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    A molecular interaction-diffusion framework for predicting organic solar cell stability.

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    Type
    Article
    Authors
    Ghasemi, Masoud
    Balar, Nrup cc
    Peng, Zhengxing
    Hu, Huawei cc
    Qin, Yunpeng
    Kim, Taesoo
    Rech, Jeromy J cc
    Bidwell, Matthew cc
    Mask, Walker
    McCulloch, Iain cc
    You, Wei cc
    Amassian, Aram cc
    Risko, Chad cc
    O'Connor, Brendan T cc
    Ade, Harald cc
    KAUST Department
    Biological and Environmental Science and Engineering (BESE) Division
    Chemical Science Program
    KAUST Solar Center (KSC)
    Physical Science and Engineering (PSE) Division
    KAUST Grant Number
    N000141712204
    Date
    2021-01-11
    Online Publication Date
    2021-01-11
    Print Publication Date
    2021-04
    Embargo End Date
    2021-07-12
    Submitted Date
    2019-04-29
    Permanent link to this record
    http://hdl.handle.net/10754/667205
    
    Metadata
    Show full item record
    Abstract
    Rapid increase in the power conversion efficiency of organic solar cells (OSCs) has been achieved with the development of non-fullerene small-molecule acceptors (NF-SMAs). Although the morphological stability of these NF-SMA devices critically affects their intrinsic lifetime, their fundamental intermolecular interactions and how they govern property-function relations and morphological stability of OSCs remain elusive. Here, we discover that the diffusion of an NF-SMA into the donor polymer exhibits Arrhenius behaviour and that the activation energy E$_{a}$ scales linearly with the enthalpic interaction parameters χ$_{H}$ between the polymer and the NF-SMA. Consequently, the thermodynamically most unstable, hypo-miscible systems (high χ) are the most kinetically stabilized. We relate the differences in E$_{a}$ to measured and selectively simulated molecular self-interaction properties of the constituent materials and develop quantitative property-function relations that link thermal and mechanical characteristics of the NF-SMA and polymer to predict relative diffusion properties and thus morphological stability.
    Citation
    Ghasemi, M., Balar, N., Peng, Z., Hu, H., Qin, Y., Kim, T., … Ade, H. (2021). A molecular interaction–diffusion framework for predicting organic solar cell stability. Nature Materials. doi:10.1038/s41563-020-00872-6
    Sponsors
    Y.Q., Z.P., H.H., H.A. and initial work by M.G. was supported by Office of Naval Research (ONR) grant no. N000141712204 and KAUST’s Center Partnership Fund (no. 3321). N.B. and B.T.O. acknowledge support by a National Science Foundation (NSF) grant (no. CMMI-1554322). T.K., A.A. and recent work by M.G. was supported by NCSU start-up funds to A.A., J.R. and W.Y. acknowledge support by an NSF grant (no. CBET-1639429). C.R. and W.M. acknowledge the support of the ONR (N00014-18-1-2448) and the NSF under Cooperative Agreement no. 1849213; supercomputing resources were provided by the Department of Defense (DoD) through the DoD High-Performance Computing Modernization Program (project no. ONRDC40433481) and by the University of Kentucky Information Technology Department and Center for Computational Sciences. SIMS measurements were performed at the Analytical Instrumentation Facility at NCSU, which is partially supported by the State of North Carolina and the National Science Foundation. C. Zhou is acknowledged for providing support for SIMS measurements. The DSC instrument was purchased with UNC-GA ROI funds. C. Zhu, A. Hexemer and C. Wang of the ALS provided instrument maintenance. E. Gomez and J. Litofsky are acknowledged for providing the initial Flory–Huggins program code. L. Ye and M. Balik (NCSU) are acknowledged for fruitful discussion and input. A. Dinku is acknowledged for maintaining shared ORaCEL facilities and sharing some PBDB-T2F:Y6 stability data for reference. F. He and T. Zhao are acknowledged for help with attaining molecular weight data via high temperature gel permeation chromatography. H. Yan is acknowledged for providing ITIC-4Cl NF-SMA. I. Angunawela is acknowledged for performing complementary shelflife measurements of P3HT:EH-IDTBR devices.
    Publisher
    Springer Nature
    Journal
    Nature materials
    DOI
    10.1038/s41563-020-00872-6
    PubMed ID
    33432145
    Additional Links
    http://www.nature.com/articles/s41563-020-00872-6
    ae974a485f413a2113503eed53cd6c53
    10.1038/s41563-020-00872-6
    Scopus Count
    Collections
    Articles; Biological and Environmental Science and Engineering (BESE) Division; Physical Science and Engineering (PSE) Division; Chemical Science Program; KAUST Solar Center (KSC)

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