Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry

Autores
Lopez, Carlos Alberto; Abia, Carmen; Gainza, Javier; Rodrigues, João Elias; Martinelli, Brenda; Serrano Sánchez, Federico; Santos Silva, Romualdo; Ferrer, Mateus M.; Dura, Oscar J.; Martínez, José Luis; Fernández Díaz, María Teresa; Alonso, José Antonio
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Metal halide perovskites with a two-dimensional structure are utilized in photovoltaics and optoelectronics. High-crystallinity CsSn2Br5 specimens have been synthesized via ball milling. Differential scanning calorimetry curves show melting at 553 K (endothermic) and recrystallization at 516 K (exothermic). Structural analysis using synchrotron X-ray diffraction data, collected from 100 to 373 K, allows for the determination of Debye model parameters. This analysis provides insights into the relative Cs–Br and Sn–Br chemical bonds within the tetragonal structure (space group: I4/mcm), which remains stable throughout the temperature range studied. Combined with neutron data, X–N techniques permit the identification of the Sn2+ lone electron pair (5s2) in the two-dimensional framework, occupying empty space opposite to the four Sn–Br bonds of the pyramidal [SnBr4] coordination polyhedra. Additionally, diffuse reflectance UV–vis spectroscopy unveils an indirect optical gap of approximately ∼3.3 eV, aligning with the calculated value from the B3LYP-DFT method (∼3.2 eV). The material exhibits a positive Seebeck coefficient as high as 6.5 × 104 μV K–1 at 350 K, which evolves down to negative values of −3.0 × 103 μV K–1 at 550 K, surpassing values reported for other halide perovskites. Notably, the thermal conductivity remains exceptionally low, between 0.32 and 0.25 W m–1 K–1.
Fil: Lopez, Carlos Alberto. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina. 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: Abia, Carmen. Instituto de Ciencia de Materiales de Madrid; España
Fil: Gainza, Javier. European Synchrotron Radiation Facility; Francia
Fil: Rodrigues, João Elias. No especifíca;
Fil: Martinelli, Brenda. Universidade Federal de Pelotas; Brasil
Fil: Serrano Sánchez, Federico. Instituto de Ciencia de Materiales de Madrid; España
Fil: Santos Silva, Romualdo. Instituto de Ciencia de Materiales de Madrid; España
Fil: Ferrer, Mateus M.. Universidade Federal de Pelotas; Brasil
Fil: Dura, Oscar J.. Universidad de Castilla-La Mancha; España
Fil: Martínez, José Luis. Instituto de Ciencia de Materiales de Madrid; España
Fil: Fernández Díaz, María Teresa. Institut Laue Langevin; Francia
Fil: Alonso, José Antonio. Instituto de Ciencia de Materiales de Madrid; España
Materia
2D CsSn2Br5
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:11336/267410
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/267410
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by MechanochemistryLopez, Carlos AlbertoAbia, CarmenGainza, JavierRodrigues, João EliasMartinelli, BrendaSerrano Sánchez, FedericoSantos Silva, RomualdoFerrer, Mateus M.Dura, Oscar J.Martínez, José LuisFernández Díaz, María TeresaAlonso, José Antonio2D CsSn2Br5https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Metal halide perovskites with a two-dimensional structure are utilized in photovoltaics and optoelectronics. High-crystallinity CsSn2Br5 specimens have been synthesized via ball milling. Differential scanning calorimetry curves show melting at 553 K (endothermic) and recrystallization at 516 K (exothermic). Structural analysis using synchrotron X-ray diffraction data, collected from 100 to 373 K, allows for the determination of Debye model parameters. This analysis provides insights into the relative Cs–Br and Sn–Br chemical bonds within the tetragonal structure (space group: I4/mcm), which remains stable throughout the temperature range studied. Combined with neutron data, X–N techniques permit the identification of the Sn2+ lone electron pair (5s2) in the two-dimensional framework, occupying empty space opposite to the four Sn–Br bonds of the pyramidal [SnBr4] coordination polyhedra. Additionally, diffuse reflectance UV–vis spectroscopy unveils an indirect optical gap of approximately ∼3.3 eV, aligning with the calculated value from the B3LYP-DFT method (∼3.2 eV). The material exhibits a positive Seebeck coefficient as high as 6.5 × 104 μV K–1 at 350 K, which evolves down to negative values of −3.0 × 103 μV K–1 at 550 K, surpassing values reported for other halide perovskites. Notably, the thermal conductivity remains exceptionally low, between 0.32 and 0.25 W m–1 K–1.Fil: Lopez, Carlos Alberto. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina. 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: Abia, Carmen. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Gainza, Javier. European Synchrotron Radiation Facility; FranciaFil: Rodrigues, João Elias. No especifíca;Fil: Martinelli, Brenda. Universidade Federal de Pelotas; BrasilFil: Serrano Sánchez, Federico. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Santos Silva, Romualdo. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Ferrer, Mateus M.. Universidade Federal de Pelotas; BrasilFil: Dura, Oscar J.. Universidad de Castilla-La Mancha; EspañaFil: Martínez, José Luis. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Fernández Díaz, María Teresa. Institut Laue Langevin; FranciaFil: Alonso, José Antonio. Instituto de Ciencia de Materiales de Madrid; EspañaAmerican Chemical Society2024-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/267410Lopez, Carlos Alberto; Abia, Carmen; Gainza, Javier; Rodrigues, João Elias; Martinelli, Brenda; et al.; Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry; American Chemical Society; Inorganic Chemistry; 63; 27; 6-2024; 12641-126500020-1669CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/10.1021/acs.inorgchem.4c01861info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.inorgchem.4c01861info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T12:00:22Zoai:ri.conicet.gov.ar:11336/267410instacron: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:34982025-10-22 12:00:22.767CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry
title Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry
spellingShingle Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry
Lopez, Carlos Alberto
2D CsSn2Br5
title_short Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry
title_full Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry
title_fullStr Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry
title_full_unstemmed Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry
title_sort Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry
dc.creator.none.fl_str_mv Lopez, Carlos Alberto
Abia, Carmen
Gainza, Javier
Rodrigues, João Elias
Martinelli, Brenda
Serrano Sánchez, Federico
Santos Silva, Romualdo
Ferrer, Mateus M.
Dura, Oscar J.
Martínez, José Luis
Fernández Díaz, María Teresa
Alonso, José Antonio
author Lopez, Carlos Alberto
author_facet Lopez, Carlos Alberto
Abia, Carmen
Gainza, Javier
Rodrigues, João Elias
Martinelli, Brenda
Serrano Sánchez, Federico
Santos Silva, Romualdo
Ferrer, Mateus M.
Dura, Oscar J.
Martínez, José Luis
Fernández Díaz, María Teresa
Alonso, José Antonio
author_role author
author2 Abia, Carmen
Gainza, Javier
Rodrigues, João Elias
Martinelli, Brenda
Serrano Sánchez, Federico
Santos Silva, Romualdo
Ferrer, Mateus M.
Dura, Oscar J.
Martínez, José Luis
Fernández Díaz, María Teresa
Alonso, José Antonio
author2_role author
author
author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv 2D CsSn2Br5
topic 2D CsSn2Br5
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Metal halide perovskites with a two-dimensional structure are utilized in photovoltaics and optoelectronics. High-crystallinity CsSn2Br5 specimens have been synthesized via ball milling. Differential scanning calorimetry curves show melting at 553 K (endothermic) and recrystallization at 516 K (exothermic). Structural analysis using synchrotron X-ray diffraction data, collected from 100 to 373 K, allows for the determination of Debye model parameters. This analysis provides insights into the relative Cs–Br and Sn–Br chemical bonds within the tetragonal structure (space group: I4/mcm), which remains stable throughout the temperature range studied. Combined with neutron data, X–N techniques permit the identification of the Sn2+ lone electron pair (5s2) in the two-dimensional framework, occupying empty space opposite to the four Sn–Br bonds of the pyramidal [SnBr4] coordination polyhedra. Additionally, diffuse reflectance UV–vis spectroscopy unveils an indirect optical gap of approximately ∼3.3 eV, aligning with the calculated value from the B3LYP-DFT method (∼3.2 eV). The material exhibits a positive Seebeck coefficient as high as 6.5 × 104 μV K–1 at 350 K, which evolves down to negative values of −3.0 × 103 μV K–1 at 550 K, surpassing values reported for other halide perovskites. Notably, the thermal conductivity remains exceptionally low, between 0.32 and 0.25 W m–1 K–1.
Fil: Lopez, Carlos Alberto. Universidad Nacional de San Luis. Facultad de Química, Bioquímica y Farmacia. Área Química General e Inorgánica; Argentina. 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: Abia, Carmen. Instituto de Ciencia de Materiales de Madrid; España
Fil: Gainza, Javier. European Synchrotron Radiation Facility; Francia
Fil: Rodrigues, João Elias. No especifíca;
Fil: Martinelli, Brenda. Universidade Federal de Pelotas; Brasil
Fil: Serrano Sánchez, Federico. Instituto de Ciencia de Materiales de Madrid; España
Fil: Santos Silva, Romualdo. Instituto de Ciencia de Materiales de Madrid; España
Fil: Ferrer, Mateus M.. Universidade Federal de Pelotas; Brasil
Fil: Dura, Oscar J.. Universidad de Castilla-La Mancha; España
Fil: Martínez, José Luis. Instituto de Ciencia de Materiales de Madrid; España
Fil: Fernández Díaz, María Teresa. Institut Laue Langevin; Francia
Fil: Alonso, José Antonio. Instituto de Ciencia de Materiales de Madrid; España
description Metal halide perovskites with a two-dimensional structure are utilized in photovoltaics and optoelectronics. High-crystallinity CsSn2Br5 specimens have been synthesized via ball milling. Differential scanning calorimetry curves show melting at 553 K (endothermic) and recrystallization at 516 K (exothermic). Structural analysis using synchrotron X-ray diffraction data, collected from 100 to 373 K, allows for the determination of Debye model parameters. This analysis provides insights into the relative Cs–Br and Sn–Br chemical bonds within the tetragonal structure (space group: I4/mcm), which remains stable throughout the temperature range studied. Combined with neutron data, X–N techniques permit the identification of the Sn2+ lone electron pair (5s2) in the two-dimensional framework, occupying empty space opposite to the four Sn–Br bonds of the pyramidal [SnBr4] coordination polyhedra. Additionally, diffuse reflectance UV–vis spectroscopy unveils an indirect optical gap of approximately ∼3.3 eV, aligning with the calculated value from the B3LYP-DFT method (∼3.2 eV). The material exhibits a positive Seebeck coefficient as high as 6.5 × 104 μV K–1 at 350 K, which evolves down to negative values of −3.0 × 103 μV K–1 at 550 K, surpassing values reported for other halide perovskites. Notably, the thermal conductivity remains exceptionally low, between 0.32 and 0.25 W m–1 K–1.
publishDate 2024
dc.date.none.fl_str_mv 2024-06
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/11336/267410
Lopez, Carlos Alberto; Abia, Carmen; Gainza, Javier; Rodrigues, João Elias; Martinelli, Brenda; et al.; Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry; American Chemical Society; Inorganic Chemistry; 63; 27; 6-2024; 12641-12650
0020-1669
CONICET Digital
CONICET
url http://hdl.handle.net/11336/267410
identifier_str_mv Lopez, Carlos Alberto; Abia, Carmen; Gainza, Javier; Rodrigues, João Elias; Martinelli, Brenda; et al.; Unveiling the Structural Properties, Optical Behavior, and Thermoelectric Performance of 2D CsSn 2 Br 5 Halide Obtained by Mechanochemistry; American Chemical Society; Inorganic Chemistry; 63; 27; 6-2024; 12641-12650
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/url/https://pubs.acs.org/doi/10.1021/acs.inorgchem.4c01861
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.inorgchem.4c01861
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 12.982451

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