Bending Pyrenacenes to Fill Gaps in Singlet-Fission-Based Solar Cells
Abstract Singlet fission is envisaged to enhance the efficiency of single-junction solar cells beyond the current theoretical limit. Even though sensitizers that undergo singlet fission efficiently are known, characteristics like low-energy triplet state or insufficient stability restrict...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
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Georg Thieme Verlag
2022-10-01
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| Series: | Organic Materials |
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| Online Access: | http://www.thieme-connect.de/DOI/DOI?10.1055/a-1939-6110 |
| _version_ | 1811166984868462592 |
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| author | Carlos M. Cruz Joshua C. Walsh Michal Juríček |
| author_facet | Carlos M. Cruz Joshua C. Walsh Michal Juríček |
| author_sort | Carlos M. Cruz |
| collection | DOAJ |
| description | Abstract
Singlet fission is envisaged to enhance the efficiency of single-junction solar cells beyond the current theoretical limit. Even though sensitizers that undergo singlet fission efficiently are known, characteristics like low-energy triplet state or insufficient stability restrict their use in silicon-based solar cells. Pyrenacenes have the potential to overcome these limitations, but singlet-fission processes in these materials is outcompeted by excimer formation. In this work, bent pyrenacenes with a reduced propensity to stack and thus form excimers are computationally evaluated as singlet-fission materials. The energies of the S1, T1 and T2 states were estimated in a series of bent pyrenacenes by means of time-dependent density functional theory calculations. Our results show the opposite trend observed for perylene diimides, namely, an increase in the energy of the T1 and S1 states upon bending. In addition, we show that the energy levels can be tuned on demand by manipulating the bend angle to match the energy gap of various semiconductors that can be used in single-junction solar cells, making pyrenacenes promising candidates for singlet fission. |
| first_indexed | 2024-04-10T16:01:29Z |
| format | Article |
| id | doaj.art-6e81aaac0c244b7190804c2e8ab22d59 |
| institution | Directory Open Access Journal |
| issn | 2625-1825 |
| language | English |
| last_indexed | 2024-04-10T16:01:29Z |
| publishDate | 2022-10-01 |
| publisher | Georg Thieme Verlag |
| record_format | Article |
| series | Organic Materials |
| spelling | doaj.art-6e81aaac0c244b7190804c2e8ab22d592023-02-10T12:03:41ZengGeorg Thieme VerlagOrganic Materials2625-18252022-10-0140416316910.1055/a-1939-6110Bending Pyrenacenes to Fill Gaps in Singlet-Fission-Based Solar CellsCarlos M. Cruz0Joshua C. Walsh1Michal Juríček2Department of Organic Chemistry, Faculty of Sciences, University of Granada, Unidad de Excelencia de Química (UEQ), Avda. Fuente Nueva s/n, ES-18071, Granada, SpainDepartment of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057, Zurich, SwitzerlandDepartment of Chemistry, University of Zurich, Winterthurerstrasse 190, CH-8057, Zurich, SwitzerlandAbstract Singlet fission is envisaged to enhance the efficiency of single-junction solar cells beyond the current theoretical limit. Even though sensitizers that undergo singlet fission efficiently are known, characteristics like low-energy triplet state or insufficient stability restrict their use in silicon-based solar cells. Pyrenacenes have the potential to overcome these limitations, but singlet-fission processes in these materials is outcompeted by excimer formation. In this work, bent pyrenacenes with a reduced propensity to stack and thus form excimers are computationally evaluated as singlet-fission materials. The energies of the S1, T1 and T2 states were estimated in a series of bent pyrenacenes by means of time-dependent density functional theory calculations. Our results show the opposite trend observed for perylene diimides, namely, an increase in the energy of the T1 and S1 states upon bending. In addition, we show that the energy levels can be tuned on demand by manipulating the bend angle to match the energy gap of various semiconductors that can be used in single-junction solar cells, making pyrenacenes promising candidates for singlet fission.http://www.thieme-connect.de/DOI/DOI?10.1055/a-1939-6110bent polycyclic aromatic hydrocarbonsdensity functional theorypyrenacenesropyrenesrylene diimidessinglet fission |
| spellingShingle | Carlos M. Cruz Joshua C. Walsh Michal Juríček Bending Pyrenacenes to Fill Gaps in Singlet-Fission-Based Solar Cells Organic Materials bent polycyclic aromatic hydrocarbons density functional theory pyrenacenes ropyrenes rylene diimides singlet fission |
| title | Bending Pyrenacenes to Fill Gaps in Singlet-Fission-Based Solar Cells |
| title_full | Bending Pyrenacenes to Fill Gaps in Singlet-Fission-Based Solar Cells |
| title_fullStr | Bending Pyrenacenes to Fill Gaps in Singlet-Fission-Based Solar Cells |
| title_full_unstemmed | Bending Pyrenacenes to Fill Gaps in Singlet-Fission-Based Solar Cells |
| title_short | Bending Pyrenacenes to Fill Gaps in Singlet-Fission-Based Solar Cells |
| title_sort | bending pyrenacenes to fill gaps in singlet fission based solar cells |
| topic | bent polycyclic aromatic hydrocarbons density functional theory pyrenacenes ropyrenes rylene diimides singlet fission |
| url | http://www.thieme-connect.de/DOI/DOI?10.1055/a-1939-6110 |
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