Giant HuangRhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar Cells [component]

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
more » ... tron−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 cm 3 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.
doi:10.1021/jacs.1c03064.s001 fatcat:ps4yc7tkmzejrhj2w7v3wn4j3a