Charged lithium adsorption on pristine and defective silicene: A theoretical study

Autores
Juan, Julián; Fernández Werner, L.; Bechthold, Pablo Ignacio; Villarreal Murúa, Julián Antonio; Gaztañaga, Francisco; Jasen, Paula Verónica; Faccio, Ricardo; Gonzalez, Estela Andrea
Año de publicación
2022
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
We investigated by first principle calculations the adsorption of Li q (q = -1, 0 or +1) on a silicene single layer. Pristine and three different defective silicene configurations with and without Li doping were studied: single vacancy (SV), double vacancy (DV) and Stone-Wales (STW). Structural studies and the adsorption energies of various sites were obtained and compared in order to understand the stability of the Li on the surface. Moreover, electronic structure and charge density difference analysis were performed before and after adsorption at the most stables sites, which showed the presence of a magnetic moment in the undoped SV system, the displacement of the Fermi level produced by Li doping and a charge transfer from Li to the surface. Additionally, quantum capacity (QC) and charge density studies were performed on these systems. This analysis showed that the generation of defects and doping improves the QC of silicene in positive bias, because of the existence of 3p orbital in the zone of the defect. Consequently, the innovative calculations performed in this work of charged lithium doping on silicene can be used for future comparison with experimental studies of this Li-ion battery anode material candidate.
Fil: Juan, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Fernández Werner, L.. Universidad de la República; Uruguay
Fil: Bechthold, Pablo Ignacio. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Villarreal Murúa, Julián Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Gaztañaga, Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Jasen, Paula Verónica. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Faccio, Ricardo. Universidad de la República; Uruguay
Fil: Gonzalez, Estela Andrea. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Materia
SILICENE
DEFECT
LITHIUM
CHARGED LI-ION
DFT
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/203687
Acceder
id CONICETDig_68591ec3d389106538d36a766ce59416
oai_identifier_str oai:ri.conicet.gov.ar:11336/203687
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Charged lithium adsorption on pristine and defective silicene: A theoretical studyJuan, JuliánFernández Werner, L.Bechthold, Pablo IgnacioVillarreal Murúa, Julián AntonioGaztañaga, FranciscoJasen, Paula VerónicaFaccio, RicardoGonzalez, Estela AndreaSILICENEDEFECTLITHIUMCHARGED LI-IONDFThttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1We investigated by first principle calculations the adsorption of Li q (q = -1, 0 or +1) on a silicene single layer. Pristine and three different defective silicene configurations with and without Li doping were studied: single vacancy (SV), double vacancy (DV) and Stone-Wales (STW). Structural studies and the adsorption energies of various sites were obtained and compared in order to understand the stability of the Li on the surface. Moreover, electronic structure and charge density difference analysis were performed before and after adsorption at the most stables sites, which showed the presence of a magnetic moment in the undoped SV system, the displacement of the Fermi level produced by Li doping and a charge transfer from Li to the surface. Additionally, quantum capacity (QC) and charge density studies were performed on these systems. This analysis showed that the generation of defects and doping improves the QC of silicene in positive bias, because of the existence of 3p orbital in the zone of the defect. Consequently, the innovative calculations performed in this work of charged lithium doping on silicene can be used for future comparison with experimental studies of this Li-ion battery anode material candidate.Fil: Juan, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Fernández Werner, L.. Universidad de la República; UruguayFil: Bechthold, Pablo Ignacio. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Villarreal Murúa, Julián Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Gaztañaga, Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; ArgentinaFil: Jasen, Paula Verónica. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaFil: Faccio, Ricardo. Universidad de la República; UruguayFil: Gonzalez, Estela Andrea. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; ArgentinaIOP Publishing2022-06info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/203687Juan, Julián; Fernández Werner, L.; Bechthold, Pablo Ignacio; Villarreal Murúa, Julián Antonio; Gaztañaga, Francisco; et al.; Charged lithium adsorption on pristine and defective silicene: A theoretical study; IOP Publishing; Journal of Physics: Condensed Matter; 34; 24; 6-2022; 1-170953-8984CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/1361-648X/ac630ainfo:eu-repo/semantics/altIdentifier/doi/10.1088/1361-648X/ac630ainfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-03T10:02:27Zoai:ri.conicet.gov.ar:11336/203687instacron: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:34982025-09-03 10:02:27.755CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Charged lithium adsorption on pristine and defective silicene: A theoretical study
title Charged lithium adsorption on pristine and defective silicene: A theoretical study
spellingShingle Charged lithium adsorption on pristine and defective silicene: A theoretical study
Juan, Julián
SILICENE
DEFECT
LITHIUM
CHARGED LI-ION
DFT
title_short Charged lithium adsorption on pristine and defective silicene: A theoretical study
title_full Charged lithium adsorption on pristine and defective silicene: A theoretical study
title_fullStr Charged lithium adsorption on pristine and defective silicene: A theoretical study
title_full_unstemmed Charged lithium adsorption on pristine and defective silicene: A theoretical study
title_sort Charged lithium adsorption on pristine and defective silicene: A theoretical study
dc.creator.none.fl_str_mv Juan, Julián
Fernández Werner, L.
Bechthold, Pablo Ignacio
Villarreal Murúa, Julián Antonio
Gaztañaga, Francisco
Jasen, Paula Verónica
Faccio, Ricardo
Gonzalez, Estela Andrea
author Juan, Julián
author_facet Juan, Julián
Fernández Werner, L.
Bechthold, Pablo Ignacio
Villarreal Murúa, Julián Antonio
Gaztañaga, Francisco
Jasen, Paula Verónica
Faccio, Ricardo
Gonzalez, Estela Andrea
author_role author
author2 Fernández Werner, L.
Bechthold, Pablo Ignacio
Villarreal Murúa, Julián Antonio
Gaztañaga, Francisco
Jasen, Paula Verónica
Faccio, Ricardo
Gonzalez, Estela Andrea
author2_role author
author
author
author
author
author
author
dc.subject.none.fl_str_mv SILICENE
DEFECT
LITHIUM
CHARGED LI-ION
DFT
topic SILICENE
DEFECT
LITHIUM
CHARGED LI-ION
DFT
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv We investigated by first principle calculations the adsorption of Li q (q = -1, 0 or +1) on a silicene single layer. Pristine and three different defective silicene configurations with and without Li doping were studied: single vacancy (SV), double vacancy (DV) and Stone-Wales (STW). Structural studies and the adsorption energies of various sites were obtained and compared in order to understand the stability of the Li on the surface. Moreover, electronic structure and charge density difference analysis were performed before and after adsorption at the most stables sites, which showed the presence of a magnetic moment in the undoped SV system, the displacement of the Fermi level produced by Li doping and a charge transfer from Li to the surface. Additionally, quantum capacity (QC) and charge density studies were performed on these systems. This analysis showed that the generation of defects and doping improves the QC of silicene in positive bias, because of the existence of 3p orbital in the zone of the defect. Consequently, the innovative calculations performed in this work of charged lithium doping on silicene can be used for future comparison with experimental studies of this Li-ion battery anode material candidate.
Fil: Juan, Julián. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Fernández Werner, L.. Universidad de la República; Uruguay
Fil: Bechthold, Pablo Ignacio. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Villarreal Murúa, Julián Antonio. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Gaztañaga, Francisco. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina. Universidad Nacional del Sur. Departamento de Física; Argentina
Fil: Jasen, Paula Verónica. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
Fil: Faccio, Ricardo. Universidad de la República; Uruguay
Fil: Gonzalez, Estela Andrea. Universidad Nacional del Sur. Departamento de Física; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Bahía Blanca. Instituto de Física del Sur. Universidad Nacional del Sur. Departamento de Física. Instituto de Física del Sur; Argentina
description We investigated by first principle calculations the adsorption of Li q (q = -1, 0 or +1) on a silicene single layer. Pristine and three different defective silicene configurations with and without Li doping were studied: single vacancy (SV), double vacancy (DV) and Stone-Wales (STW). Structural studies and the adsorption energies of various sites were obtained and compared in order to understand the stability of the Li on the surface. Moreover, electronic structure and charge density difference analysis were performed before and after adsorption at the most stables sites, which showed the presence of a magnetic moment in the undoped SV system, the displacement of the Fermi level produced by Li doping and a charge transfer from Li to the surface. Additionally, quantum capacity (QC) and charge density studies were performed on these systems. This analysis showed that the generation of defects and doping improves the QC of silicene in positive bias, because of the existence of 3p orbital in the zone of the defect. Consequently, the innovative calculations performed in this work of charged lithium doping on silicene can be used for future comparison with experimental studies of this Li-ion battery anode material candidate.
publishDate 2022
dc.date.none.fl_str_mv 2022-06
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/11336/203687
Juan, Julián; Fernández Werner, L.; Bechthold, Pablo Ignacio; Villarreal Murúa, Julián Antonio; Gaztañaga, Francisco; et al.; Charged lithium adsorption on pristine and defective silicene: A theoretical study; IOP Publishing; Journal of Physics: Condensed Matter; 34; 24; 6-2022; 1-17
0953-8984
CONICET Digital
CONICET
url http://hdl.handle.net/11336/203687
identifier_str_mv Juan, Julián; Fernández Werner, L.; Bechthold, Pablo Ignacio; Villarreal Murúa, Julián Antonio; Gaztañaga, Francisco; et al.; Charged lithium adsorption on pristine and defective silicene: A theoretical study; IOP Publishing; Journal of Physics: Condensed Matter; 34; 24; 6-2022; 1-17
0953-8984
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://iopscience.iop.org/article/10.1088/1361-648X/ac630a
info:eu-repo/semantics/altIdentifier/doi/10.1088/1361-648X/ac630a
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv IOP Publishing
publisher.none.fl_str_mv IOP Publishing
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
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score 13.13397

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