Modifying electronic properties of ICBA through chemical substitutions for solar cell applications
Autor(a) principal: | |
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Data de Publicação: | 2017 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1007/s11224-017-0916-0 http://hdl.handle.net/11449/178639 |
Resumo: | Fullerene derivatives are the most widely used type of acceptor material in the organic solar cells (OSCs) active layers, but there are still some problems to be overcome, such as increased solubility and adjustment of the frontier electronic levels for a better combination with the donor materials in the active layer. Chemical modification of the materials already employed in active layers is an interesting way to vary the electronic properties in order to find new materials, because it is possible, in principle, to tune the intrinsic properties of the material aiming to improve the solar cell efficiency. Thus, we studied theoretically the effect caused by chemical substitutions on the electronic properties of the ICBA, one of the fullerene derivatives employed in OSCs. Geometry optimizations and electronic structure data were obtained by DFT/PBE/6-311G(d,p) calculations for 13 ICBA derivatives. We show that by chemical substitutions of ICBA, it is possible to modify the energies of the frontier electronic levels, increase the solubility, and find new derivatives that show improvements in open circuit voltage and morphology of the active layer, potentially bringing better efficiency for OSCs. |
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Modifying electronic properties of ICBA through chemical substitutions for solar cell applicationsChemical modificationsComputational modelingEngineering of electronic propertiesICBAOrganic solar cellsFullerene derivatives are the most widely used type of acceptor material in the organic solar cells (OSCs) active layers, but there are still some problems to be overcome, such as increased solubility and adjustment of the frontier electronic levels for a better combination with the donor materials in the active layer. Chemical modification of the materials already employed in active layers is an interesting way to vary the electronic properties in order to find new materials, because it is possible, in principle, to tune the intrinsic properties of the material aiming to improve the solar cell efficiency. Thus, we studied theoretically the effect caused by chemical substitutions on the electronic properties of the ICBA, one of the fullerene derivatives employed in OSCs. Geometry optimizations and electronic structure data were obtained by DFT/PBE/6-311G(d,p) calculations for 13 ICBA derivatives. We show that by chemical substitutions of ICBA, it is possible to modify the energies of the frontier electronic levels, increase the solubility, and find new derivatives that show improvements in open circuit voltage and morphology of the active layer, potentially bringing better efficiency for OSCs.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)UNESP - Univ Estadual Paulista POSMAT - Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, Av. Eng. Luiz Edmundo Carrijo Coube 14-01UNESP - Univ Estadual Paulista Graduação em Física FC - Faculdade de Ciências, Av. Eng. Luiz Edmundo Carrijo Coube 14-01DF-FC UNESP - Univ Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01UNESP - Univ Estadual Paulista POSMAT - Programa de Pós-Graduação em Ciência e Tecnologia de Materiais, Av. Eng. Luiz Edmundo Carrijo Coube 14-01UNESP - Univ Estadual Paulista Graduação em Física FC - Faculdade de Ciências, Av. Eng. Luiz Edmundo Carrijo Coube 14-01DF-FC UNESP - Univ Estadual Paulista, Av. Eng. Luiz Edmundo Carrijo Coube 14-01FAPESP: 2012/21983-0FAPESP: 2014/20410-1Universidade Estadual Paulista (Unesp)Oliveira, Eliezer Fernando [UNESP]Silva, Lucas Castorino [UNESP]Lavarda, Francisco Carlos [UNESP]2018-12-11T17:31:26Z2018-12-11T17:31:26Z2017-08-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article1133-1140application/pdfhttp://dx.doi.org/10.1007/s11224-017-0916-0Structural Chemistry, v. 28, n. 4, p. 1133-1140, 2017.1040-0400http://hdl.handle.net/11449/17863910.1007/s11224-017-0916-02-s2.0-850122021842-s2.0-85012202184.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengStructural Chemistry0,504info:eu-repo/semantics/openAccess2024-04-25T17:40:00Zoai:repositorio.unesp.br:11449/178639Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T19:43:13.325679Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Modifying electronic properties of ICBA through chemical substitutions for solar cell applications |
title |
Modifying electronic properties of ICBA through chemical substitutions for solar cell applications |
spellingShingle |
Modifying electronic properties of ICBA through chemical substitutions for solar cell applications Oliveira, Eliezer Fernando [UNESP] Chemical modifications Computational modeling Engineering of electronic properties ICBA Organic solar cells |
title_short |
Modifying electronic properties of ICBA through chemical substitutions for solar cell applications |
title_full |
Modifying electronic properties of ICBA through chemical substitutions for solar cell applications |
title_fullStr |
Modifying electronic properties of ICBA through chemical substitutions for solar cell applications |
title_full_unstemmed |
Modifying electronic properties of ICBA through chemical substitutions for solar cell applications |
title_sort |
Modifying electronic properties of ICBA through chemical substitutions for solar cell applications |
author |
Oliveira, Eliezer Fernando [UNESP] |
author_facet |
Oliveira, Eliezer Fernando [UNESP] Silva, Lucas Castorino [UNESP] Lavarda, Francisco Carlos [UNESP] |
author_role |
author |
author2 |
Silva, Lucas Castorino [UNESP] Lavarda, Francisco Carlos [UNESP] |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) |
dc.contributor.author.fl_str_mv |
Oliveira, Eliezer Fernando [UNESP] Silva, Lucas Castorino [UNESP] Lavarda, Francisco Carlos [UNESP] |
dc.subject.por.fl_str_mv |
Chemical modifications Computational modeling Engineering of electronic properties ICBA Organic solar cells |
topic |
Chemical modifications Computational modeling Engineering of electronic properties ICBA Organic solar cells |
description |
Fullerene derivatives are the most widely used type of acceptor material in the organic solar cells (OSCs) active layers, but there are still some problems to be overcome, such as increased solubility and adjustment of the frontier electronic levels for a better combination with the donor materials in the active layer. Chemical modification of the materials already employed in active layers is an interesting way to vary the electronic properties in order to find new materials, because it is possible, in principle, to tune the intrinsic properties of the material aiming to improve the solar cell efficiency. Thus, we studied theoretically the effect caused by chemical substitutions on the electronic properties of the ICBA, one of the fullerene derivatives employed in OSCs. Geometry optimizations and electronic structure data were obtained by DFT/PBE/6-311G(d,p) calculations for 13 ICBA derivatives. We show that by chemical substitutions of ICBA, it is possible to modify the energies of the frontier electronic levels, increase the solubility, and find new derivatives that show improvements in open circuit voltage and morphology of the active layer, potentially bringing better efficiency for OSCs. |
publishDate |
2017 |
dc.date.none.fl_str_mv |
2017-08-01 2018-12-11T17:31:26Z 2018-12-11T17:31:26Z |
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://dx.doi.org/10.1007/s11224-017-0916-0 Structural Chemistry, v. 28, n. 4, p. 1133-1140, 2017. 1040-0400 http://hdl.handle.net/11449/178639 10.1007/s11224-017-0916-0 2-s2.0-85012202184 2-s2.0-85012202184.pdf |
url |
http://dx.doi.org/10.1007/s11224-017-0916-0 http://hdl.handle.net/11449/178639 |
identifier_str_mv |
Structural Chemistry, v. 28, n. 4, p. 1133-1140, 2017. 1040-0400 10.1007/s11224-017-0916-0 2-s2.0-85012202184 2-s2.0-85012202184.pdf |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Structural Chemistry 0,504 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
1133-1140 application/pdf |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
_version_ |
1808129109381873664 |