Effective Interfaces between Fullerene Derivatives and CH3NH3PbI3 to Improve Perovskite Solar Cell Performance

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dc.contributor.authorMontero-Alejo, Ana L.
dc.contributor.authorBarria-Caceres, Felipe
dc.contributor.authorLodeiro, Lucas
dc.contributor.authorMenendez-Proupin, Eduardo
dc.date.accessioned2025-01-20T20:19:23Z
dc.date.available2025-01-20T20:19:23Z
dc.date.issued2023
dc.description.abstractInverted hybrid perovskite solar cells using fullerene derivatives as an electron transport layer show high energy photo conversion efficiency and improvements in stability. In practice, a wide variety of fullerene derivative functional groups have been proposed, but there is still no clear understanding of the influence of this structure on solar cell behavior. Using density functional theory calculations, we study the conditions that allow the transport of electrons without energetic barriers in the interface formed between the surfaces of CH3NH3PbI3 and the derivatives of fulleropyrrolidine and PCBM. Representative atomistic models of the interfaces are provided, and the self-consistent electronic structures obtained with hybrid functionals were analyzed. It is shown that only the perovskite surface terminated in a layer rich in methylammonium iodide offers electron transport without energy barriers for fullerene derivatives. Moreover, the lead iodide (PbI2)-terminated surface is not passivated with fullerene derivatives. The surface state disappears if the PbI2-terminated surface is treated with ammonium salts or zwitterionic compounds, such as methylammonium chloride and sulfamic acid. Therefore, these modified surfaces favor the performance of the solar cells if the interfaces remain aligned, without barriers, for the transport of electrons. Our study offers these interface models to contribute to the optimal design of perovskite solar cells.
dc.fuente.origenWOS
dc.identifier.doi10.1021/acs.jpcc.2c06499
dc.identifier.eissn1932-7455
dc.identifier.issn1932-7447
dc.identifier.urihttps://doi.org/10.1021/acs.jpcc.2c06499
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/92520
dc.identifier.wosidWOS:000908364200001
dc.issue.numero1
dc.language.isoen
dc.pagina.final51
dc.pagina.inicio41
dc.revistaJournal of physical chemistry c
dc.rightsacceso restringido
dc.subject.ods07 Affordable and Clean Energy
dc.subject.odspa07 Energía asequible y no contaminante
dc.titleEffective Interfaces between Fullerene Derivatives and CH3NH3PbI3 to Improve Perovskite Solar Cell Performance
dc.typeartículo
dc.volumen127
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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