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dc.contributor.author
Senno, Maximiliano Alejandro
dc.contributor.author
Tinte, Silvia Noemi
dc.date.available
2020-11-26T15:05:16Z
dc.date.issued
2019-06
dc.identifier.citation
Senno, Maximiliano Alejandro; Tinte, Silvia Noemi; Atomic-level description of the CH3NH3PbI3 perovskite solar cell absorber surface; Elsevier Ltd; Materials Today: Proceedings; 14; 6-2019; 181-184
dc.identifier.issn
2214-7853
dc.identifier.uri
http://hdl.handle.net/11336/119109
dc.description.abstract
Methylammonium lead halide CH3NH3PbI3 (MAPI)-based hybrid organic-inorganic perovskite has recently emerged as a promising solar photovoltaic absorber exhibiting an energy conversion efficiency higher than 20 %. An atomic-level description of a clean MAPI surface is a first step to understand its behavior when interfaced with oxides o molecules. Here, we perform classical molecular dynamics simulations of MAPI by using a MYP force field which was derived from ab initio calculations by Mattoni et al. The slab method is applied to model a thin film with two (001) PbI2-terminated surfaces. Temperature evolution of the structural properties are reported, analyzing in particular the changes of the orientations of the MA+cations at the surface and along the growth direction.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier Ltd
dc.rights
info:eu-repo/semantics/restrictedAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
HYBRID PEROVSKITE
dc.subject
MOLECULAR DYNAMICS
dc.subject
SOLAR CELL
dc.subject.classification
Física de los Materiales Condensados
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Ciencias Físicas
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CIENCIAS NATURALES Y EXACTAS
dc.title
Atomic-level description of the CH3NH3PbI3 perovskite solar cell absorber surface
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2020-11-25T17:32:22Z
dc.journal.volume
14
dc.journal.pagination
181-184
dc.journal.pais
Países Bajos
dc.description.fil
Fil: Senno, Maximiliano Alejandro. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
dc.description.fil
Fil: Tinte, Silvia Noemi. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Física del Litoral. Universidad Nacional del Litoral. Instituto de Física del Litoral; Argentina
dc.journal.title
Materials Today: Proceedings
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1016/j.matpr.2019.05.081
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