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

Whalley, Lucy, van Gerwen, Puck, Frost, Jarvist M., Kim, Sunghyun, Hood, Samantha N. and Walsh, Aron (2021) Giant Huang–Rhys Factor for Electron Capture by the Iodine Intersitial in Perovskite Solar Cells. Journal of the American Chemical Society. ISSN 0002-7863 (In Press)

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Official URL: https://doi.org/10.1021/jacs.1c03064

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.

Item Type: Article
Additional Information: Funding information: Calculations were performed on the Piz Daint supercomputer at the Swiss National Supercomputing Centre (CSCS) via the Partnership for Advanced Computing in Europe (PRACE) project pr51. Via our membership of the UK's HPC Materials Chemistry Consortium, which is funded by EPSRC (EP/L000202, EP/R029431), this work also used the ARCHER Supercomputing Service (http://www.archer.ac.uk). This work was supported by a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (No. 2018R1C1B6008728) and the H2020 Programme under the project STARCELL (H2020-NMBP-03-2016-720907). J.M.F. is supported by a Royal Society University Research Fellowship (URF-R1-191292).
Subjects: F100 Chemistry
F300 Physics
H800 Chemical, Process and Energy Engineering
Department: Faculties > Engineering and Environment > Mathematics, Physics and Electrical Engineering
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Depositing User: Elena Carlaw
Date Deposited: 01 Jun 2021 09:45
Last Modified: 15 Jun 2021 10:00
URI: http://nrl.northumbria.ac.uk/id/eprint/46304

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