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dc.contributor.authorGhasemi, Masoud
dc.contributor.authorBalar, Nrup
dc.contributor.authorPeng, Zhengxing
dc.contributor.authorHu, Huawei
dc.contributor.authorQin, Yunpeng
dc.contributor.authorKim, Taesoo
dc.contributor.authorRech, Jeromy J
dc.contributor.authorBidwell, Matthew
dc.contributor.authorMask, Walker
dc.contributor.authorMcCulloch, Iain
dc.contributor.authorYou, Wei
dc.contributor.authorAmassian, Aram
dc.contributor.authorRisko, Chad
dc.contributor.authorO'Connor, Brendan T
dc.contributor.authorAde, Harald
dc.date.accessioned2021-02-03T08:54:50Z
dc.date.available2021-02-03T08:54:50Z
dc.date.issued2021-01-12
dc.date.submitted2019-04-29
dc.identifier.citationGhasemi, 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
dc.identifier.issn1476-1122
dc.identifier.pmid33432145
dc.identifier.doi10.1038/s41563-020-00872-6
dc.identifier.urihttp://hdl.handle.net/10754/667205
dc.description.abstractRapid 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.
dc.description.sponsorshipY.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.
dc.publisherSpringer Nature
dc.relation.urlhttp://www.nature.com/articles/s41563-020-00872-6
dc.rightsArchived with thanks to Nature materials
dc.titleA molecular interaction-diffusion framework for predicting organic solar cell stability.
dc.typeArticle
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Division
dc.identifier.journalNature materials
dc.rights.embargodate2021-07-12
dc.eprint.versionPost-print
dc.contributor.institutionDepartment of Physics and Organic and Carbon Electronics Laboratories (ORaCEL), North Carolina State University, Raleigh, NC, USA.
dc.contributor.institutionDepartment of Materials Science and Engineering and Organic and Carbon Electronics Laboratories (ORaCEL), North Carolina State University, Raleigh, NC, USA.
dc.contributor.institutionDepartment of Mechanical and Aerospace Engineering and Organic and Carbon Electronics Laboratories (ORaCEL), North Carolina State University, Raleigh, NC, USA.
dc.contributor.institutionDepartment of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, NC, USA.
dc.contributor.institutionDepartment of Chemistry and Centre for Plastic Electronics, Imperial College London, London, UK.
dc.contributor.institutionDepartment of Chemistry and Center for Applied Energy Research, University of Kentucky, Lexington, KY, USA.
dc.contributor.institutionDepartment of Chemistry, Chemistry Research Laboratory, University of Oxford, Oxford, UK.
kaust.personMcCulloch, Iain
kaust.grant.numberN000141712204
dc.date.accepted2020-11-11
kaust.acknowledged.supportUnitInformation Technology
kaust.acknowledged.supportUnitOffice of Naval Research


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