On the role of asymmetric molecular geometry in high-performance organic solar cells
Abstract Although asymmetric molecular design has been widely demonstrated effective for organic photovoltaics (OPVs), the correlation between asymmetric molecular geometry and their optoelectronic properties is still unclear. To access this issue, we have designed and synthesized several symmetric-...
| Main Authors: | , , , , , , , , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2024-04-01
|
| Series: | Nature Communications |
| Online Access: | https://doi.org/10.1038/s41467-024-47707-5 |
| _version_ | 1797199371683495936 |
|---|---|
| author | Jinfeng Huang Tianyi Chen Le Mei Mengting Wang Yuxuan Zhu Jiting Cui Yanni Ouyang Youwen Pan Zhaozhao Bi Wei Ma Zaifei Ma Haiming Zhu Chunfeng Zhang Xian-Kai Chen Hongzheng Chen Lijian Zuo |
| author_facet | Jinfeng Huang Tianyi Chen Le Mei Mengting Wang Yuxuan Zhu Jiting Cui Yanni Ouyang Youwen Pan Zhaozhao Bi Wei Ma Zaifei Ma Haiming Zhu Chunfeng Zhang Xian-Kai Chen Hongzheng Chen Lijian Zuo |
| author_sort | Jinfeng Huang |
| collection | DOAJ |
| description | Abstract Although asymmetric molecular design has been widely demonstrated effective for organic photovoltaics (OPVs), the correlation between asymmetric molecular geometry and their optoelectronic properties is still unclear. To access this issue, we have designed and synthesized several symmetric-asymmetric non-fullerene acceptors (NFAs) pairs with identical physical and optoelectronic properties. Interestingly, we found that the asymmetric NFAs universally exhibited increased open-circuit voltage compared to their symmetric counterparts, due to the reduced non-radiative charge recombination. From our molecular-dynamic simulations, the asymmetric NFA naturally exhibits more diverse molecular interaction patterns at the donor (D):acceptor (A) interface as compared to the symmetric ones, as well as higher D:A interfacial charge-transfer state energy. Moreover, it is observed that the asymmetric structure can effectively suppress triplet state formation. These advantages enable a best efficiency of 18.80%, which is one of the champion results among binary OPVs. Therefore, this work unambiguously demonstrates the unique advantage of asymmetric molecular geometry, unveils the underlying mechanism, and highlights the manipulation of D:A interface as an important consideration for future molecular design. |
| first_indexed | 2024-04-24T07:14:42Z |
| format | Article |
| id | doaj.art-fb02267e84c74893b340e6f14b2144be |
| institution | Directory Open Access Journal |
| issn | 2041-1723 |
| language | English |
| last_indexed | 2024-04-24T07:14:42Z |
| publishDate | 2024-04-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Nature Communications |
| spelling | doaj.art-fb02267e84c74893b340e6f14b2144be2024-04-21T11:24:09ZengNature PortfolioNature Communications2041-17232024-04-0115111110.1038/s41467-024-47707-5On the role of asymmetric molecular geometry in high-performance organic solar cellsJinfeng Huang0Tianyi Chen1Le Mei2Mengting Wang3Yuxuan Zhu4Jiting Cui5Yanni Ouyang6Youwen Pan7Zhaozhao Bi8Wei Ma9Zaifei Ma10Haiming Zhu11Chunfeng Zhang12Xian-Kai Chen13Hongzheng Chen14Lijian Zuo15State Key Laboratory of Silicon and Advanced Semiconductor Materials, Department of Polymer Science and Engineering, Zhejiang UniversityState Key Laboratory of Silicon and Advanced Semiconductor Materials, Department of Polymer Science and Engineering, Zhejiang UniversityDepartment of Chemistry, City University of Hong KongState Key Laboratory of Silicon and Advanced Semiconductor Materials, Department of Polymer Science and Engineering, Zhejiang UniversityState Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Center for Advanced Low-dimension Materials, College of Materials Science and Engineering, Donghua UniversityState Key Laboratory of Modern Optical Instrumentation, Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang UniversityNational Laboratory of Solid State Microstructures, School of Physics, and Collaborative Innovation Center for Advanced Microstructures, Nanjing UniversityState Key Laboratory of Silicon and Advanced Semiconductor Materials, Department of Polymer Science and Engineering, Zhejiang UniversityState Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an Jiaotong UniversityState Key Laboratory for Mechanical Behavior of Materials, Xi’an Jiaotong University, Xi’an Jiaotong UniversityState Key Laboratory for Modification of Chemical Fibers and Polymer Materials, Center for Advanced Low-dimension Materials, College of Materials Science and Engineering, Donghua UniversityState Key Laboratory of Modern Optical Instrumentation, Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang UniversityNational Laboratory of Solid State Microstructures, School of Physics, and Collaborative Innovation Center for Advanced Microstructures, Nanjing UniversityInstitute of Functional Nano & Soft Materials (FUNSOM), Soochow UniversityState Key Laboratory of Silicon and Advanced Semiconductor Materials, Department of Polymer Science and Engineering, Zhejiang UniversityState Key Laboratory of Silicon and Advanced Semiconductor Materials, Department of Polymer Science and Engineering, Zhejiang UniversityAbstract Although asymmetric molecular design has been widely demonstrated effective for organic photovoltaics (OPVs), the correlation between asymmetric molecular geometry and their optoelectronic properties is still unclear. To access this issue, we have designed and synthesized several symmetric-asymmetric non-fullerene acceptors (NFAs) pairs with identical physical and optoelectronic properties. Interestingly, we found that the asymmetric NFAs universally exhibited increased open-circuit voltage compared to their symmetric counterparts, due to the reduced non-radiative charge recombination. From our molecular-dynamic simulations, the asymmetric NFA naturally exhibits more diverse molecular interaction patterns at the donor (D):acceptor (A) interface as compared to the symmetric ones, as well as higher D:A interfacial charge-transfer state energy. Moreover, it is observed that the asymmetric structure can effectively suppress triplet state formation. These advantages enable a best efficiency of 18.80%, which is one of the champion results among binary OPVs. Therefore, this work unambiguously demonstrates the unique advantage of asymmetric molecular geometry, unveils the underlying mechanism, and highlights the manipulation of D:A interface as an important consideration for future molecular design.https://doi.org/10.1038/s41467-024-47707-5 |
| spellingShingle | Jinfeng Huang Tianyi Chen Le Mei Mengting Wang Yuxuan Zhu Jiting Cui Yanni Ouyang Youwen Pan Zhaozhao Bi Wei Ma Zaifei Ma Haiming Zhu Chunfeng Zhang Xian-Kai Chen Hongzheng Chen Lijian Zuo On the role of asymmetric molecular geometry in high-performance organic solar cells Nature Communications |
| title | On the role of asymmetric molecular geometry in high-performance organic solar cells |
| title_full | On the role of asymmetric molecular geometry in high-performance organic solar cells |
| title_fullStr | On the role of asymmetric molecular geometry in high-performance organic solar cells |
| title_full_unstemmed | On the role of asymmetric molecular geometry in high-performance organic solar cells |
| title_short | On the role of asymmetric molecular geometry in high-performance organic solar cells |
| title_sort | on the role of asymmetric molecular geometry in high performance organic solar cells |
| url | https://doi.org/10.1038/s41467-024-47707-5 |
| work_keys_str_mv | AT jinfenghuang ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT tianyichen ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT lemei ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT mengtingwang ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT yuxuanzhu ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT jitingcui ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT yanniouyang ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT youwenpan ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT zhaozhaobi ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT weima ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT zaifeima ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT haimingzhu ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT chunfengzhang ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT xiankaichen ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT hongzhengchen ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells AT lijianzuo ontheroleofasymmetricmoleculargeometryinhighperformanceorganicsolarcells |