What is the role of non-fullerene acceptor symmetry in polymer solar cell efficiency?

Guoping Li; Fei Qin; Robert M. Jacobberger; Subhrangsu Mukherjee; Leighton O. Jones; Ryan M. Young; Robert M. Pankow; Brendan P. Kerwin; Lucas Q. Flagg; Ding Zheng; Liang Wen Feng; Kevin L. Kohlstedt; Vinod K. Sangwan; Mark C. Hersam; George C. Schatz; Dean M. DeLongchamp; Michael R. Wasielewski; Yinhua Zhou; Antonio Facchetti; Tobin J. Marks

doi:10.1016/j.joule.2023.07.005

What is the role of non-fullerene acceptor symmetry in polymer solar cell efficiency?

Guoping Li, Fei Qin, Robert M. Jacobberger, Subhrangsu Mukherjee, Leighton O. Jones, Ryan M. Young, Robert M. Pankow, Brendan P. Kerwin, Lucas Q. Flagg, Ding Zheng, Liang Wen Feng, Kevin L. Kohlstedt^*, Vinod K. Sangwan^*, Mark C. Hersam^*, George C. Schatz^*, Dean M. DeLongchamp^*, Michael R. Wasielewski^*, Yinhua Zhou^*, Antonio Facchetti^*, Tobin J. Marks^*

^*Corresponding author for this work

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

14 Scopus citations

Abstract

The molecular-level design of non-fullerene acceptors (NFAs) is crucial for enhancing the efficiency of polymer solar cells (PSCs). Here, we investigate the influence of NFA symmetry on bulk-heterojunction (BHJ) PSC performance. Our study introduces a series of closely related asymmetric NFA architectures (A-D-D type and A-DA'D-D type) and compares them with traditional symmetric NFAs. We find that BHJ PSCs using symmetric NFAs outperform those with asymmetric NFAs, achieving power conversion efficiencies (PCEs) of 10%–17% compared with 0.1%–3% for asymmetric NFAs. Analysis reveals that the lower performance of asymmetric NFAs results from disrupted end group-end group stacking in the NFA crystal network, which further causes reduced electron mobility, weaker crystallinity, slower hole transfer, and higher rates of exciton recombination in BHJ blends. These findings provide valuable insights for designing high-performance NFAs in the future.

Original language	English (US)
Pages (from-to)	2152-2173
Number of pages	22
Journal	Joule
Volume	7
Issue number	9
DOIs	https://doi.org/10.1016/j.joule.2023.07.005
State	Published - Sep 20 2023

Funding

This work was supported by U.S. Office of Naval Research contract # N00014-20-1-2116 (G.L.: material synthesis and characterizations; F.Q.: PV device fabrication and measurement; D.Z. and R.M.P.: GIWAXS data collection); by the U.S. Department of Commerce , National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design Award # 70NANB19H005 (S.M., L.Q.F., and D.M.D.: GIWAXS measurement and analysis); the Northwestern University Materials Research Science and Engineering Center award NSF DMR-1720139 (V.K.S.: impedance measurements); and the Qatar National Research Foundation grant NPRP12S-0304-190227/02-484761 (G.L.). Theory development (K.L.K., L.O.J., and G.C.S.) was supported by NSF grant CHE-2055565 . Transient optical spectroscopy was supported by the U.S. Department of Energy , Office of Science , and Office of Basic Energy Sciences under award DE-FG02-99ER14999 (M.R.W.). This work made use of the EPIC, BioCryo, Keck-II, and/or SPID facilities of Northwestern’s NUANCE Center, which received support from the Soft and Hybrid Nanotechnology Experimental (SHyNE) Resource ( NSFECCS-1542205 ) and Northwestern University Materials Research Science and Engineering Center ( NSF DMR-1720139 ). We thank the Integrated Molecular Structure Education and Research Center (IMSERC) for characterization facilities supported by Northwestern U.S. National Science Foundation (NSF) under NSF CHE1048773 , Soft and Hybrid Nanotechnology Experimental (SHyNE) resource ( NSF NNCI-1542205 ), the State of Illinois , and the International Institute for Nanotechnology (IIN). This work was supported by the Department of Energy under contract no. DE-AC02-05CH11231 and used resources at beamline 8-ID-E of the Advanced Photon Source, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Argonne National Laboratory under contract no. DE-AC02-06CH11357 . This research used beamlines 7-ID-1 (SST-1) and 11-BM (CMS) of the National Synchrotron Light Source II, a U.S. Department of Energy (DOE) Office of Science User Facility operated for the DOE Office of Science by Brookhaven National Laboratory under contract no. DE-SC0012704 . This work (IPDA) made use of the MatCI Facility, which receives support from the MRSEC Program ( NSF DMR-1720139 ) of the Materials Research Center at Northwestern University. The theory research was also supported in part through the computational resources and staff contributions provided for the Quest high-performance computing facility at Northwestern University, which is jointly supported by the Office of the Provost , the Office for Research , and the Northwestern University Information Technology . This work made use of the GIANTFab core facility at Northwestern University. GIANTFab is supported by the Institute for Sustainability and Energy at Northwestern and the Office of the Vice President for Research at Northwestern. R.M.P. acknowledges support from the Intelligence Community Postdoctoral Research Fellowship Program. This research was supported by an appointment to the Intelligence Community. The Postdoctoral Research Fellowship Program at Northwestern University was administered by the Oak Ridge Institute for Science and Education (ORISE) through an interagency agreement between the U.S. Department of Energy and the Office of the Director of National Intelligence (ODNI). B.P.K. acknowledges support from the Center for Hierarchical Materials and Design (CHiMaD) at Northwestern University. Xiaoying Xing (Northwestern University) is acknowledged for her help in designing the TOC figure. Note that certain commercial equipment, instruments, or materials are identified in this paper to specify the experimental procedure adequately. Such identification is not intended to imply recommendation or endorsement by NIST, nor is it intended to imply that the materials or equipment identified are necessarily the best available for the purpose.

Keywords

conformation effect
non-fullerene acceptor
noncovalently intramolecular interactions
organic photovoltaics
polymer solar cells
power conversion efficiency
semiconductor
symmetry

ASJC Scopus subject areas

General Energy

Access to Document

10.1016/j.joule.2023.07.005

Cite this

Li, G., Qin, F., Jacobberger, R. M., Mukherjee, S., Jones, L. O., Young, R. M., Pankow, R. M., Kerwin, B. P., Flagg, L. Q., Zheng, D., Feng, L. W., Kohlstedt, K. L., Sangwan, V. K., Hersam, M. C., Schatz, G. C., DeLongchamp, D. M., Wasielewski, M. R., Zhou, Y., Facchetti, A., & Marks, T. J. (2023). What is the role of non-fullerene acceptor symmetry in polymer solar cell efficiency? Joule, 7(9), 2152-2173. https://doi.org/10.1016/j.joule.2023.07.005

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title = "What is the role of non-fullerene acceptor symmetry in polymer solar cell efficiency?",

abstract = "The molecular-level design of non-fullerene acceptors (NFAs) is crucial for enhancing the efficiency of polymer solar cells (PSCs). Here, we investigate the influence of NFA symmetry on bulk-heterojunction (BHJ) PSC performance. Our study introduces a series of closely related asymmetric NFA architectures (A-D-D type and A-DA'D-D type) and compares them with traditional symmetric NFAs. We find that BHJ PSCs using symmetric NFAs outperform those with asymmetric NFAs, achieving power conversion efficiencies (PCEs) of 10%–17% compared with 0.1%–3% for asymmetric NFAs. Analysis reveals that the lower performance of asymmetric NFAs results from disrupted end group-end group stacking in the NFA crystal network, which further causes reduced electron mobility, weaker crystallinity, slower hole transfer, and higher rates of exciton recombination in BHJ blends. These findings provide valuable insights for designing high-performance NFAs in the future.",

keywords = "conformation effect, non-fullerene acceptor, noncovalently intramolecular interactions, organic photovoltaics, polymer solar cells, power conversion efficiency, semiconductor, symmetry",

author = "Guoping Li and Fei Qin and Jacobberger, {Robert M.} and Subhrangsu Mukherjee and Jones, {Leighton O.} and Young, {Ryan M.} and Pankow, {Robert M.} and Kerwin, {Brendan P.} and Flagg, {Lucas Q.} and Ding Zheng and Feng, {Liang Wen} and Kohlstedt, {Kevin L.} and Sangwan, {Vinod K.} and Hersam, {Mark C.} and Schatz, {George C.} and DeLongchamp, {Dean M.} and Wasielewski, {Michael R.} and Yinhua Zhou and Antonio Facchetti and Marks, {Tobin J.}",

note = "Publisher Copyright: {\textcopyright} 2023 Elsevier Inc.",

year = "2023",

month = sep,

day = "20",

doi = "10.1016/j.joule.2023.07.005",

language = "English (US)",

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pages = "2152--2173",

journal = "Joule",

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