Molecular modeling of low bandgap diblock co-oligomers with π-bridges for applications in photovoltaics
Autor(a) principal: | |
---|---|
Data de Publicação: | 2018 |
Outros Autores: | , , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1016/j.commatsci.2018.05.027 http://hdl.handle.net/11449/176345 |
Resumo: | Recently, the diblock co-oligomers concept, a new design method to obtain conjugated organic compounds for varied applications in photovoltaics was proposed. These materials combines the interesting properties of extended systems and the versatility of small molecules, leading to low bandgap materials with improved properties, such as adjustable open circuit voltages and promising optical responses. Aiming to evaluate possible improved routes for the design of such materials, in this report we present a study on the effect of π-bridges incorporation on the properties of diblock co-oligomers. Six different π-bridges were inserted between polythiofene (Th) and polypyrrol (Py) oligomers with five units, following the structure [Th]5-[π-bridge]-[Py]5. The geometry optimization and optical absorption studies were carried out in the density functional theory (DFT) and time dependent-DFT (TD-DFT) frameworks, respectively, using the B3LYP correlation-exchange functional and 6-31G(d,p) basis set. The results point out that compounds with improved opto-electronic properties can be obtained by an appropriated choice of the π-bridges. The possible improvements are associated with the higher delocalization of the π-systems on the molecules, reduction of the effective optical/electronic bandgaps, high optical transition probability between the new highest occupied and lowest unoccupied molecular levels (HOMO–LUMO), optimized charge transport properties and reduced exciton dissociation energies. |
id |
UNSP_d87477aeea31e09c320ee78d11e720a8 |
---|---|
oai_identifier_str |
oai:repositorio.unesp.br:11449/176345 |
network_acronym_str |
UNSP |
network_name_str |
Repositório Institucional da UNESP |
repository_id_str |
2946 |
spelling |
Molecular modeling of low bandgap diblock co-oligomers with π-bridges for applications in photovoltaicsElectronic structure calculationOligomeric systemPhotovoltaicsPolypyrrolPolythiopheneπ-bridgeRecently, the diblock co-oligomers concept, a new design method to obtain conjugated organic compounds for varied applications in photovoltaics was proposed. These materials combines the interesting properties of extended systems and the versatility of small molecules, leading to low bandgap materials with improved properties, such as adjustable open circuit voltages and promising optical responses. Aiming to evaluate possible improved routes for the design of such materials, in this report we present a study on the effect of π-bridges incorporation on the properties of diblock co-oligomers. Six different π-bridges were inserted between polythiofene (Th) and polypyrrol (Py) oligomers with five units, following the structure [Th]5-[π-bridge]-[Py]5. The geometry optimization and optical absorption studies were carried out in the density functional theory (DFT) and time dependent-DFT (TD-DFT) frameworks, respectively, using the B3LYP correlation-exchange functional and 6-31G(d,p) basis set. The results point out that compounds with improved opto-electronic properties can be obtained by an appropriated choice of the π-bridges. The possible improvements are associated with the higher delocalization of the π-systems on the molecules, reduction of the effective optical/electronic bandgaps, high optical transition probability between the new highest occupied and lowest unoccupied molecular levels (HOMO–LUMO), optimized charge transport properties and reduced exciton dissociation energies.Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)Universidade Estadual Paulista (UNESP) POSMAT – Programa de Pós-Graduação em Ciência e Tecnologia de Materiais Faculdade de CiênciasUniversidade Estadual Paulista (UNESP) Faculdade de CiênciasGrupo de Sólidos Orgânicos e Novos Materiais (GSONM) Instituto de Física Gleb Wataghin (IFGW) Universidade Estadual de Campinas (UNICAMP)Universidade Estadual Paulista (UNESP) Câmpus Experimental de ItapevaUniversidade Estadual Paulista (UNESP) POSMAT – Programa de Pós-Graduação em Ciência e Tecnologia de Materiais Faculdade de CiênciasUniversidade Estadual Paulista (UNESP) Faculdade de CiênciasUniversidade Estadual Paulista (UNESP) Câmpus Experimental de ItapevaFAPESP: 2012/21983-0FAPESP: 2014/20410-1FAPESP: 2016/18499-0CAPES: 23038.004680/2015-01CNPq: 448310/2014-7CAPES: 88881.068492/2014-01Universidade Estadual Paulista (Unesp)Universidade Estadual de Campinas (UNICAMP)Alves, Gabriel G.B. [UNESP]Oliveira, Eliezer F.Batagin-Neto, Augusto [UNESP]Lavarda, Francisco C. [UNESP]2018-12-11T17:20:24Z2018-12-11T17:20:24Z2018-09-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article12-19application/pdfhttp://dx.doi.org/10.1016/j.commatsci.2018.05.027Computational Materials Science, v. 152, p. 12-19.0927-0256http://hdl.handle.net/11449/17634510.1016/j.commatsci.2018.05.0272-s2.0-850472406772-s2.0-85047240677.pdfScopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengComputational Materials Science1,766info:eu-repo/semantics/openAccess2024-01-06T06:23:40Zoai:repositorio.unesp.br:11449/176345Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462024-08-05T22:13:56.372098Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Molecular modeling of low bandgap diblock co-oligomers with π-bridges for applications in photovoltaics |
title |
Molecular modeling of low bandgap diblock co-oligomers with π-bridges for applications in photovoltaics |
spellingShingle |
Molecular modeling of low bandgap diblock co-oligomers with π-bridges for applications in photovoltaics Alves, Gabriel G.B. [UNESP] Electronic structure calculation Oligomeric system Photovoltaics Polypyrrol Polythiophene π-bridge |
title_short |
Molecular modeling of low bandgap diblock co-oligomers with π-bridges for applications in photovoltaics |
title_full |
Molecular modeling of low bandgap diblock co-oligomers with π-bridges for applications in photovoltaics |
title_fullStr |
Molecular modeling of low bandgap diblock co-oligomers with π-bridges for applications in photovoltaics |
title_full_unstemmed |
Molecular modeling of low bandgap diblock co-oligomers with π-bridges for applications in photovoltaics |
title_sort |
Molecular modeling of low bandgap diblock co-oligomers with π-bridges for applications in photovoltaics |
author |
Alves, Gabriel G.B. [UNESP] |
author_facet |
Alves, Gabriel G.B. [UNESP] Oliveira, Eliezer F. Batagin-Neto, Augusto [UNESP] Lavarda, Francisco C. [UNESP] |
author_role |
author |
author2 |
Oliveira, Eliezer F. Batagin-Neto, Augusto [UNESP] Lavarda, Francisco C. [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 |
Alves, Gabriel G.B. [UNESP] Oliveira, Eliezer F. Batagin-Neto, Augusto [UNESP] Lavarda, Francisco C. [UNESP] |
dc.subject.por.fl_str_mv |
Electronic structure calculation Oligomeric system Photovoltaics Polypyrrol Polythiophene π-bridge |
topic |
Electronic structure calculation Oligomeric system Photovoltaics Polypyrrol Polythiophene π-bridge |
description |
Recently, the diblock co-oligomers concept, a new design method to obtain conjugated organic compounds for varied applications in photovoltaics was proposed. These materials combines the interesting properties of extended systems and the versatility of small molecules, leading to low bandgap materials with improved properties, such as adjustable open circuit voltages and promising optical responses. Aiming to evaluate possible improved routes for the design of such materials, in this report we present a study on the effect of π-bridges incorporation on the properties of diblock co-oligomers. Six different π-bridges were inserted between polythiofene (Th) and polypyrrol (Py) oligomers with five units, following the structure [Th]5-[π-bridge]-[Py]5. The geometry optimization and optical absorption studies were carried out in the density functional theory (DFT) and time dependent-DFT (TD-DFT) frameworks, respectively, using the B3LYP correlation-exchange functional and 6-31G(d,p) basis set. The results point out that compounds with improved opto-electronic properties can be obtained by an appropriated choice of the π-bridges. The possible improvements are associated with the higher delocalization of the π-systems on the molecules, reduction of the effective optical/electronic bandgaps, high optical transition probability between the new highest occupied and lowest unoccupied molecular levels (HOMO–LUMO), optimized charge transport properties and reduced exciton dissociation energies. |
publishDate |
2018 |
dc.date.none.fl_str_mv |
2018-12-11T17:20:24Z 2018-12-11T17:20:24Z 2018-09-01 |
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/10.1016/j.commatsci.2018.05.027 Computational Materials Science, v. 152, p. 12-19. 0927-0256 http://hdl.handle.net/11449/176345 10.1016/j.commatsci.2018.05.027 2-s2.0-85047240677 2-s2.0-85047240677.pdf |
url |
http://dx.doi.org/10.1016/j.commatsci.2018.05.027 http://hdl.handle.net/11449/176345 |
identifier_str_mv |
Computational Materials Science, v. 152, p. 12-19. 0927-0256 10.1016/j.commatsci.2018.05.027 2-s2.0-85047240677 2-s2.0-85047240677.pdf |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
Computational Materials Science 1,766 |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.format.none.fl_str_mv |
12-19 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_ |
1808129406826184704 |