Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry
- Autores
- Lopez, Carlos Alberto; Abia, Carmen; Gainza, Javier; Kayser, Paula; Nemes, Norbert; Dura, Oscar J.; Martinez, Jose L.; Fernandez Diaz, Maria Teresa; Alvarez Galvan, M. Consuelo; Alonso, José Antonio
- Año de publicación
- 2021
- Idioma
- inglés
- Tipo de recurso
- artículo
- Estado
- versión publicada
- Descripción
- Direct bandgap semiconductors of the hybrid-perovskite family CH3NH3PbX3 (X = I, Br, Cl) exhibit outstanding light absorption properties and are the materials of choice for solar energy applications. As an alternative to poisonous Pb, tin-containing perovskites would show a lower effective mass thus exhibiting a higher charge carrier mobility. An auspicious candidate is CH3NH3SnBr3, with an estimated band gap of 1.902 eV, anticipating applications in photovoltaic devices for the visible to ultra-violet wavelength region. We describe that this perovskite can be prepared by ball milling in a straightforward way, yielding specimens with a superior crystallinity. A structural investigation from synchrotron X-ray powder diffraction (SXRD) data was essential to revisit the successive phase transitions this compound experiences down to 120 K, guided by specific heat capacity and DSC measurements. From the cubic structure identified at RT and 270 K, there is a gradual evolution of the patterns, analysed as a phase admixture between the cubic and the low-symmetry phase present at 160 K. This corresponds to an orthorhombic Pmc21 superstructure; this acentric space group enables polarization along the c-axis where there is a twofold screw axis, evidenced in the distribution of Sn-Br distances. Furthermore, there are two conspicuous changes in the orthorhombic framework, yet keeping the Pmc21 space group, which agree with the main calorimetric events (observed at 224 and 147 K). We interpret these changes as an interplay between the tilting of the SnBr6 octahedra of the inorganic framework and the breaking and reconstruction of H-bond interactions with the organic CH3NH+3 unit. The stereochemical effect of the lone electron pair of the Sn2+ ion is clear in the SnBr6 octahedral distortion. Diffuse reflectance UV/Vis spectroscopy yields an optical gap of ∼2.1 eV, in agreement with ab- initio calculations. A Seebeck coefficient of ∼2000 μV K-1 is determined near RT, which is one order of magnitude higher than those reported for other halide perovskites.
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. Instituto de Ciencia de Materiales de Madrid; España
Fil: Abia, Carmen. Institut Laue Langevin; Francia. Instituto de Ciencia de Materiales de Madrid; España
Fil: Gainza, Javier. Instituto de Ciencia de Materiales de Madrid; España
Fil: Kayser, Paula. Instituto de Ciencia de Materiales de Madrid; España
Fil: Nemes, Norbert. Instituto de Ciencia de Materiales de Madrid; España
Fil: Dura, Oscar J.. Universidad de Castilla-La Mancha; España
Fil: Martinez, Jose L.. Instituto de Ciencia de Materiales de Madrid; España
Fil: Fernandez Diaz, Maria Teresa. Institut Laue Langevin; Francia
Fil: Alvarez Galvan, M. Consuelo. Consejo Superior de Investigaciones Científicas; España
Fil: Alonso, José Antonio. Instituto de Ciencia de Materiales de Madrid; España - Materia
- CH3NH3SnBr3
- Nivel de accesibilidad
- acceso abierto
- Condiciones de uso
- https://creativecommons.org/licenses/by-nc/2.5/ar/
- Repositorio
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/171878
Ver los metadatos del registro completo
id |
CONICETDig_af36d940f4e5ce0f23138d45d19b47aa |
---|---|
oai_identifier_str |
oai:ri.conicet.gov.ar:11336/171878 |
network_acronym_str |
CONICETDig |
repository_id_str |
3498 |
network_name_str |
CONICET Digital (CONICET) |
spelling |
Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistryLopez, Carlos AlbertoAbia, CarmenGainza, JavierKayser, PaulaNemes, NorbertDura, Oscar J.Martinez, Jose L.Fernandez Diaz, Maria TeresaAlvarez Galvan, M. ConsueloAlonso, José AntonioCH3NH3SnBr3https://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Direct bandgap semiconductors of the hybrid-perovskite family CH3NH3PbX3 (X = I, Br, Cl) exhibit outstanding light absorption properties and are the materials of choice for solar energy applications. As an alternative to poisonous Pb, tin-containing perovskites would show a lower effective mass thus exhibiting a higher charge carrier mobility. An auspicious candidate is CH3NH3SnBr3, with an estimated band gap of 1.902 eV, anticipating applications in photovoltaic devices for the visible to ultra-violet wavelength region. We describe that this perovskite can be prepared by ball milling in a straightforward way, yielding specimens with a superior crystallinity. A structural investigation from synchrotron X-ray powder diffraction (SXRD) data was essential to revisit the successive phase transitions this compound experiences down to 120 K, guided by specific heat capacity and DSC measurements. From the cubic structure identified at RT and 270 K, there is a gradual evolution of the patterns, analysed as a phase admixture between the cubic and the low-symmetry phase present at 160 K. This corresponds to an orthorhombic Pmc21 superstructure; this acentric space group enables polarization along the c-axis where there is a twofold screw axis, evidenced in the distribution of Sn-Br distances. Furthermore, there are two conspicuous changes in the orthorhombic framework, yet keeping the Pmc21 space group, which agree with the main calorimetric events (observed at 224 and 147 K). We interpret these changes as an interplay between the tilting of the SnBr6 octahedra of the inorganic framework and the breaking and reconstruction of H-bond interactions with the organic CH3NH+3 unit. The stereochemical effect of the lone electron pair of the Sn2+ ion is clear in the SnBr6 octahedral distortion. Diffuse reflectance UV/Vis spectroscopy yields an optical gap of ∼2.1 eV, in agreement with ab- initio calculations. A Seebeck coefficient of ∼2000 μV K-1 is determined near RT, which is one order of magnitude higher than those reported for other halide perovskites.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. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Abia, Carmen. Institut Laue Langevin; Francia. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Gainza, Javier. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Kayser, Paula. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Nemes, Norbert. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Dura, Oscar J.. Universidad de Castilla-La Mancha; EspañaFil: Martinez, Jose L.. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Fernandez Diaz, Maria Teresa. Institut Laue Langevin; FranciaFil: Alvarez Galvan, M. Consuelo. Consejo Superior de Investigaciones Científicas; EspañaFil: Alonso, José Antonio. Instituto de Ciencia de Materiales de Madrid; EspañaRoyal Society of Chemistry2021-04info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/171878Lopez, Carlos Alberto; Abia, Carmen; Gainza, Javier; Kayser, Paula; Nemes, Norbert; et al.; Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry; Royal Society of Chemistry; Materials Advances; 2; 11; 4-2021; 3620-36282633-5409CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2021/MA/D1MA00196Einfo:eu-repo/semantics/altIdentifier/doi/10.1039/D1MA00196Einfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-29T09:35:40Zoai:ri.conicet.gov.ar:11336/171878instacron: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 09:35:40.353CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse |
dc.title.none.fl_str_mv |
Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry |
title |
Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry |
spellingShingle |
Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry Lopez, Carlos Alberto CH3NH3SnBr3 |
title_short |
Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry |
title_full |
Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry |
title_fullStr |
Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry |
title_full_unstemmed |
Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry |
title_sort |
Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry |
dc.creator.none.fl_str_mv |
Lopez, Carlos Alberto Abia, Carmen Gainza, Javier Kayser, Paula Nemes, Norbert Dura, Oscar J. Martinez, Jose L. Fernandez Diaz, Maria Teresa Alvarez Galvan, M. Consuelo Alonso, José Antonio |
author |
Lopez, Carlos Alberto |
author_facet |
Lopez, Carlos Alberto Abia, Carmen Gainza, Javier Kayser, Paula Nemes, Norbert Dura, Oscar J. Martinez, Jose L. Fernandez Diaz, Maria Teresa Alvarez Galvan, M. Consuelo Alonso, José Antonio |
author_role |
author |
author2 |
Abia, Carmen Gainza, Javier Kayser, Paula Nemes, Norbert Dura, Oscar J. Martinez, Jose L. Fernandez Diaz, Maria Teresa Alvarez Galvan, M. Consuelo Alonso, José Antonio |
author2_role |
author author author author author author author author author |
dc.subject.none.fl_str_mv |
CH3NH3SnBr3 |
topic |
CH3NH3SnBr3 |
purl_subject.fl_str_mv |
https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
dc.description.none.fl_txt_mv |
Direct bandgap semiconductors of the hybrid-perovskite family CH3NH3PbX3 (X = I, Br, Cl) exhibit outstanding light absorption properties and are the materials of choice for solar energy applications. As an alternative to poisonous Pb, tin-containing perovskites would show a lower effective mass thus exhibiting a higher charge carrier mobility. An auspicious candidate is CH3NH3SnBr3, with an estimated band gap of 1.902 eV, anticipating applications in photovoltaic devices for the visible to ultra-violet wavelength region. We describe that this perovskite can be prepared by ball milling in a straightforward way, yielding specimens with a superior crystallinity. A structural investigation from synchrotron X-ray powder diffraction (SXRD) data was essential to revisit the successive phase transitions this compound experiences down to 120 K, guided by specific heat capacity and DSC measurements. From the cubic structure identified at RT and 270 K, there is a gradual evolution of the patterns, analysed as a phase admixture between the cubic and the low-symmetry phase present at 160 K. This corresponds to an orthorhombic Pmc21 superstructure; this acentric space group enables polarization along the c-axis where there is a twofold screw axis, evidenced in the distribution of Sn-Br distances. Furthermore, there are two conspicuous changes in the orthorhombic framework, yet keeping the Pmc21 space group, which agree with the main calorimetric events (observed at 224 and 147 K). We interpret these changes as an interplay between the tilting of the SnBr6 octahedra of the inorganic framework and the breaking and reconstruction of H-bond interactions with the organic CH3NH+3 unit. The stereochemical effect of the lone electron pair of the Sn2+ ion is clear in the SnBr6 octahedral distortion. Diffuse reflectance UV/Vis spectroscopy yields an optical gap of ∼2.1 eV, in agreement with ab- initio calculations. A Seebeck coefficient of ∼2000 μV K-1 is determined near RT, which is one order of magnitude higher than those reported for other halide perovskites. 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. Instituto de Ciencia de Materiales de Madrid; España Fil: Abia, Carmen. Institut Laue Langevin; Francia. Instituto de Ciencia de Materiales de Madrid; España Fil: Gainza, Javier. Instituto de Ciencia de Materiales de Madrid; España Fil: Kayser, Paula. Instituto de Ciencia de Materiales de Madrid; España Fil: Nemes, Norbert. Instituto de Ciencia de Materiales de Madrid; España Fil: Dura, Oscar J.. Universidad de Castilla-La Mancha; España Fil: Martinez, Jose L.. Instituto de Ciencia de Materiales de Madrid; España Fil: Fernandez Diaz, Maria Teresa. Institut Laue Langevin; Francia Fil: Alvarez Galvan, M. Consuelo. Consejo Superior de Investigaciones Científicas; España Fil: Alonso, José Antonio. Instituto de Ciencia de Materiales de Madrid; España |
description |
Direct bandgap semiconductors of the hybrid-perovskite family CH3NH3PbX3 (X = I, Br, Cl) exhibit outstanding light absorption properties and are the materials of choice for solar energy applications. As an alternative to poisonous Pb, tin-containing perovskites would show a lower effective mass thus exhibiting a higher charge carrier mobility. An auspicious candidate is CH3NH3SnBr3, with an estimated band gap of 1.902 eV, anticipating applications in photovoltaic devices for the visible to ultra-violet wavelength region. We describe that this perovskite can be prepared by ball milling in a straightforward way, yielding specimens with a superior crystallinity. A structural investigation from synchrotron X-ray powder diffraction (SXRD) data was essential to revisit the successive phase transitions this compound experiences down to 120 K, guided by specific heat capacity and DSC measurements. From the cubic structure identified at RT and 270 K, there is a gradual evolution of the patterns, analysed as a phase admixture between the cubic and the low-symmetry phase present at 160 K. This corresponds to an orthorhombic Pmc21 superstructure; this acentric space group enables polarization along the c-axis where there is a twofold screw axis, evidenced in the distribution of Sn-Br distances. Furthermore, there are two conspicuous changes in the orthorhombic framework, yet keeping the Pmc21 space group, which agree with the main calorimetric events (observed at 224 and 147 K). We interpret these changes as an interplay between the tilting of the SnBr6 octahedra of the inorganic framework and the breaking and reconstruction of H-bond interactions with the organic CH3NH+3 unit. The stereochemical effect of the lone electron pair of the Sn2+ ion is clear in the SnBr6 octahedral distortion. Diffuse reflectance UV/Vis spectroscopy yields an optical gap of ∼2.1 eV, in agreement with ab- initio calculations. A Seebeck coefficient of ∼2000 μV K-1 is determined near RT, which is one order of magnitude higher than those reported for other halide perovskites. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-04 |
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/11336/171878 Lopez, Carlos Alberto; Abia, Carmen; Gainza, Javier; Kayser, Paula; Nemes, Norbert; et al.; Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry; Royal Society of Chemistry; Materials Advances; 2; 11; 4-2021; 3620-3628 2633-5409 CONICET Digital CONICET |
url |
http://hdl.handle.net/11336/171878 |
identifier_str_mv |
Lopez, Carlos Alberto; Abia, Carmen; Gainza, Javier; Kayser, Paula; Nemes, Norbert; et al.; Structural evolution, optical gap and thermoelectric properties of CH3NH3SnBr3 hybrid perovskite, prepared by mechanochemistry; Royal Society of Chemistry; Materials Advances; 2; 11; 4-2021; 3620-3628 2633-5409 CONICET Digital CONICET |
dc.language.none.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2021/MA/D1MA00196E info:eu-repo/semantics/altIdentifier/doi/10.1039/D1MA00196E |
dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess https://creativecommons.org/licenses/by-nc/2.5/ar/ |
eu_rights_str_mv |
openAccess |
rights_invalid_str_mv |
https://creativecommons.org/licenses/by-nc/2.5/ar/ |
dc.format.none.fl_str_mv |
application/pdf application/pdf |
dc.publisher.none.fl_str_mv |
Royal Society of Chemistry |
publisher.none.fl_str_mv |
Royal Society of Chemistry |
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 |
_version_ |
1844613112743854080 |
score |
13.070432 |