Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces

Autores
Arellano Ramirez, I. D.; Amaya Roncancio, S.; Gil Rebaza, Arles Víctor; Torres Ceron, D. A.; Cortes Osorio, J.A.; Restrepo Parra, E.
Año de publicación
2024
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Ab-initio calculations are conducted to investigate the structural properties, electronic structure, and thermodynamic stabilities of bulk and (001) surface systems of the GaAs semiconductor in its zinc-blende crystal phase. For the bulk case, we focus on the impact of substituting gallium atoms with M atoms (M = Al, In) at various concentrations (5.55 %, 11 %, and 22 %). We present the resulting structural parameters, along with the formation and substitutional energies associated with these substitutions. For surface systems, we explore indium (In) or aluminum (Al) substitutions at coverages of 0.25, 0.50, and 1.0 monolayers. This includes investigating the effects of substituting M atoms within the first atomic layer of the slabs. Ab-initio thermodynamic calculations reveal that high Al substitutions, in both bulk and surface, result in more favorable formation and surface energies. In contrast, In substitutions exhibit the opposite behavior, with increasing In content leading to less favorable energetics. Moreover, density of states analysis reveals that bulk systems maintained a semiconducting character, while all studied surface configurations exhibited a metallic electronic behavior. This study provides valuable insights into the influence of Al and In substitutions on the structural, electronic, and thermodynamic properties of GaAs, both in bulk and on the (001) surface.
Fil: Arellano Ramirez, I. D.. Universidad Tecnológica de Pereira. Facultad de Ciencias Basicas. Departamento de Física; Colombia
Fil: Amaya Roncancio, S.. Universidad Nacional de Colombia; Colombia
Fil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Torres Ceron, D. A.. Universidad Nacional de Colombia; Colombia
Fil: Cortes Osorio, J.A.. Universidad Nacional de Colombia; Colombia
Fil: Restrepo Parra, E.. Universidad Tecnológica de Pereira. Facultad de Ciencias Basicas. Departamento de Física; Colombia
Materia
SEMICONDUCTORS
DENSITY FUNCTIONAL CALCULATIONS
BAND GAPS
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/265931
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/265931
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfacesArellano Ramirez, I. D.Amaya Roncancio, S.Gil Rebaza, Arles VíctorTorres Ceron, D. A.Cortes Osorio, J.A.Restrepo Parra, E.SEMICONDUCTORSDENSITY FUNCTIONAL CALCULATIONSBAND GAPShttps://purl.org/becyt/ford/1.3https://purl.org/becyt/ford/1Ab-initio calculations are conducted to investigate the structural properties, electronic structure, and thermodynamic stabilities of bulk and (001) surface systems of the GaAs semiconductor in its zinc-blende crystal phase. For the bulk case, we focus on the impact of substituting gallium atoms with M atoms (M = Al, In) at various concentrations (5.55 %, 11 %, and 22 %). We present the resulting structural parameters, along with the formation and substitutional energies associated with these substitutions. For surface systems, we explore indium (In) or aluminum (Al) substitutions at coverages of 0.25, 0.50, and 1.0 monolayers. This includes investigating the effects of substituting M atoms within the first atomic layer of the slabs. Ab-initio thermodynamic calculations reveal that high Al substitutions, in both bulk and surface, result in more favorable formation and surface energies. In contrast, In substitutions exhibit the opposite behavior, with increasing In content leading to less favorable energetics. Moreover, density of states analysis reveals that bulk systems maintained a semiconducting character, while all studied surface configurations exhibited a metallic electronic behavior. This study provides valuable insights into the influence of Al and In substitutions on the structural, electronic, and thermodynamic properties of GaAs, both in bulk and on the (001) surface.Fil: Arellano Ramirez, I. D.. Universidad Tecnológica de Pereira. Facultad de Ciencias Basicas. Departamento de Física; ColombiaFil: Amaya Roncancio, S.. Universidad Nacional de Colombia; ColombiaFil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; ArgentinaFil: Torres Ceron, D. A.. Universidad Nacional de Colombia; ColombiaFil: Cortes Osorio, J.A.. Universidad Nacional de Colombia; ColombiaFil: Restrepo Parra, E.. Universidad Tecnológica de Pereira. Facultad de Ciencias Basicas. Departamento de Física; ColombiaElsevier2024-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/265931Arellano Ramirez, I. D.; Amaya Roncancio, S.; Gil Rebaza, Arles Víctor; Torres Ceron, D. A.; Cortes Osorio, J.A.; et al.; Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces; Elsevier; Materials Today Communications; 41; 12-2024; 1-192352-4928CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://linkinghub.elsevier.com/retrieve/pii/S2352492824025959info:eu-repo/semantics/altIdentifier/doi/10.1016/j.mtcomm.2024.110614info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:04:05Zoai:ri.conicet.gov.ar:11336/265931instacron: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:34982025-10-22 11:04:05.501CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces
title Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces
spellingShingle Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces
Arellano Ramirez, I. D.
SEMICONDUCTORS
DENSITY FUNCTIONAL CALCULATIONS
BAND GAPS
title_short Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces
title_full Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces
title_fullStr Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces
title_full_unstemmed Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces
title_sort Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces
dc.creator.none.fl_str_mv Arellano Ramirez, I. D.
Amaya Roncancio, S.
Gil Rebaza, Arles Víctor
Torres Ceron, D. A.
Cortes Osorio, J.A.
Restrepo Parra, E.
author Arellano Ramirez, I. D.
author_facet Arellano Ramirez, I. D.
Amaya Roncancio, S.
Gil Rebaza, Arles Víctor
Torres Ceron, D. A.
Cortes Osorio, J.A.
Restrepo Parra, E.
author_role author
author2 Amaya Roncancio, S.
Gil Rebaza, Arles Víctor
Torres Ceron, D. A.
Cortes Osorio, J.A.
Restrepo Parra, E.
author2_role author
author
author
author
author
dc.subject.none.fl_str_mv SEMICONDUCTORS
DENSITY FUNCTIONAL CALCULATIONS
BAND GAPS
topic SEMICONDUCTORS
DENSITY FUNCTIONAL CALCULATIONS
BAND GAPS
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.3
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Ab-initio calculations are conducted to investigate the structural properties, electronic structure, and thermodynamic stabilities of bulk and (001) surface systems of the GaAs semiconductor in its zinc-blende crystal phase. For the bulk case, we focus on the impact of substituting gallium atoms with M atoms (M = Al, In) at various concentrations (5.55 %, 11 %, and 22 %). We present the resulting structural parameters, along with the formation and substitutional energies associated with these substitutions. For surface systems, we explore indium (In) or aluminum (Al) substitutions at coverages of 0.25, 0.50, and 1.0 monolayers. This includes investigating the effects of substituting M atoms within the first atomic layer of the slabs. Ab-initio thermodynamic calculations reveal that high Al substitutions, in both bulk and surface, result in more favorable formation and surface energies. In contrast, In substitutions exhibit the opposite behavior, with increasing In content leading to less favorable energetics. Moreover, density of states analysis reveals that bulk systems maintained a semiconducting character, while all studied surface configurations exhibited a metallic electronic behavior. This study provides valuable insights into the influence of Al and In substitutions on the structural, electronic, and thermodynamic properties of GaAs, both in bulk and on the (001) surface.
Fil: Arellano Ramirez, I. D.. Universidad Tecnológica de Pereira. Facultad de Ciencias Basicas. Departamento de Física; Colombia
Fil: Amaya Roncancio, S.. Universidad Nacional de Colombia; Colombia
Fil: Gil Rebaza, Arles Víctor. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Instituto de Física La Plata. Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Instituto de Física La Plata; Argentina
Fil: Torres Ceron, D. A.. Universidad Nacional de Colombia; Colombia
Fil: Cortes Osorio, J.A.. Universidad Nacional de Colombia; Colombia
Fil: Restrepo Parra, E.. Universidad Tecnológica de Pereira. Facultad de Ciencias Basicas. Departamento de Física; Colombia
description Ab-initio calculations are conducted to investigate the structural properties, electronic structure, and thermodynamic stabilities of bulk and (001) surface systems of the GaAs semiconductor in its zinc-blende crystal phase. For the bulk case, we focus on the impact of substituting gallium atoms with M atoms (M = Al, In) at various concentrations (5.55 %, 11 %, and 22 %). We present the resulting structural parameters, along with the formation and substitutional energies associated with these substitutions. For surface systems, we explore indium (In) or aluminum (Al) substitutions at coverages of 0.25, 0.50, and 1.0 monolayers. This includes investigating the effects of substituting M atoms within the first atomic layer of the slabs. Ab-initio thermodynamic calculations reveal that high Al substitutions, in both bulk and surface, result in more favorable formation and surface energies. In contrast, In substitutions exhibit the opposite behavior, with increasing In content leading to less favorable energetics. Moreover, density of states analysis reveals that bulk systems maintained a semiconducting character, while all studied surface configurations exhibited a metallic electronic behavior. This study provides valuable insights into the influence of Al and In substitutions on the structural, electronic, and thermodynamic properties of GaAs, both in bulk and on the (001) surface.
publishDate 2024
dc.date.none.fl_str_mv 2024-12
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/11336/265931
Arellano Ramirez, I. D.; Amaya Roncancio, S.; Gil Rebaza, Arles Víctor; Torres Ceron, D. A.; Cortes Osorio, J.A.; et al.; Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces; Elsevier; Materials Today Communications; 41; 12-2024; 1-19
2352-4928
CONICET Digital
CONICET
url http://hdl.handle.net/11336/265931
identifier_str_mv Arellano Ramirez, I. D.; Amaya Roncancio, S.; Gil Rebaza, Arles Víctor; Torres Ceron, D. A.; Cortes Osorio, J.A.; et al.; Tailoring electronic structure and thermodynamic stability of (Al, In)-substituted GaAs: Ab-initio insights into bulk and (001) surfaces; Elsevier; Materials Today Communications; 41; 12-2024; 1-19
2352-4928
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://linkinghub.elsevier.com/retrieve/pii/S2352492824025959
info:eu-repo/semantics/altIdentifier/doi/10.1016/j.mtcomm.2024.110614
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Elsevier
publisher.none.fl_str_mv Elsevier
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 12.982451

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