Interaction of C60 with Methylammonium Lead Iodide Perovskite Surfaces: Unveiling the Role of C60 in Surface Engineering

Understanding the interaction between fullerene (C60) and perovskite surfaces is pivotal for advancing the efficiency and stability of perovskite solar cells. In this study, we investigate the adsorption behavior of C60 on methylammonium lead iodide (MAPbI3) surfaces using periodic density functiona...

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Bibliographic Details
Published in:Chemistry : a European journal 2024-07, Vol.30 (38), p.e202401283-n/a
Main Authors: George, Gibu, Posada‐Pérez, Sergio
Format: Article
Language:English
Subjects:
Adsorption
Buckminsterfullerene
C60
Charge transfer
Cytology
Density functional theory
Electronic structure
Energy charge
Fullerenes
Iodides
Methylammonium lead iodide
Perovskites
Photovoltaic cells
Reconstruction
Solar cells
Stability
Surface defects
Surface passivation
Surface reconstruction
Surface structure
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Summary:Understanding the interaction between fullerene (C60) and perovskite surfaces is pivotal for advancing the efficiency and stability of perovskite solar cells. In this study, we investigate the adsorption behavior of C60 on methylammonium lead iodide (MAPbI3) surfaces using periodic density functional theory calculations. We explore various surface terminations and defect configurations to elucidate the influence of surface morphology on the C60‐perovskite interaction, computing the adsorption energy and transfer of charge. Our results reveal distinct adsorption energies and charge transfer mechanisms for different surface terminations, shedding light on the role of surface defects in modifying the electronic structure and stability of perovskite materials. Furthermore, we provide insights into the potential of C60 to passivate surface defects, playing a relevant role in the surface reconstruction after the formation of defects. This comprehensive understanding of C60‐perovskite interactions offers valuable guidelines about the role of fullerenes on surface structure and reconstruction. The interaction of C60 on MAPbI3 perovskite surfaces has been systematically explored by means of periodic density functional simulations. The charge transfer from the perovskite to the C60 to increases due to the presence of defects like Pb vacancies or I antisites, and C60 is able to promote the surface reconstruction.
ISSN:0947-6539
1521-3765
1521-3765
DOI:10.1002/chem.202401283