Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical Study
The applications of non-fullerene acceptor Y6 with a new type of A<sub>1</sub>-DA<sub>2</sub>D-A<sub>1</sub> framework and its derivatives have increased the power conversion efficiency (PCE) of organic solar cells (OSCs) up to 19%. Researchers have made various m...
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MDPI AG
2023-05-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/24/10/8610 |
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| author | Yunjie Xiang Chunlin Xu Shaohui Zheng |
| author_facet | Yunjie Xiang Chunlin Xu Shaohui Zheng |
| author_sort | Yunjie Xiang |
| collection | DOAJ |
| description | The applications of non-fullerene acceptor Y6 with a new type of A<sub>1</sub>-DA<sub>2</sub>D-A<sub>1</sub> framework and its derivatives have increased the power conversion efficiency (PCE) of organic solar cells (OSCs) up to 19%. Researchers have made various modifications of the donor unit, central/terminal acceptor unit, and side alkyl chains of Y6 to study the influences on the photovoltaic properties of OSCs based on them. However, up to now, the effect of changes of terminal acceptor parts of Y6 on the photovoltaic properties is not very clear. In the present work, we have designed four new acceptors—Y6-NO<sub>2</sub>, Y6-IN, Y6-ERHD, and Y6-CAO—with different terminal groups, which possess diverse electron-withdrawing ability. Computed results show that with the enhanced electron-withdrawing ability of the terminal group, the fundamental gaps become lower; thus, the wavelengths of the main absorption peaks of UV-Vis spectra red-shifts and total oscillator strength increase. Simultaneously, the electron mobility of Y6-NO<sub>2</sub>, Y6-IN, and Y6-CAO is about six, four, and four times faster than that of Y6, respectively. Overall, Y6-NO<sub>2</sub> could be a potential NFA because of its longer intramolecular charge-transfer distance, stronger dipole moment, higher averaged ESP, enhanced spectrum, and faster electron mobility. This work provides a guideline for the future research on modification of Y6. |
| first_indexed | 2024-03-11T03:40:15Z |
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| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-11T03:40:15Z |
| publishDate | 2023-05-01 |
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| series | International Journal of Molecular Sciences |
| spelling | doaj.art-1a0bbb2f8afd408a8e8677d14d4c7bf82023-11-18T01:38:43ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672023-05-012410861010.3390/ijms24108610Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical StudyYunjie Xiang0Chunlin Xu1Shaohui Zheng2School of Materials and Energy, Southwest University, Chongqing 400715, ChinaSchool of Materials and Energy, Southwest University, Chongqing 400715, ChinaSchool of Materials and Energy, Southwest University, Chongqing 400715, ChinaThe applications of non-fullerene acceptor Y6 with a new type of A<sub>1</sub>-DA<sub>2</sub>D-A<sub>1</sub> framework and its derivatives have increased the power conversion efficiency (PCE) of organic solar cells (OSCs) up to 19%. Researchers have made various modifications of the donor unit, central/terminal acceptor unit, and side alkyl chains of Y6 to study the influences on the photovoltaic properties of OSCs based on them. However, up to now, the effect of changes of terminal acceptor parts of Y6 on the photovoltaic properties is not very clear. In the present work, we have designed four new acceptors—Y6-NO<sub>2</sub>, Y6-IN, Y6-ERHD, and Y6-CAO—with different terminal groups, which possess diverse electron-withdrawing ability. Computed results show that with the enhanced electron-withdrawing ability of the terminal group, the fundamental gaps become lower; thus, the wavelengths of the main absorption peaks of UV-Vis spectra red-shifts and total oscillator strength increase. Simultaneously, the electron mobility of Y6-NO<sub>2</sub>, Y6-IN, and Y6-CAO is about six, four, and four times faster than that of Y6, respectively. Overall, Y6-NO<sub>2</sub> could be a potential NFA because of its longer intramolecular charge-transfer distance, stronger dipole moment, higher averaged ESP, enhanced spectrum, and faster electron mobility. This work provides a guideline for the future research on modification of Y6.https://www.mdpi.com/1422-0067/24/10/8610non-fullerene acceptorY6organic solar cellphotovoltaic propertyterminal groups |
| spellingShingle | Yunjie Xiang Chunlin Xu Shaohui Zheng Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical Study International Journal of Molecular Sciences non-fullerene acceptor Y6 organic solar cell photovoltaic property terminal groups |
| title | Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical Study |
| title_full | Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical Study |
| title_fullStr | Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical Study |
| title_full_unstemmed | Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical Study |
| title_short | Increasing Charge Carrier Mobility through Modifications of Terminal Groups of Y6: A Theoretical Study |
| title_sort | increasing charge carrier mobility through modifications of terminal groups of y6 a theoretical study |
| topic | non-fullerene acceptor Y6 organic solar cell photovoltaic property terminal groups |
| url | https://www.mdpi.com/1422-0067/24/10/8610 |
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