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

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Abstract
Interphase boundaries (IBs) are widely present in lead halide perovskites (LHPs) owing to their relatively low phase transition barriers. However, their atomic structures and electronic properties have rarely been investigated. In this study, various IB structures were constructed computationally, and their influences on the charge carrier transport properties of LHPs were studied by calculating the effective interphase boundary energy and analyzing the electronic structure. The results show that the presence of IBs plays a significant role in carrier transport and that they may be tuned to prolong carrier lifetimes. This study provides insights for improving the performance of LHPs by engineering IBs, primarily by their compositional phases and ratios.
Funding Information
  • National Key Research and Development Program of China (2020YFB1506400)
  • National Natural Science Foundation of China (11974257)
  • Jiangsu Distinguished Young Talent Funding (BK20200003)

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