Issue 28, 2025, Issue in Progress

Solvent-mediated crystallization and defect passivation mechanisms in ambient-air MAPbI3 films: a combined experimental and simulation study

Abstract

Understanding solvent-induced crystallization and defect dynamics in hybrid perovskites is crucial for stable and high-efficiency solar cells. Here, we investigate the influence of DMF : DMSO solvent ratios on the nucleation, grain boundary passivation, and optoelectronic behaviors of MAPbI3 thin films prepared under ambient conditions. X-ray diffraction and photoluminescence analyses reveal that increasing DMSO content promotes PbI2 segregation, which passivates grain boundaries and modulates trap-assisted recombination. These structural and photophysical changes are correlated with carrier lifetimes using time-resolved photoluminescence measurements and the simulated device performance using SCAPS-1D. We find that a DMF : DMSO ratio of (6 : 4) enhances the interplay between crystalline order, the energy disorder (Urbach tail), and the charge transport. Our findings provide mechanistic insights into how solvent coordination controls defect landscapes and interface energetics in perovskite films, offering a framework for rational solvent design in ambient-stable photovoltaics.

Graphical abstract: Solvent-mediated crystallization and defect passivation mechanisms in ambient-air MAPbI3 films: a combined experimental and simulation study

Article information

Article type
Paper
Submitted
30 May 2025
Accepted
25 Jun 2025
First published
03 Jul 2025
This article is Open Access
Creative Commons BY license

RSC Adv., 2025,15, 22863-22874

Solvent-mediated crystallization and defect passivation mechanisms in ambient-air MAPbI3 films: a combined experimental and simulation study

I. Touhami, O. Beldjebli, S. Rabhi, Y. I. Bouderbala, B. Dridi Rezgui, T. Hidouri, A. BaQais, S. Sadaf, M. W. Alam and M. Bouaïcha, RSC Adv., 2025, 15, 22863 DOI: 10.1039/D5RA03835A

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