Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications

Autores
Abia, Carmen; Lopez, Carlos Alberto; Gainza, Javier; Rodrigues, João Elias F. S.; Ferrer, Mateus M.; Dalenogare, Gustavo; Nemes, Norbert M.; Dura, Oscar J.; Martínez, José L.; Fernández Díaz, María T.; Álvarez Galván, Consuelo; Alonso, José A.
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
All-inorganic lead halide perovskites like CsPbBr3, CsPbI3, or RbPbI3 are good replacements for the classical hybrid organic-inorganic perovskites like CH3NH3PbI3, susceptible to fast degradation in the presence of humid air. They also exhibit outstanding light absorption properties suitable for solar energy applications. Here, we describe the synthesis of RbPbI3 by mechanochemical procedures with green credentials, avoiding toxic or expensive organic solvents; this specimen exhibits excellent crystallinity. We report neutron powder diffraction data, essential to revisit some subtle structural features around room temperature (200-400 K). In all these regimes, the orthorhombic Pnma crystal structure is characterized by the presence along the b direction of the crystal of double rows of edge-sharing PbI6 octahedra. The lone electron pairs of Pb2+ ions have a strong stereochemical effect on the PbI6 octahedral distortion. The relative covalency of Rb-I versus Pb-I bonds shows that the Pb-I-related motions are more rigid than Rb-I-related vibrations, as seen in the Debye temperatures from the evolution of the anisotropic displacements. The optical gap, measured by diffuse reflectance UV-vis spectroscopy, is ∼2.51 eV and agrees well with ab initio calculations. The thermoelectric Seebeck coefficient is 3 orders of magnitude larger than that of other halide perovskites, with a value of ∼117,000 μV·K-1 at 460 K.
Fil: Abia, Carmen. Instituto de Ciencia de Materiales de Madrid; España. Institut Laue Langevin; Francia
Fil: Lopez, Carlos Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Investigaciones en Tecnología Química. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Investigaciones en Tecnología Química; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina
Fil: Gainza, Javier. Instituto de Ciencia de Materiales de Madrid; España
Fil: Rodrigues, João Elias F. S.. European Synchrotron Radiation; Francia. Instituto de Ciencia de Materiales de Madrid; España
Fil: Ferrer, Mateus M.. Universidade Federal de Pelotas; Brasil
Fil: Dalenogare, Gustavo. Universidade Federal de Pelotas; Brasil
Fil: Nemes, Norbert M.. Instituto de Ciencia de Materiales de Madrid; España. Universidad Complutense de Madrid; España
Fil: Dura, Oscar J.. Universidad de Castilla-La Mancha; España
Fil: Martínez, José L.. Instituto de Ciencia de Materiales de Madrid; España
Fil: Fernández Díaz, María T.. Institut Laue Langevin; Francia
Fil: Álvarez Galván, Consuelo. Consejo Superior de Investigaciones Científicas; España
Fil: Alonso, José A.. Instituto de Ciencia de Materiales de Madrid; España
Materia
CH3NH3PbI3
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/210484
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/210484
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell ApplicationsAbia, CarmenLopez, Carlos AlbertoGainza, JavierRodrigues, João Elias F. S.Ferrer, Mateus M.Dalenogare, GustavoNemes, Norbert M.Dura, Oscar J.Martínez, José L.Fernández Díaz, María T.Álvarez Galván, ConsueloAlonso, José A.CH3NH3PbI3https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1All-inorganic lead halide perovskites like CsPbBr3, CsPbI3, or RbPbI3 are good replacements for the classical hybrid organic-inorganic perovskites like CH3NH3PbI3, susceptible to fast degradation in the presence of humid air. They also exhibit outstanding light absorption properties suitable for solar energy applications. Here, we describe the synthesis of RbPbI3 by mechanochemical procedures with green credentials, avoiding toxic or expensive organic solvents; this specimen exhibits excellent crystallinity. We report neutron powder diffraction data, essential to revisit some subtle structural features around room temperature (200-400 K). In all these regimes, the orthorhombic Pnma crystal structure is characterized by the presence along the b direction of the crystal of double rows of edge-sharing PbI6 octahedra. The lone electron pairs of Pb2+ ions have a strong stereochemical effect on the PbI6 octahedral distortion. The relative covalency of Rb-I versus Pb-I bonds shows that the Pb-I-related motions are more rigid than Rb-I-related vibrations, as seen in the Debye temperatures from the evolution of the anisotropic displacements. The optical gap, measured by diffuse reflectance UV-vis spectroscopy, is ∼2.51 eV and agrees well with ab initio calculations. The thermoelectric Seebeck coefficient is 3 orders of magnitude larger than that of other halide perovskites, with a value of ∼117,000 μV·K-1 at 460 K.Fil: Abia, Carmen. Instituto de Ciencia de Materiales de Madrid; España. Institut Laue Langevin; FranciaFil: Lopez, Carlos Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Investigaciones en Tecnología Química. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Investigaciones en Tecnología Química; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; ArgentinaFil: Gainza, Javier. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Rodrigues, João Elias F. S.. European Synchrotron Radiation; Francia. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Ferrer, Mateus M.. Universidade Federal de Pelotas; BrasilFil: Dalenogare, Gustavo. Universidade Federal de Pelotas; BrasilFil: Nemes, Norbert M.. Instituto de Ciencia de Materiales de Madrid; España. Universidad Complutense de Madrid; EspañaFil: Dura, Oscar J.. Universidad de Castilla-La Mancha; EspañaFil: Martínez, José L.. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Fernández Díaz, María T.. Institut Laue Langevin; FranciaFil: Álvarez Galván, Consuelo. Consejo Superior de Investigaciones Científicas; EspañaFil: Alonso, José A.. Instituto de Ciencia de Materiales de Madrid; EspañaAmerican Chemical Society2022-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/210484Abia, Carmen; Lopez, Carlos Alberto; Gainza, Javier; Rodrigues, João Elias F. S.; Ferrer, Mateus M.; et al.; Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications; American Chemical Society; Inorganic Chemistry; 61; 14; 4-2022; 5502-55110020-1669CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/acs.inorgchem.1c03841info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:36:44Zoai:ri.conicet.gov.ar:11336/210484instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982025-09-29 09:36:44.994CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications
title Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications
spellingShingle Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications
Abia, Carmen
CH3NH3PbI3
title_short Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications
title_full Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications
title_fullStr Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications
title_full_unstemmed Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications
title_sort Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications
dc.creator.none.fl_str_mv Abia, Carmen
Lopez, Carlos Alberto
Gainza, Javier
Rodrigues, João Elias F. S.
Ferrer, Mateus M.
Dalenogare, Gustavo
Nemes, Norbert M.
Dura, Oscar J.
Martínez, José L.
Fernández Díaz, María T.
Álvarez Galván, Consuelo
Alonso, José A.
author Abia, Carmen
author_facet Abia, Carmen
Lopez, Carlos Alberto
Gainza, Javier
Rodrigues, João Elias F. S.
Ferrer, Mateus M.
Dalenogare, Gustavo
Nemes, Norbert M.
Dura, Oscar J.
Martínez, José L.
Fernández Díaz, María T.
Álvarez Galván, Consuelo
Alonso, José A.
author_role author
author2 Lopez, Carlos Alberto
Gainza, Javier
Rodrigues, João Elias F. S.
Ferrer, Mateus M.
Dalenogare, Gustavo
Nemes, Norbert M.
Dura, Oscar J.
Martínez, José L.
Fernández Díaz, María T.
Álvarez Galván, Consuelo
Alonso, José A.
author2_role author
author
author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv CH3NH3PbI3
topic CH3NH3PbI3
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv All-inorganic lead halide perovskites like CsPbBr3, CsPbI3, or RbPbI3 are good replacements for the classical hybrid organic-inorganic perovskites like CH3NH3PbI3, susceptible to fast degradation in the presence of humid air. They also exhibit outstanding light absorption properties suitable for solar energy applications. Here, we describe the synthesis of RbPbI3 by mechanochemical procedures with green credentials, avoiding toxic or expensive organic solvents; this specimen exhibits excellent crystallinity. We report neutron powder diffraction data, essential to revisit some subtle structural features around room temperature (200-400 K). In all these regimes, the orthorhombic Pnma crystal structure is characterized by the presence along the b direction of the crystal of double rows of edge-sharing PbI6 octahedra. The lone electron pairs of Pb2+ ions have a strong stereochemical effect on the PbI6 octahedral distortion. The relative covalency of Rb-I versus Pb-I bonds shows that the Pb-I-related motions are more rigid than Rb-I-related vibrations, as seen in the Debye temperatures from the evolution of the anisotropic displacements. The optical gap, measured by diffuse reflectance UV-vis spectroscopy, is ∼2.51 eV and agrees well with ab initio calculations. The thermoelectric Seebeck coefficient is 3 orders of magnitude larger than that of other halide perovskites, with a value of ∼117,000 μV·K-1 at 460 K.
Fil: Abia, Carmen. Instituto de Ciencia de Materiales de Madrid; España. Institut Laue Langevin; Francia
Fil: Lopez, Carlos Alberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - San Luis. Instituto de Investigaciones en Tecnología Química. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Instituto de Investigaciones en Tecnología Química; Argentina. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina
Fil: Gainza, Javier. Instituto de Ciencia de Materiales de Madrid; España
Fil: Rodrigues, João Elias F. S.. European Synchrotron Radiation; Francia. Instituto de Ciencia de Materiales de Madrid; España
Fil: Ferrer, Mateus M.. Universidade Federal de Pelotas; Brasil
Fil: Dalenogare, Gustavo. Universidade Federal de Pelotas; Brasil
Fil: Nemes, Norbert M.. Instituto de Ciencia de Materiales de Madrid; España. Universidad Complutense de Madrid; España
Fil: Dura, Oscar J.. Universidad de Castilla-La Mancha; España
Fil: Martínez, José L.. Instituto de Ciencia de Materiales de Madrid; España
Fil: Fernández Díaz, María T.. Institut Laue Langevin; Francia
Fil: Álvarez Galván, Consuelo. Consejo Superior de Investigaciones Científicas; España
Fil: Alonso, José A.. Instituto de Ciencia de Materiales de Madrid; España
description All-inorganic lead halide perovskites like CsPbBr3, CsPbI3, or RbPbI3 are good replacements for the classical hybrid organic-inorganic perovskites like CH3NH3PbI3, susceptible to fast degradation in the presence of humid air. They also exhibit outstanding light absorption properties suitable for solar energy applications. Here, we describe the synthesis of RbPbI3 by mechanochemical procedures with green credentials, avoiding toxic or expensive organic solvents; this specimen exhibits excellent crystallinity. We report neutron powder diffraction data, essential to revisit some subtle structural features around room temperature (200-400 K). In all these regimes, the orthorhombic Pnma crystal structure is characterized by the presence along the b direction of the crystal of double rows of edge-sharing PbI6 octahedra. The lone electron pairs of Pb2+ ions have a strong stereochemical effect on the PbI6 octahedral distortion. The relative covalency of Rb-I versus Pb-I bonds shows that the Pb-I-related motions are more rigid than Rb-I-related vibrations, as seen in the Debye temperatures from the evolution of the anisotropic displacements. The optical gap, measured by diffuse reflectance UV-vis spectroscopy, is ∼2.51 eV and agrees well with ab initio calculations. The thermoelectric Seebeck coefficient is 3 orders of magnitude larger than that of other halide perovskites, with a value of ∼117,000 μV·K-1 at 460 K.
publishDate 2022
dc.date.none.fl_str_mv 2022-04
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/210484
Abia, Carmen; Lopez, Carlos Alberto; Gainza, Javier; Rodrigues, João Elias F. S.; Ferrer, Mateus M.; et al.; Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications; American Chemical Society; Inorganic Chemistry; 61; 14; 4-2022; 5502-5511
0020-1669
CONICET Digital
CONICET
url http://hdl.handle.net/11336/210484
identifier_str_mv Abia, Carmen; Lopez, Carlos Alberto; Gainza, Javier; Rodrigues, João Elias F. S.; Ferrer, Mateus M.; et al.; Detailed Structural Features of the Perovskite-Related Halide RbPbI3for Solar Cell Applications; American Chemical Society; Inorganic Chemistry; 61; 14; 4-2022; 5502-5511
0020-1669
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.inorgchem.1c03841
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.070432

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