Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation
Autor(a) principal: | |
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Data de Publicação: | 2019 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1007/s00894-019-3958-y http://hdl.handle.net/11449/190141 |
Resumo: | In this work, 27 new quinoline-derivative dyes were proposed, and their geometries, electronic structures, and absorption spectra were investigated using density functional theory (DFT) calculations. An important feature found in most of the new compounds was that the lowest unoccupied molecular orbital (LUMO) was above the TiO2 conduction band, facilitating electron transfer from the excited dye to the semiconductor. The energy of the highest occupied molecular orbital (HOMO) was below the reduction potential energy of the electrolyte (I−/I3−), improving the charge regeneration process after photooxidation. Here we present compounds with a small band gap, favorable absorption properties, a D-π-A-type structure that exhibits maximum absorption above 540 nm, and a high light harvesting efficiency (LHE > 0.78). The results show that the compounds D1C, D2C, D3C, and R3C could be used as dye sensitizers for dye-sensitized solar cells (DSSCs). |
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Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigationDFTPush-pull moleculesQuinoline derivativesIn this work, 27 new quinoline-derivative dyes were proposed, and their geometries, electronic structures, and absorption spectra were investigated using density functional theory (DFT) calculations. An important feature found in most of the new compounds was that the lowest unoccupied molecular orbital (LUMO) was above the TiO2 conduction band, facilitating electron transfer from the excited dye to the semiconductor. The energy of the highest occupied molecular orbital (HOMO) was below the reduction potential energy of the electrolyte (I−/I3−), improving the charge regeneration process after photooxidation. Here we present compounds with a small band gap, favorable absorption properties, a D-π-A-type structure that exhibits maximum absorption above 540 nm, and a high light harvesting efficiency (LHE > 0.78). The results show that the compounds D1C, D2C, D3C, and R3C could be used as dye sensitizers for dye-sensitized solar cells (DSSCs).Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)School of Sciences Department of Chemistry São Paulo State University (UNESP)Group of Organic Solids and New Materials (GSONM) Gleb Wataghin Institute of Physics (IFGW) Department of Applied Physics University of Campinas (UNICAMP)Center for Computational Engineering and Sciences (CCES) University of Campinas (UNICAMP)School of Sciences Department of Physics São Paulo State University (UNESP)School of Sciences Department of Chemistry São Paulo State University (UNESP)School of Sciences Department of Physics São Paulo State University (UNESP)FAPESP: 2012/21983-0FAPESP: 2012/24199-8FAPESP: 2013/08697-0FAPESP: 2014/20410-1FAPESP: 2015/00615-0FAPESP: 2016/01599-1FAPESP: 2016/18499-0CNPq: 302753/2015-0Universidade Estadual Paulista (Unesp)Universidade Estadual de Campinas (UNICAMP)dos Santos, Giovanny Carvalho [UNESP]Oliveira, Eliezer FernandoLavarda, Francisco Carlos [UNESP]da Silva-Filho, Luiz Carlos [UNESP]2019-10-06T17:03:37Z2019-10-06T17:03:37Z2019-03-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1007/s00894-019-3958-yJournal of Molecular Modeling, v. 25, n. 3, 2019.0948-50231610-2940http://hdl.handle.net/11449/19014110.1007/s00894-019-3958-y2-s2.0-85062093459Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengJournal of Molecular Modelinginfo:eu-repo/semantics/openAccess2024-04-25T17:39:40Zoai:repositorio.unesp.br:11449/190141Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-04-25T17:39:40Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation |
title |
Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation |
spellingShingle |
Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation dos Santos, Giovanny Carvalho [UNESP] DFT Push-pull molecules Quinoline derivatives |
title_short |
Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation |
title_full |
Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation |
title_fullStr |
Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation |
title_full_unstemmed |
Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation |
title_sort |
Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation |
author |
dos Santos, Giovanny Carvalho [UNESP] |
author_facet |
dos Santos, Giovanny Carvalho [UNESP] Oliveira, Eliezer Fernando Lavarda, Francisco Carlos [UNESP] da Silva-Filho, Luiz Carlos [UNESP] |
author_role |
author |
author2 |
Oliveira, Eliezer Fernando Lavarda, Francisco Carlos [UNESP] da Silva-Filho, Luiz Carlos [UNESP] |
author2_role |
author author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) Universidade Estadual de Campinas (UNICAMP) |
dc.contributor.author.fl_str_mv |
dos Santos, Giovanny Carvalho [UNESP] Oliveira, Eliezer Fernando Lavarda, Francisco Carlos [UNESP] da Silva-Filho, Luiz Carlos [UNESP] |
dc.subject.por.fl_str_mv |
DFT Push-pull molecules Quinoline derivatives |
topic |
DFT Push-pull molecules Quinoline derivatives |
description |
In this work, 27 new quinoline-derivative dyes were proposed, and their geometries, electronic structures, and absorption spectra were investigated using density functional theory (DFT) calculations. An important feature found in most of the new compounds was that the lowest unoccupied molecular orbital (LUMO) was above the TiO2 conduction band, facilitating electron transfer from the excited dye to the semiconductor. The energy of the highest occupied molecular orbital (HOMO) was below the reduction potential energy of the electrolyte (I−/I3−), improving the charge regeneration process after photooxidation. Here we present compounds with a small band gap, favorable absorption properties, a D-π-A-type structure that exhibits maximum absorption above 540 nm, and a high light harvesting efficiency (LHE > 0.78). The results show that the compounds D1C, D2C, D3C, and R3C could be used as dye sensitizers for dye-sensitized solar cells (DSSCs). |
publishDate |
2019 |
dc.date.none.fl_str_mv |
2019-10-06T17:03:37Z 2019-10-06T17:03:37Z 2019-03-01 |
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/s00894-019-3958-y Journal of Molecular Modeling, v. 25, n. 3, 2019. 0948-5023 1610-2940 http://hdl.handle.net/11449/190141 10.1007/s00894-019-3958-y 2-s2.0-85062093459 |
url |
http://dx.doi.org/10.1007/s00894-019-3958-y http://hdl.handle.net/11449/190141 |
identifier_str_mv |
Journal of Molecular Modeling, v. 25, n. 3, 2019. 0948-5023 1610-2940 10.1007/s00894-019-3958-y 2-s2.0-85062093459 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Journal of Molecular Modeling |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
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_ |
1799964768773079040 |