Giant Huang–Rhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar Cells

Lucy Whalley*, Puck van gerwen, Jarvist M. Frost, Sunghyun Kim, Samantha Hood, Aron Walsh

*Corresponding author for this work

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Abstract

Improvement in the optoelectronic performance of halide perovskite semiconductors requires the identification and suppression of non-radiative carrier trapping processes. The iodine interstitial has been established as a deep level defect, and implicated as an active recombination centre. We analyse the quantum mechanics of carrier trapping. Fast and irreversible electron capture by the neutral iodine interstitial is found. The effective Huang-Rhys factor exceeds 300, indicative of the strong electron-phonon coupling that is possible in soft semiconductors. The accepting phonon mode has a frequency of 53 cm−1 and has an associated electron capture coefficient of 10−10cm3s−1. The inverse participation ratio is used to quantify the localisation of phonon modes associated with the transition. We infer that suppression of octahedral rotations is an important factor to enhance defect tolerance.
Original languageEnglish
Pages (from-to)1-6
Number of pages6
JournalJournal of the American Chemical Society
Early online date8 Jun 2021
DOIs
Publication statusE-pub ahead of print - 8 Jun 2021

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