Electronic structure of all-inorganic perovskites : Towards the design and modeling of solar cells

The need to obtain new sources of non-fossil energy, renewable and eco-friendly energy source, has prompted the research and development of new materials for photovoltaic cells with high efficiency and performance to harvest solar energy. In the last years, the study of all-inorganic perovskite...

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Detalles Bibliográficos
Autores principales: Saltos, H.B., Limousin, L., Olivera, L.M., Cappelletti, M.A., Gil Rebaza, A.V.
Formato: Documento de conferencia acceptedVersion
Lenguaje:Inglés
Publicado: Universidad Nacional de Trujillo
Materias:
Perovskites
Solar cells
Density Functional Theory
Band-gap
Machine learning
Acceso en línea:https://rid.unaj.edu.ar/handle/123456789/2862
Aporte de:
Repositorio Institucional de Acceso Abierto (RID UNAJ) de Universidad Nacional Arturo Jauretche
id I76-R191-123456789-2862
record_format dspace
spelling I76-R191-123456789-28622024-08-14T19:00:38Z Electronic structure of all-inorganic perovskites : Towards the design and modeling of solar cells Saltos, H.B. Limousin, L. Olivera, L.M. Cappelletti, M.A. Gil Rebaza, A.V. Perovskites Solar cells Density Functional Theory Band-gap Machine learning The need to obtain new sources of non-fossil energy, renewable and eco-friendly energy source, has prompted the research and development of new materials for photovoltaic cells with high efficiency and performance to harvest solar energy. In the last years, the study of all-inorganic perovskite compounds like CsPbA3 (A = Cl, Br, I) has increased as these are very good candidates with high efficiency for photovoltaic applications. However, these materials have the drawback of containing lead (Pb), which makes them highly toxic, both for the manufacturing process and for recycling or disposal processes. To obtain new perovskite-based materials with low concentration of Pb or Pb-free, compounds based on: CsGexPb1-xA3 and CsSnxPb1-xA3 (A = Cl, Br, I; 0 ≤ x ≤ 1) are a great alternative. For this reason, it is necessary to study some of their properties, such as energetic stability of the compound, photovoltaic efficiency, in-use lifetime, manufacturing cost, among others. This work focuses on the theoretical-computational studies of different physical properties for CsGexPb1-xA3 and CsSnxPb1-xA3 (A = Cl, Br, I; 0 ≤ x ≤ 1) compounds, such as formation energy, electronic structure, electronic band-gap and optical absorption spectra. For this purpose, we have performed a set of ab-initio calculations based on quantum mechanics in the framework of the Density Functional Theory, together with machine learning techniques. The results obtained allowed us to understand their physical processes to promote synthesis and characterization of new high-performance materials for solar cells, seeking to be a more “eco-friendly” alternative by using less Pb in them, or even compounds without Pb. Fil: Saltos, H. B.. Consejo Nacional de Investigaciones Científicas y Técnicas - Universidad Nacional de La Plata. Instituto de Investigaciones en Electrónica, Control y Procesamiento de Señales. Grupo de Control Aplicado (GCA); Argentina. Fil: Saltos, H. B.. Provincia de Buenos Aires. Comisión de Investigaciones Científicas; Argentina. Fil: Limousin, L.. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina. Fil: Olivera, L.M.. Provincia de Buenos Aires. Comisión de Investigaciones Científicas; Argentina. Fil: Olivera, L.M.. Universidad Nacional Arturo Jauretche. Programa de Tecnologías de la Información y la Comunicación (TIC) en Aplicaciones de Interés Social; Argentina. Fil: Cappelletti, M.A.. Consejo Nacional de Investigaciones Científicas y Técnicas - Universidad Nacional de La Plata. Instituto de Investigaciones en Electrónica, Control y Procesamiento de Señales. Grupo de Control Aplicado (GCA); Argentina. Fil: Cappelletti, M.A.. Universidad Nacional Arturo Jauretche. Programa de Tecnologías de la Información y la Comunicación (TIC) en Aplicaciones de Interés Social; Argentina. Fil: Gil Rebaza, A.V.. Universidad Nacional de La Plata. Facultad de Ciencias Exactas; Argentina. Fil: Gil Rebaza, A.V.. Instituto de Física La Plata; Argentina. info:eu-repo/semantics/conferenceObject info:ar-repo/semantics/documento de conferencia info:eu-repo/semantics/acceptedVersion https://rid.unaj.edu.ar/handle/123456789/2862 eng III Simposio Internacional de Nanociencia y Nanotecnología NANO 2021. Universidad Nacional de Trujillo (UNT), Perú info:eu-repo/semantics/other info:ar-repo/semantics/accesorestringido https://creativecommons.org/licenses/by-sa/4.0/ application/pdf Universidad Nacional de Trujillo
institution Universidad Nacional Arturo Jauretche
institution_str I-76
repository_str R-191
collection Repositorio Institucional de Acceso Abierto (RID UNAJ)
language Inglés
orig_language_str_mv eng
topic Perovskites
Solar cells
Density Functional Theory
Band-gap
Machine learning
spellingShingle Perovskites
Solar cells
Density Functional Theory
Band-gap
Machine learning
Saltos, H.B.
Limousin, L.
Olivera, L.M.
Cappelletti, M.A.
Gil Rebaza, A.V.
Electronic structure of all-inorganic perovskites : Towards the design and modeling of solar cells
topic_facet Perovskites
Solar cells
Density Functional Theory
Band-gap
Machine learning
description The need to obtain new sources of non-fossil energy, renewable and eco-friendly energy source, has prompted the research and development of new materials for photovoltaic cells with high efficiency and performance to harvest solar energy. In the last years, the study of all-inorganic perovskite compounds like CsPbA3 (A = Cl, Br, I) has increased as these are very good candidates with high efficiency for photovoltaic applications. However, these materials have the drawback of containing lead (Pb), which makes them highly toxic, both for the manufacturing process and for recycling or disposal processes. To obtain new perovskite-based materials with low concentration of Pb or Pb-free, compounds based on: CsGexPb1-xA3 and CsSnxPb1-xA3 (A = Cl, Br, I; 0 ≤ x ≤ 1) are a great alternative. For this reason, it is necessary to study some of their properties, such as energetic stability of the compound, photovoltaic efficiency, in-use lifetime, manufacturing cost, among others. This work focuses on the theoretical-computational studies of different physical properties for CsGexPb1-xA3 and CsSnxPb1-xA3 (A = Cl, Br, I; 0 ≤ x ≤ 1) compounds, such as formation energy, electronic structure, electronic band-gap and optical absorption spectra. For this purpose, we have performed a set of ab-initio calculations based on quantum mechanics in the framework of the Density Functional Theory, together with machine learning techniques. The results obtained allowed us to understand their physical processes to promote synthesis and characterization of new high-performance materials for solar cells, seeking to be a more “eco-friendly” alternative by using less Pb in them, or even compounds without Pb.
format Documento de conferencia
Documento de conferencia
acceptedVersion
author Saltos, H.B.
Limousin, L.
Olivera, L.M.
Cappelletti, M.A.
Gil Rebaza, A.V.
author_facet Saltos, H.B.
Limousin, L.
Olivera, L.M.
Cappelletti, M.A.
Gil Rebaza, A.V.
author_sort Saltos, H.B.
title Electronic structure of all-inorganic perovskites : Towards the design and modeling of solar cells
title_short Electronic structure of all-inorganic perovskites : Towards the design and modeling of solar cells
title_full Electronic structure of all-inorganic perovskites : Towards the design and modeling of solar cells
title_fullStr Electronic structure of all-inorganic perovskites : Towards the design and modeling of solar cells
title_full_unstemmed Electronic structure of all-inorganic perovskites : Towards the design and modeling of solar cells
title_sort electronic structure of all-inorganic perovskites : towards the design and modeling of solar cells
publisher Universidad Nacional de Trujillo
url https://rid.unaj.edu.ar/handle/123456789/2862
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