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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/267410
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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 Técnicas2025-09-29T10:27:59Zoai: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:34982025-09-29 10:27:59.359CONICET 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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1844614282678894592 |
score |
13.070432 |