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

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${}^{-10}$cm${}^3$s${}^{-1}$. 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.

References in corpus (4)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Self-regulation mechanism for charged point defects in hybrid halide perovskites
• First-principles theory of nonradiative carrier capture via multiphonon emission