dc.creator | Montero-Alejo, Ana L. | es |
dc.creator | Silva-Portales, María José | es |
dc.creator | Lodeiro, Lucas | es |
dc.creator | Menéndez-Proupin, Eduardo | es |
dc.date.accessioned | 2024-06-18T09:29:46Z | |
dc.date.available | 2024-06-18T09:29:46Z | |
dc.date.issued | 2024-09 | |
dc.identifier.issn | 0022-3697 | es |
dc.identifier.issn | 1879-2553 | es |
dc.identifier.uri | https://hdl.handle.net/11441/160609 | |
dc.description.abstract | Halide-perovskite alloys that include cesium have achieved records of stability and efficiency in solar cells.
Controlling the surface composition, defects, and electronic properties guarantees interface stability and
improves performance. By using density functional theory and molecular dynamic simulations, we analyzed
which surface compositions of the formamidinium (FA) and cesium (Cs) lead iodide perovskite FA₁₋ₓCsₓPbl₃
with 25 and 50% of Cs become more stable than pure perovskites. Structural and electronic properties and
tolerance to defect formation were also evaluated. Surface energy calculations show that only the alloys with
25% Cs and F Al-enriched surfaces are more stable than pure FAPbl₃ ones. The most stable alloy surface shows
electronic energy levels similar to the FAPbl₃ perovskite, suggesting that this alloy may also be efficient for
charge transport in the cell. However, the presence of Cs on the alloy surface, although low, favors the
formation of FAI vacancies, which is detrimental to the stability of the perovskite. These results suggest
evaluating FA₁₋ₓCsₓPbl₃ alloys with small Cs compositions to mitigate the formation of defects or using
a passivation scherne. This study delivers valuable information for efficiency device improvement from the
perspective of interface stability. | es |
dc.format | application/pdf | es |
dc.format.extent | 10 p. | es |
dc.language.iso | eng | es |
dc.publisher | Elsevier | es |
dc.rights | Attribution-NonCommercial-NoDerivatives 4.0 Internacional | * |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/4.0/ | * |
dc.subject | A. Alloys | es |
dc.subject | D. Surface properties | es |
dc.subject | D. Thermodynamic properties | es |
dc.subject | D. Electronic structure | es |
dc.subject | D. Defects | es |
dc.title | Alloy [FA,Cs]PbI₃ perovskite surfaces. The role of surface cesium composition in stability and tolerance to defect formation | es |
dc.type | info:eu-repo/semantics/article | es |
dc.type.version | info:eu-repo/semantics/acceptedVersion | es |
dc.rights.accessRights | info:eu-repo/semantics/embargoedAccess | es |
dc.contributor.affiliation | Universidad de Sevilla. Departamento de Física Aplicada I | es |
dc.relation.projectID | ANID/CONICYT/FONDECYT Iniciación 11180984 | es |
dc.relation.projectID | CONICYT- FONDEQUIP – EQM180180 | es |
dc.date.embargoEndDate | 2025-10-01 | |
dc.relation.publisherversion | https://www.sciencedirect.com/science/article/pii/S0022369724002427?via%3Dihub | es |
dc.identifier.doi | 10.1016/j.jpcs.2024.112107 | es |
dc.contributor.group | Universidad de Sevilla. FQM401: Simulación y Aplicación de Materiales | es |
dc.journaltitle | Journal of Physics and Chemistry of Solids | es |
dc.publication.volumen | 192 | es |
dc.publication.issue | 112107 | es |
dc.contributor.funder | Agencia Nacional de Investigación y Desarrollo (ANID). Chile | es |
dc.contributor.funder | Comisión Nacional de Investigación Científica y Tecnológica (CONICYT). Chile | es |
dc.contributor.funder | Fondo Nacional de Desarrollo Científico y Tecnológico (FONDECYT). Chile | es |
dc.contributor.funder | Fondo de Equipamiento Científico y Tecnológico (FONDEQUIP). Chile | es |