One of the main degradation mechanisms of methylammonium lead iodine (MAPI), which is an important material for perovskite based solar cells, is the migration of iodide ions. It is believed that this phenomenon is in fact dominated by the diffusion of iodide vacancies. In this paper, we suggest that the addition of a small amount of OH− ions can help suppress the migration of iodide and increase the overall stability of the material. Through the use of molecular dynamics simulations, we show that the OH− ions can bind to the positively charged iodide vacancies and can block the access of the negative iodide ions into those vacancies.
Cite
@article{arxiv.2403.04188,
title = {OH$^-$ ions can reduce the iodide migration in MAPI},
author = {R. E. Brophy and M. Kateb and I. Ghitiu and N. Filipoiu and K. Torfason and H. G. Svavarsson and G. A. Nemnes and I. Pintilie and A. Manolescu},
journal= {arXiv preprint arXiv:2403.04188},
year = {2024}
}
Comments
2023 International Semiconductor Conference (CAS), Sinaia, Romania