Theoretical-experimental correlation of Voc in isoindigo-based small molecules for photovoltaic applications
A family of isoindigo derivatives (OII1-OII8) with D-A'-A-A'-D and D-A-D electronic architecture was designed and synthesized to study their optical and electronic properties for photovoltaic applications. These small molecules integrate isoindigo as an electron acceptor, cyano-containing...
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| Format: | Article |
| Language: | English |
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Elsevier
2025-06-01
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| Series: | Chemical Physics Impact |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2667022424003529 |
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| author | O. Javier Hernández-Ortiz Mario Rodríguez Rosa Angeles Vazquez-García Karina Alemán Ayala María Aurora Veloz Rodríguez Arián Espinosa-Roa José-Luis Maldonado |
| author_facet | O. Javier Hernández-Ortiz Mario Rodríguez Rosa Angeles Vazquez-García Karina Alemán Ayala María Aurora Veloz Rodríguez Arián Espinosa-Roa José-Luis Maldonado |
| author_sort | O. Javier Hernández-Ortiz |
| collection | DOAJ |
| description | A family of isoindigo derivatives (OII1-OII8) with D-A'-A-A'-D and D-A-D electronic architecture was designed and synthesized to study their optical and electronic properties for photovoltaic applications. These small molecules integrate isoindigo as an electron acceptor, cyano-containing π-bridges, and diverse donor groups, including triphenylamine, carbazole, and fluorene. The synthesis involved aldol condensation, direct arylation, and Suzuki coupling. Theoretical (DFT/TDDFT) and experimental analyses revealed intense absorption bands and tunable bandgaps (1.61–1.94 eV). Experimental validation of HOMO-LUMO levels and photovoltaic performance was conducted, with OSC devices achieving Voc values up to 0.73 V in preliminary studies. A strong correlation was observed between theoretical predictions and experimental electronic parameters for OII3 and OII4 with D-A'-A-A'-D architectures. This work demonstrates the potential of isoindigo-based molecules for organic solar cells. |
| format | Article |
| id | doaj-art-5ecda6d318b04c25b035e3b8fdfc3152 |
| institution | Kabale University |
| issn | 2667-0224 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Chemical Physics Impact |
| spelling | doaj-art-5ecda6d318b04c25b035e3b8fdfc31522025-01-04T04:57:19ZengElsevierChemical Physics Impact2667-02242025-06-0110100808Theoretical-experimental correlation of Voc in isoindigo-based small molecules for photovoltaic applicationsO. Javier Hernández-Ortiz0Mario Rodríguez1Rosa Angeles Vazquez-García2Karina Alemán Ayala3María Aurora Veloz Rodríguez4Arián Espinosa-Roa5José-Luis Maldonado6Área Académica de Ciencias de la Tierra y Materiales. Área Académica de Computación y Electrónica. Universidad Autónoma del Estado de Hidalgo (UAEH), Mineral de la Reforma, Hgo., Mexico; Corresponding authors.Research Group of Optical Properties of Materials (GPOM), Centro de Investigaciones en Óptica (CIO), León Gto., Mexico; Corresponding authors.Área Académica de Ciencias de la Tierra y Materiales. Área Académica de Computación y Electrónica. Universidad Autónoma del Estado de Hidalgo (UAEH), Mineral de la Reforma, Hgo., MexicoÁrea Académica de Ciencias de la Tierra y Materiales. Área Académica de Computación y Electrónica. Universidad Autónoma del Estado de Hidalgo (UAEH), Mineral de la Reforma, Hgo., MexicoÁrea Académica de Ciencias de la Tierra y Materiales. Área Académica de Computación y Electrónica. Universidad Autónoma del Estado de Hidalgo (UAEH), Mineral de la Reforma, Hgo., MexicoCONACYT-ONAHCyT-Centro de Investigación en Química Aplicada (CIQA), Unidad Monterrey. Alianza sur no. 204, Parque de Investigación e Innovación Tecnológica (PIIT), Km. 10 autopista internacional Mariano Escobedo, Apodaca, Nuevo León C.P. 66628, MexicoResearch Group of Optical Properties of Materials (GPOM), Centro de Investigaciones en Óptica (CIO), León Gto., MexicoA family of isoindigo derivatives (OII1-OII8) with D-A'-A-A'-D and D-A-D electronic architecture was designed and synthesized to study their optical and electronic properties for photovoltaic applications. These small molecules integrate isoindigo as an electron acceptor, cyano-containing π-bridges, and diverse donor groups, including triphenylamine, carbazole, and fluorene. The synthesis involved aldol condensation, direct arylation, and Suzuki coupling. Theoretical (DFT/TDDFT) and experimental analyses revealed intense absorption bands and tunable bandgaps (1.61–1.94 eV). Experimental validation of HOMO-LUMO levels and photovoltaic performance was conducted, with OSC devices achieving Voc values up to 0.73 V in preliminary studies. A strong correlation was observed between theoretical predictions and experimental electronic parameters for OII3 and OII4 with D-A'-A-A'-D architectures. This work demonstrates the potential of isoindigo-based molecules for organic solar cells.http://www.sciencedirect.com/science/article/pii/S2667022424003529IsoindigoOrganic semiconductorDirect arylationPhotovoltaic properties |
| spellingShingle | O. Javier Hernández-Ortiz Mario Rodríguez Rosa Angeles Vazquez-García Karina Alemán Ayala María Aurora Veloz Rodríguez Arián Espinosa-Roa José-Luis Maldonado Theoretical-experimental correlation of Voc in isoindigo-based small molecules for photovoltaic applications Chemical Physics Impact Isoindigo Organic semiconductor Direct arylation Photovoltaic properties |
| title | Theoretical-experimental correlation of Voc in isoindigo-based small molecules for photovoltaic applications |
| title_full | Theoretical-experimental correlation of Voc in isoindigo-based small molecules for photovoltaic applications |
| title_fullStr | Theoretical-experimental correlation of Voc in isoindigo-based small molecules for photovoltaic applications |
| title_full_unstemmed | Theoretical-experimental correlation of Voc in isoindigo-based small molecules for photovoltaic applications |
| title_short | Theoretical-experimental correlation of Voc in isoindigo-based small molecules for photovoltaic applications |
| title_sort | theoretical experimental correlation of voc in isoindigo based small molecules for photovoltaic applications |
| topic | Isoindigo Organic semiconductor Direct arylation Photovoltaic properties |
| url | http://www.sciencedirect.com/science/article/pii/S2667022424003529 |
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