Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , , , , , , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
Texto Completo: | http://hdl.handle.net/10316/96817 https://doi.org/10.1080/14786435.2021.1972178 |
Resumo: | First-principles calculations were performed jointly with muon-spin (µSR) spectroscopy experiments in order to examine the electrical activity of hydrogen in mixed-cation chalcopyrite Cu(In1−x,Gax)Se2 (CIGS) alloys and other related compounds commonly used as absorbers in solar-cell technology. The study targeted the range of Ga concentrations most relevant in typical solar cells. By means of a hybridfunctional approach the charge-transition levels of hydrogen were determined and the evolution of the defect pinning level, E(+/–), was monitored as a function of the Ga content. The use of E(+/–) as a metric of the charge-neutrality level allowed the alignment of band structures, thus providing the band offsets between the CuInSe2 compound and the CIGS alloys. The µSR measurements in both thin-film and bulk CIGS materials confirmed that the positively-charged state is the thermodynamically stable configuration of hydrogen for p-type conditions. The interpretation of the µSR data further addressed the existence of a metastable quasi-atomic neutral configuration that was resolved from the calculations and led to a formation model for muon implantation. |
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Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopyChalcopyrite solar cellsab initio calculationsHydrogenMuon spectroscopyFirst-principles calculations were performed jointly with muon-spin (µSR) spectroscopy experiments in order to examine the electrical activity of hydrogen in mixed-cation chalcopyrite Cu(In1−x,Gax)Se2 (CIGS) alloys and other related compounds commonly used as absorbers in solar-cell technology. The study targeted the range of Ga concentrations most relevant in typical solar cells. By means of a hybridfunctional approach the charge-transition levels of hydrogen were determined and the evolution of the defect pinning level, E(+/–), was monitored as a function of the Ga content. The use of E(+/–) as a metric of the charge-neutrality level allowed the alignment of band structures, thus providing the band offsets between the CuInSe2 compound and the CIGS alloys. The µSR measurements in both thin-film and bulk CIGS materials confirmed that the positively-charged state is the thermodynamically stable configuration of hydrogen for p-type conditions. The interpretation of the µSR data further addressed the existence of a metastable quasi-atomic neutral configuration that was resolved from the calculations and led to a formation model for muon implantation.Taylor & Francis2021info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://hdl.handle.net/10316/96817https://doi.org/10.1080/14786435.2021.1972178http://hdl.handle.net/10316/96817https://doi.org/10.1080/14786435.2021.1972178eng1478-64351478-6443Marinopoulos, A. G.Vilão, R. C.Alberto, H. V.Ribeiro, E. F. M.Gil, J. M.Mengyan, P. W.Goeks, M. R.Kauk-Kuusik, M.Lord, J. S.info:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2022-05-25T06:27:33Zoai:estudogeral.uc.pt:10316/96817Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T21:14:59.266178Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse |
dc.title.none.fl_str_mv |
Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy |
title |
Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy |
spellingShingle |
Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy Marinopoulos, A. G. Chalcopyrite solar cells ab initio calculations Hydrogen Muon spectroscopy |
title_short |
Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy |
title_full |
Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy |
title_fullStr |
Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy |
title_full_unstemmed |
Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy |
title_sort |
Hydrogen states in mixed-cation CuIn(1−x)GaxSe2 chalcopyrite alloys: a combined study by first-principles density-functional calculations and muon-spin spectroscopy |
author |
Marinopoulos, A. G. |
author_facet |
Marinopoulos, A. G. Vilão, R. C. Alberto, H. V. Ribeiro, E. F. M. Gil, J. M. Mengyan, P. W. Goeks, M. R. Kauk-Kuusik, M. Lord, J. S. |
author_role |
author |
author2 |
Vilão, R. C. Alberto, H. V. Ribeiro, E. F. M. Gil, J. M. Mengyan, P. W. Goeks, M. R. Kauk-Kuusik, M. Lord, J. S. |
author2_role |
author author author author author author author author |
dc.contributor.author.fl_str_mv |
Marinopoulos, A. G. Vilão, R. C. Alberto, H. V. Ribeiro, E. F. M. Gil, J. M. Mengyan, P. W. Goeks, M. R. Kauk-Kuusik, M. Lord, J. S. |
dc.subject.por.fl_str_mv |
Chalcopyrite solar cells ab initio calculations Hydrogen Muon spectroscopy |
topic |
Chalcopyrite solar cells ab initio calculations Hydrogen Muon spectroscopy |
description |
First-principles calculations were performed jointly with muon-spin (µSR) spectroscopy experiments in order to examine the electrical activity of hydrogen in mixed-cation chalcopyrite Cu(In1−x,Gax)Se2 (CIGS) alloys and other related compounds commonly used as absorbers in solar-cell technology. The study targeted the range of Ga concentrations most relevant in typical solar cells. By means of a hybridfunctional approach the charge-transition levels of hydrogen were determined and the evolution of the defect pinning level, E(+/–), was monitored as a function of the Ga content. The use of E(+/–) as a metric of the charge-neutrality level allowed the alignment of band structures, thus providing the band offsets between the CuInSe2 compound and the CIGS alloys. The µSR measurements in both thin-film and bulk CIGS materials confirmed that the positively-charged state is the thermodynamically stable configuration of hydrogen for p-type conditions. The interpretation of the µSR data further addressed the existence of a metastable quasi-atomic neutral configuration that was resolved from the calculations and led to a formation model for muon implantation. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://hdl.handle.net/10316/96817 https://doi.org/10.1080/14786435.2021.1972178 http://hdl.handle.net/10316/96817 https://doi.org/10.1080/14786435.2021.1972178 |
url |
http://hdl.handle.net/10316/96817 https://doi.org/10.1080/14786435.2021.1972178 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
1478-6435 1478-6443 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.publisher.none.fl_str_mv |
Taylor & Francis |
publisher.none.fl_str_mv |
Taylor & Francis |
dc.source.none.fl_str_mv |
reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação instacron:RCAAP |
instname_str |
Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
instacron_str |
RCAAP |
institution |
RCAAP |
reponame_str |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
collection |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) |
repository.name.fl_str_mv |
Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação |
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1799134047456198656 |