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

Lucy D. Whalley, Puck Van Gerwen, Jarvist M. Frost, Sunghyun Kim, Samantha N. Hood, Aron Walsh

Research output: Contribution to journalArticlepeer-review

25 Citations (Scopus)


Improvement in the optoelectronic performance of halide perovskite semiconductors requires the identification and suppression of nonradiative carrier trapping processes. The iodine interstitial has been established as a deep level defect and implicated as an active recombination center. We analyze 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 1 × 10-10 cm3 s-1. The inverse participation ratio is used to quantify the localization 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)9123-9128
Number of pages6
JournalJournal of the American Chemical Society
Issue number24
Publication statusPublished - 2021 Jun 23

Bibliographical note

Publisher Copyright:
© 2021 The Authors. Published by American Chemical Society.

All Science Journal Classification (ASJC) codes

  • Catalysis
  • Chemistry(all)
  • Biochemistry
  • Colloid and Surface Chemistry


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