Interphase Boundaries and Their Impact on Carrier Dynamics in Lead Halide Perovskites

Interphase boundaries (IBs) are widelypresent in leadhalide perovskites(LHPs) owing to their relatively low phase transition barriers. However,their atomic structures and electronic properties have rarely beeninvestigated. In this study, various IB structures were constructedcomputationally, and their influences on the charge carrier transportproperties of LHPs were studied by calculating the effective interphaseboundary energy and analyzing the electronic structure. The resultsshow that the presence of IBs plays a significant role in carriertransport and that they may be tuned to prolong carrier lifetimes.This study provides insights for improving the performance of LHPsby engineering IBs, primarily by their compositional phases and ratios.

Automated summary

In this study, various interphase boundary (IB) structures of lead halide perovskites (LHPs) were computationally constructed, and their effects on charge carrier transport properties were investigated. The results demonstrate that IBs play a significant role in carrier transport and can be engineered to enhance the performance of LHPs by adjusting their compositional phases and ratios.