Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study

Autores
Lopez, Carlos Alberto; Álvarez Galván, María Consuelo; Martínez Huerta, María Victoria; Fernández Díaz, María Teresa; Alonso, José Antonio
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The hybrid methylammonium (MA) lead halide MAPbX 3 perovskites present an appealing optoelectronic behavior with applications in high-efficiency solar cells. The orientation of the organic MA units may play an important role in the properties, given the degrees of freedom for internal motion of MA groups within the PbX 6 network. The present neutron powder diffraction study reveals the dynamic features of the MA units in the hybrid perovskite series MAPb(Br 1−x Cl x ) 3 , with x=0, 0.33, 0.5, 0.67, and 1. From difference Fourier maps, the H and C/N positions were located within the PbX 6 lattice; the refinement of the crystal structures unveiled the MA conformations. Three different orientations were found to exist as a function of the chlorine content (x) and, therefore, of the cubic unit-cell size. These conformations are stabilized by H-bond interactions with the halide ions, and were found to agree with those reported from theoretical calculations.
Fil: Lopez, Carlos Alberto. Instituto de Ciencia de Materiales de Madrid; España. 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
Fil: Álvarez Galván, María Consuelo. Consejo Superior de Investigaciones Científicas; España
Fil: Martínez Huerta, María Victoria. Consejo Superior de Investigaciones Científicas; España
Fil: Fernández Díaz, María Teresa. Institut Laue Langevin; Francia
Fil: Alonso, José Antonio. Instituto de Ciencia de Materiales de Madrid; España
Materia
METHYLAMMONIUM LEAD HALIDES
NEUTRON DIFFRACTION
PEROVSKITE PHASES
SOLAR CELLS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/124819
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/124819
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction StudyLopez, Carlos AlbertoÁlvarez Galván, María ConsueloMartínez Huerta, María VictoriaFernández Díaz, María TeresaAlonso, José AntonioMETHYLAMMONIUM LEAD HALIDESNEUTRON DIFFRACTIONPEROVSKITE PHASESSOLAR CELLShttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The hybrid methylammonium (MA) lead halide MAPbX 3 perovskites present an appealing optoelectronic behavior with applications in high-efficiency solar cells. The orientation of the organic MA units may play an important role in the properties, given the degrees of freedom for internal motion of MA groups within the PbX 6 network. The present neutron powder diffraction study reveals the dynamic features of the MA units in the hybrid perovskite series MAPb(Br 1−x Cl x ) 3 , with x=0, 0.33, 0.5, 0.67, and 1. From difference Fourier maps, the H and C/N positions were located within the PbX 6 lattice; the refinement of the crystal structures unveiled the MA conformations. Three different orientations were found to exist as a function of the chlorine content (x) and, therefore, of the cubic unit-cell size. These conformations are stabilized by H-bond interactions with the halide ions, and were found to agree with those reported from theoretical calculations.Fil: Lopez, Carlos Alberto. Instituto de Ciencia de Materiales de Madrid; España. 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; ArgentinaFil: Álvarez Galván, María Consuelo. Consejo Superior de Investigaciones Científicas; EspañaFil: Martínez Huerta, María Victoria. Consejo Superior de Investigaciones Científicas; EspañaFil: Fernández Díaz, María Teresa. Institut Laue Langevin; FranciaFil: Alonso, José Antonio. Instituto de Ciencia de Materiales de Madrid; EspañaWiley VCH Verlag2019-03info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/124819Lopez, Carlos Alberto; Álvarez Galván, María Consuelo; Martínez Huerta, María Victoria; Fernández Díaz, María Teresa; Alonso, José Antonio; Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study; Wiley VCH Verlag; Chemistry- A European Journal; 25; 17; 3-2019; 4496-45000947-6539CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/chem.201806246info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T10:22:50Zoai:ri.conicet.gov.ar:11336/124819instacron: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 10:22:50.827CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study
title Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study
spellingShingle Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study
Lopez, Carlos Alberto
METHYLAMMONIUM LEAD HALIDES
NEUTRON DIFFRACTION
PEROVSKITE PHASES
SOLAR CELLS
title_short Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study
title_full Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study
title_fullStr Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study
title_full_unstemmed Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study
title_sort Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study
dc.creator.none.fl_str_mv Lopez, Carlos Alberto
Álvarez Galván, María Consuelo
Martínez Huerta, María Victoria
Fernández Díaz, María Teresa
Alonso, José Antonio
author Lopez, Carlos Alberto
author_facet Lopez, Carlos Alberto
Álvarez Galván, María Consuelo
Martínez Huerta, María Victoria
Fernández Díaz, María Teresa
Alonso, José Antonio
author_role author
author2 Álvarez Galván, María Consuelo
Martínez Huerta, María Victoria
Fernández Díaz, María Teresa
Alonso, José Antonio
author2_role author
author
author
author
dc.subject.none.fl_str_mv METHYLAMMONIUM LEAD HALIDES
NEUTRON DIFFRACTION
PEROVSKITE PHASES
SOLAR CELLS
topic METHYLAMMONIUM LEAD HALIDES
NEUTRON DIFFRACTION
PEROVSKITE PHASES
SOLAR CELLS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv The hybrid methylammonium (MA) lead halide MAPbX 3 perovskites present an appealing optoelectronic behavior with applications in high-efficiency solar cells. The orientation of the organic MA units may play an important role in the properties, given the degrees of freedom for internal motion of MA groups within the PbX 6 network. The present neutron powder diffraction study reveals the dynamic features of the MA units in the hybrid perovskite series MAPb(Br 1−x Cl x ) 3 , with x=0, 0.33, 0.5, 0.67, and 1. From difference Fourier maps, the H and C/N positions were located within the PbX 6 lattice; the refinement of the crystal structures unveiled the MA conformations. Three different orientations were found to exist as a function of the chlorine content (x) and, therefore, of the cubic unit-cell size. These conformations are stabilized by H-bond interactions with the halide ions, and were found to agree with those reported from theoretical calculations.
Fil: Lopez, Carlos Alberto. Instituto de Ciencia de Materiales de Madrid; España. 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
Fil: Álvarez Galván, María Consuelo. Consejo Superior de Investigaciones Científicas; España
Fil: Martínez Huerta, María Victoria. Consejo Superior de Investigaciones Científicas; España
Fil: Fernández Díaz, María Teresa. Institut Laue Langevin; Francia
Fil: Alonso, José Antonio. Instituto de Ciencia de Materiales de Madrid; España
description The hybrid methylammonium (MA) lead halide MAPbX 3 perovskites present an appealing optoelectronic behavior with applications in high-efficiency solar cells. The orientation of the organic MA units may play an important role in the properties, given the degrees of freedom for internal motion of MA groups within the PbX 6 network. The present neutron powder diffraction study reveals the dynamic features of the MA units in the hybrid perovskite series MAPb(Br 1−x Cl x ) 3 , with x=0, 0.33, 0.5, 0.67, and 1. From difference Fourier maps, the H and C/N positions were located within the PbX 6 lattice; the refinement of the crystal structures unveiled the MA conformations. Three different orientations were found to exist as a function of the chlorine content (x) and, therefore, of the cubic unit-cell size. These conformations are stabilized by H-bond interactions with the halide ions, and were found to agree with those reported from theoretical calculations.
publishDate 2019
dc.date.none.fl_str_mv 2019-03
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/11336/124819
Lopez, Carlos Alberto; Álvarez Galván, María Consuelo; Martínez Huerta, María Victoria; Fernández Díaz, María Teresa; Alonso, José Antonio; Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study; Wiley VCH Verlag; Chemistry- A European Journal; 25; 17; 3-2019; 4496-4500
0947-6539
CONICET Digital
CONICET
url http://hdl.handle.net/11336/124819
identifier_str_mv Lopez, Carlos Alberto; Álvarez Galván, María Consuelo; Martínez Huerta, María Victoria; Fernández Díaz, María Teresa; Alonso, José Antonio; Dynamic Disorder Restriction of Methylammonium (MA) Groups in Chloride-Doped MAPbBr 3 Hybrid Perovskites: A Neutron Powder Diffraction Study; Wiley VCH Verlag; Chemistry- A European Journal; 25; 17; 3-2019; 4496-4500
0947-6539
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/chem.201806246
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Wiley VCH Verlag
publisher.none.fl_str_mv Wiley VCH Verlag
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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