$和${\mathrm{MAPbBr}}_3$化合物跨结构相变，与实验结果一致。我们的分析表明，振动非谐性和动态无序的细节可以补充已知的电子电导率预测因子，并可以为非谐半导体中载流子传输特性的调整提供结构-性能指南。