Publication date: 15th December 2025
Defect passivation is a widely used strategy to improve the stability of hybrid perovskites, yet its impact on the optical properties of MAPbBr₃ remains insufficiently understood. In this work, we employ ab initio computational modeling to investigate how different surface modifications influence both the stability and optical behavior of MAPbBr₃ perovskites. We compare the pristine material with systems containing bromine vacancies, as well as structures passivated with hydroxide (OH⁻) and acetate molecules adsorbed on lead and bromine sites.
Our results show that bromine vacancies significantly destabilize the material, confirming their detrimental role in perovskite performance. Passivation with OH⁻ groups provides only limited stabilization and induces only minor changes in the optical properties. In contrast, acetate molecules strongly enhance the energetic stability of MAPbBr₃, indicating efficient passivation of defective sites; however, this increased stability is accompanied by a degradation of the optical properties, suggesting an unfavorable alteration of the electronic states responsible for light absorption and emission.
Notably, recent experimental work by Abargues, Boix et al. [1] reported a synergistic stabilization effect of OH⁻ and AcO⁻ anions in MAPbBr₃ nanocrystals embedded in a Ni(AcO)₂ matrix, where the combined coordination environment promotes effective defect passivation and a significant reduction in trap-state density. This observation suggests that cooperative interactions between multiple functional groups and metal–acetate complexes may mitigate the stability–optical performance trade-off observed when individual passivating agents are considered separately.
Overall, these findings highlight the delicate balance between structural stability and optical performance in defect-passivated MAPbBr₃ and underline the importance of passivation strategies to optimize perovskite optoelectronic materials.
This work is supported by the Horizon Europe research and innovation program of the European Union under the Marie Sklodowska-Curie grant agreement 101118915 (TIMES). This work is part of the project I+D+i PID2023-146181OB-I00 UTOPIA, funded by MCIN/AEI/10.13039/501100011033, the project PROMETEO/2024/4 (EXODOS).
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