dc.creator | Navas, Javier | es |
dc.creator | Sánchez Coronilla, Antonio | es |
dc.creator | Gallardo, Juan Jesús | es |
dc.creator | Martín Fernández, Elisa Isabel | es |
dc.creator | Cruz Hernández, Norge | es |
dc.creator | Alcántara, Rodrigo | es |
dc.creator | Fernández Lorenzo, Concha | es |
dc.creator | Martín Calleja, Joaquín | es |
dc.date.accessioned | 2018-11-13T20:20:23Z | |
dc.date.available | 2018-11-13T20:20:23Z | |
dc.date.issued | 2015 | |
dc.identifier.citation | Navas, J., Sánchez Coronilla, A., Gallardo, J.J., Martín Fernández, E.I., Cruz Hernández, N., Alcántara, R.,...,Martín Calleja, J. (2015). Revealing the role of Pb 2+ in the stability of organic–inorganic hybrid perovskite CH 3 NH 3 Pb 1− x Cd x I 3: an experimental and theoretical study. Physical Chemistry Chemical Physics, 17, 23886-23896. | |
dc.identifier.issn | 1463-9076 | es |
dc.identifier.uri | https://hdl.handle.net/11441/80133 | |
dc.description.abstract | This paper presents the synthesis of organic–inorganic hybrid perovskite CH3NH3Pb1−xCdxI3. The effect of incorporating Cd2+ or Pb2+ on the stability of the perovskite structure was analysed from a theoretical and experimental viewpoint. The XRD results showed that the tetragonal perovskite structure was formed for x values of up to 0.5, which seems to indicate that the presence of a considerable amount of Pb2+ is necessary to stabilise the structure. In turn, UV-Vis spectroscopy showed how the presence of Cd2+ led to a reduction in the optical band gap of the perovskite structure of up to 9% for CH3NH3Pb0.5Cd0.5I3 with regard to the MAPbI3 structure. Moreover, periodic-DFT calculations were performed to understand the effect of the increased concentration of Cd on the structural and electronic properties of MAPbI3 perovskites. The analysis of both the ELF and the non-covalent interaction (NCI) index show the important role played by the Pb2+ ions in stabilizing this kind of hybrid perovskite structures. Finally, the DOS analysis confirmed the experimental results obtained using UV-Vis spectroscopy. The theoretical band gap values decreased as the concentration of Cd increased. | es |
dc.description.sponsorship | Junta de Andalucía (P09- FQM-04938) | es |
dc.description.sponsorship | Fondo Europeo de Desarrollo Regional (FEDER) | es |
dc.description.sponsorship | Centro Informático Científico de Andalucía (CICA) | es |
dc.format | application/pdf | es |
dc.language.iso | eng | es |
dc.publisher | Royal Society of Chemistry | es |
dc.relation.ispartof | Physical Chemistry Chemical Physics, 17, 23886-23896. | |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.title | Revealing the role of Pb 2+ in the stability of organic–inorganic hybrid perovskite CH 3 NH 3 Pb 1− x Cd x I 3: an experimental and theoretical study | es |
dc.type | info:eu-repo/semantics/article | es |
dcterms.identifier | https://ror.org/03yxnpp24 | |
dc.type.version | info:eu-repo/semantics/acceptedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Ingeniería Química | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Física Aplicada I | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Química Física | es |
dc.relation.projectID | P09- FQM-04938 | es |
dc.relation.publisherversion | https://pubs.rsc.org/en/content/articlepdf/2015/cp/c5cp04009d | es |
dc.identifier.doi | 10.1039/c5cp04009d | es |
dc.contributor.group | Universidad de Sevilla. Grupo de Investigación: FQM-166 Simulación, Caracterización y Evolución de Materiales | es |
idus.format.extent | 11 p. | es |
idus.validador.nota | La fecha de embargo es desde que se publicó el artículo, no desde que se sube a idus. Estaba con embargo hasta 8/11/2019, pero en realidad ya han pasado los 12 meses de embargo del postprint porque el artículo es de 2015. | es |
dc.journaltitle | Physical Chemistry Chemical Physics | es |
dc.publication.volumen | 17 | es |
dc.publication.initialPage | 23886 | es |
dc.publication.endPage | 23896 | es |