Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells

Guichuan Zhang; Xian Kai Chen; Jingyang Xiao; Philip C.Y. Chow; Minrun Ren; Grit Kupgan; Xuechen Jiao; Christopher C.S. Chan; Xiaoyan Du; Ruoxi Xia; Ziming Chen; Jun Yuan; Yunqiang Zhang; Shoufeng Zhang; Yidan Liu; Yingping Zou; He Yan; Kam Sing Wong; Veaceslav Coropceanu; Ning Li; Christoph J. Brabec; Jean Luc Bredas; Hin Lap Yip; Yong Cao

doi:10.1038/s41467-020-17867-1

Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells

Guichuan Zhang, Xian Kai Chen, Jingyang Xiao, Philip C.Y. Chow, Minrun Ren, Grit Kupgan, Xuechen Jiao, Christopher C.S. Chan, Xiaoyan Du, Ruoxi Xia, Ziming Chen, Jun Yuan, Yunqiang Zhang, Shoufeng Zhang, Yidan Liu, Yingping Zou, He Yan, Kam Sing Wong, Veaceslav Coropceanu, Ning LiChristoph J. Brabec, Jean Luc Bredas, Hin Lap Yip, Yong Cao

Chemistry and Biochemistry

Research output: Contribution to journal › Article › peer-review

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Abstract

A major challenge for organic solar cell (OSC) research is how to minimize the tradeoff between voltage loss and charge generation. In early 2019, we reported a non-fullerene acceptor (named Y6) that can simultaneously achieve high external quantum efficiency and low voltage loss for OSC. Here, we use a combination of experimental and theoretical modeling to reveal the structure-property-performance relationships of this state-of-the-art OSC system. We find that the distinctive π–π molecular packing of Y6 not only exists in molecular single crystals but also in thin films. Importantly, such molecular packing leads to (i) the formation of delocalized and emissive excitons that enable small non-radiative voltage loss, and (ii) delocalization of electron wavefunctions at donor/acceptor interfaces that significantly reduces the Coulomb attraction between interfacial electron-hole pairs. These properties are critical in enabling highly efficient charge generation in OSC systems with negligible donor-acceptor energy offset.

Original language	English (US)
Article number	3943
Journal	Nature communications
Volume	11
Issue number	1
DOIs	https://doi.org/10.1038/s41467-020-17867-1
State	Published - Dec 1 2020

ASJC Scopus subject areas

General Chemistry
General Biochemistry, Genetics and Molecular Biology
General Physics and Astronomy

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10.1038/s41467-020-17867-1

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Zhang, G., Chen, X. K., Xiao, J., Chow, P. C. Y., Ren, M., Kupgan, G., Jiao, X., Chan, C. C. S., Du, X., Xia, R., Chen, Z., Yuan, J., Zhang, Y., Zhang, S., Liu, Y., Zou, Y., Yan, H., Wong, K. S., Coropceanu, V., ... Cao, Y. (2020). Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells. Nature communications, 11(1), Article 3943. https://doi.org/10.1038/s41467-020-17867-1

Zhang, G, Chen, XK, Xiao, J, Chow, PCY, Ren, M, Kupgan, G, Jiao, X, Chan, CCS, Du, X, Xia, R, Chen, Z, Yuan, J, Zhang, Y, Zhang, S, Liu, Y, Zou, Y, Yan, H, Wong, KS, Coropceanu, V, Li, N, Brabec, CJ, Bredas, JL, Yip, HL & Cao, Y 2020, 'Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells', Nature communications, vol. 11, no. 1, 3943. https://doi.org/10.1038/s41467-020-17867-1

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title = "Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells",

abstract = "A major challenge for organic solar cell (OSC) research is how to minimize the tradeoff between voltage loss and charge generation. In early 2019, we reported a non-fullerene acceptor (named Y6) that can simultaneously achieve high external quantum efficiency and low voltage loss for OSC. Here, we use a combination of experimental and theoretical modeling to reveal the structure-property-performance relationships of this state-of-the-art OSC system. We find that the distinctive π–π molecular packing of Y6 not only exists in molecular single crystals but also in thin films. Importantly, such molecular packing leads to (i) the formation of delocalized and emissive excitons that enable small non-radiative voltage loss, and (ii) delocalization of electron wavefunctions at donor/acceptor interfaces that significantly reduces the Coulomb attraction between interfacial electron-hole pairs. These properties are critical in enabling highly efficient charge generation in OSC systems with negligible donor-acceptor energy offset.",

author = "Guichuan Zhang and Chen, {Xian Kai} and Jingyang Xiao and Chow, {Philip C.Y.} and Minrun Ren and Grit Kupgan and Xuechen Jiao and Chan, {Christopher C.S.} and Xiaoyan Du and Ruoxi Xia and Ziming Chen and Jun Yuan and Yunqiang Zhang and Shoufeng Zhang and Yidan Liu and Yingping Zou and He Yan and Wong, {Kam Sing} and Veaceslav Coropceanu and Ning Li and Brabec, {Christoph J.} and Bredas, {Jean Luc} and Yip, {Hin Lap} and Yong Cao",

note = "Funding Information: This work was financially supported by the Guangdong Major Project of Basic and Applied Basic Research (No. 2019B030302007), the Ministry of Science and Technology of the People{\textquoteright}s Republic of China (2019YFA0705900 and No. 2017YFA0206600), the National Natural Science Foundation of China (No. 51903095), the China Postdoctoral Science Foundation (Nos. 2017M622681, 2019T120727 and 2019M662906), and the Fundamental Research Funds for the Central Universities (No. D2192160). The work at Arizona was funded by the Department of the Navy, Office of Naval Research, under Award No. N00014-20-1-2110, and the University of Arizona. N.L. gratefully acknowledges the financial support from the DFG research grant: BR 4031/13-1. C.J.B. gratefully acknowledges the financial support through the “Aufbruch Bayern” initiative of the state of Bavaria (EnCN and SFF), the Bavarian Initiative “Solar Technologies go Hybrid” (SolTech) and the SFB 953 (DFG, project no. 182849149). P.C.Y.C. acknowledges supports from the Research Grants Council of Hong Kong (No. 16306319, 16304218, 16306117), the Open Fund of the State Key Laboratory of Luminescent Materials and Devices (South China University of Technology), and the Shenzhen Basic Research Fund (No. JCYJ20170818113905024). K.S.W. and C.C.S.C. would like to thank the Research Grants Council of Hong Kong (Award No. AoE/P-02/12) and William Mong Institute of Nano Science and Technology (Award No. WMINST19/SC04) for their financial support. This work was performed in part on the SAXS/WAXS beamline at the Australian Synchrotron, part of ANSTO. Publisher Copyright: {\textcopyright} 2020, The Author(s).",

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doi = "10.1038/s41467-020-17867-1",

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T1 - Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells

AU - Zhang, Guichuan

AU - Chen, Xian Kai

AU - Xiao, Jingyang

AU - Chow, Philip C.Y.

AU - Ren, Minrun

AU - Kupgan, Grit

AU - Jiao, Xuechen

AU - Chan, Christopher C.S.

AU - Du, Xiaoyan

AU - Xia, Ruoxi

AU - Chen, Ziming

AU - Yuan, Jun

AU - Zhang, Yunqiang

AU - Zhang, Shoufeng

AU - Liu, Yidan

AU - Zou, Yingping

AU - Yan, He

AU - Wong, Kam Sing

AU - Coropceanu, Veaceslav

AU - Li, Ning

AU - Brabec, Christoph J.

AU - Bredas, Jean Luc

AU - Yip, Hin Lap

AU - Cao, Yong

N1 - Funding Information: This work was financially supported by the Guangdong Major Project of Basic and Applied Basic Research (No. 2019B030302007), the Ministry of Science and Technology of the People’s Republic of China (2019YFA0705900 and No. 2017YFA0206600), the National Natural Science Foundation of China (No. 51903095), the China Postdoctoral Science Foundation (Nos. 2017M622681, 2019T120727 and 2019M662906), and the Fundamental Research Funds for the Central Universities (No. D2192160). The work at Arizona was funded by the Department of the Navy, Office of Naval Research, under Award No. N00014-20-1-2110, and the University of Arizona. N.L. gratefully acknowledges the financial support from the DFG research grant: BR 4031/13-1. C.J.B. gratefully acknowledges the financial support through the “Aufbruch Bayern” initiative of the state of Bavaria (EnCN and SFF), the Bavarian Initiative “Solar Technologies go Hybrid” (SolTech) and the SFB 953 (DFG, project no. 182849149). P.C.Y.C. acknowledges supports from the Research Grants Council of Hong Kong (No. 16306319, 16304218, 16306117), the Open Fund of the State Key Laboratory of Luminescent Materials and Devices (South China University of Technology), and the Shenzhen Basic Research Fund (No. JCYJ20170818113905024). K.S.W. and C.C.S.C. would like to thank the Research Grants Council of Hong Kong (Award No. AoE/P-02/12) and William Mong Institute of Nano Science and Technology (Award No. WMINST19/SC04) for their financial support. This work was performed in part on the SAXS/WAXS beamline at the Australian Synchrotron, part of ANSTO. Publisher Copyright: © 2020, The Author(s).

PY - 2020/12/1

Y1 - 2020/12/1

N2 - A major challenge for organic solar cell (OSC) research is how to minimize the tradeoff between voltage loss and charge generation. In early 2019, we reported a non-fullerene acceptor (named Y6) that can simultaneously achieve high external quantum efficiency and low voltage loss for OSC. Here, we use a combination of experimental and theoretical modeling to reveal the structure-property-performance relationships of this state-of-the-art OSC system. We find that the distinctive π–π molecular packing of Y6 not only exists in molecular single crystals but also in thin films. Importantly, such molecular packing leads to (i) the formation of delocalized and emissive excitons that enable small non-radiative voltage loss, and (ii) delocalization of electron wavefunctions at donor/acceptor interfaces that significantly reduces the Coulomb attraction between interfacial electron-hole pairs. These properties are critical in enabling highly efficient charge generation in OSC systems with negligible donor-acceptor energy offset.

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Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells

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CCDC 2015912: Experimental Crystal Structure Determination

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Delocalization of exciton and electron wavefunction in non-fullerene acceptor molecules enables efficient organic solar cells

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CCDC 2015912: Experimental Crystal Structure Determination

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