Artículo
Atomic-Scale Model and Electronic Structure of Cu₂O/CH₃NH₃ PbI₃ Interfaces in Perovskite Solar Cells
Autor/es | Castellanos-Águila, Jesús E.
Lodeiro, Lucas Menéndez-Proupin, Eduardo Montero-Alejo, Ana L. Palacios Clemente, Pablo Conesa, José C. Wahnón, Perla |
Departamento | Universidad de Sevilla. Departamento de Física Aplicada I |
Fecha de publicación | 2020-09 |
Fecha de depósito | 2024-01-29 |
Publicado en |
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Resumen | Cuprous oxide has been conceived as a potential alternative to traditional organic hole-transport layers in hybrid halide perovskite-based solar cells. Device simulations predict record efficiencies using this semiconductor, ... Cuprous oxide has been conceived as a potential alternative to traditional organic hole-transport layers in hybrid halide perovskite-based solar cells. Device simulations predict record efficiencies using this semiconductor, but experimental results do not yet show this trend. More detailed knowledge about the Cu₂O/perovskite interface is mandatory to improve the photoconversion efficiency. Using density functional theory calculations, here, we study the interfaces of CH₃NH₃PbI₃ with Cu₂O to assess their influence on device performance. Several atomistic models of these interfaces are provided for the first time, considering different compositions of the interface atomic planes. The interface electronic properties are discussed on the basis of the optimal theoretical situation, but in connection with the experimental realizations and device simulations. It is shown that the formation of vacancies in the Cu₂O terminating planes is essential to eliminate dangling bonds and trap states. The four interface models that fulfill this condition present a band alignment favorable for photovoltaic conversion. Energy of adhesion and charge transfer across the interfaces are also studied. The termination of CH₃NH₃PbI₃ in PbI₂ atomic planes seems optimal to maximize the photoconversion efficiency. |
Agencias financiadoras | CONICYT/FONDECYT 674 Regular 1150538 CONICYT/FONDECYT 674 Regular 1171807 CONICYT/FONDECYT 674 Iniciación 11180984 Ministerio de Economía y Competitividad, España through the project SEHTOP-QC 682 ENE2016-77798-C4-4-R |
Identificador del proyecto | CONICYT/FONDECYT 1150538
CONICYT/FONDECYT 1171807 CONICYT/FONDECYT 11180984 ENE2016-77798-C4-4-R |
Cita | Castellanos-Águila, J.E., Lodeiro, L., Menéndez-Proupin, E., Montero-Alejo, A.L., Palacios Clemente, P., Conesa, J.C. y Wahnón, P. (2020). Atomic-Scale Model and Electronic Structure of Cu₂O/CH₃NH₃ PbI₃ Interfaces in Perovskite Solar Cells. ACS Applied Materials and Interfaces, 12 (40), 44648-44657. https://doi.org/10.1021/acsami.0c11187. |
Ficheros | Tamaño | Formato | Ver | Descripción |
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AMI_menedez-proupin_2020.pdf | 3.288Mb | [PDF] | Ver/ | |