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      Molecular orientation-dependent energetic shifts in solution-processed non-fullerene acceptors and their impact on organic photovoltaic performance

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          Abstract

          The non-fullerene acceptors (NFAs) employed in state-of-art organic photovoltaics (OPVs) often exhibit strong quadrupole moments which can strongly impact on material energetics. Herein, we show that changing the orientation of Y6, a prototypical NFA, from face-on to more edge-on by using different processing solvents causes a significant energetic shift of up to 210 meV. The impact of this energetic shift on OPV performance is investigated in both bilayer and bulk-heterojunction (BHJ) devices with PM6 polymer donor. The device electronic bandgap and the rate of non-geminate recombination are found to depend on the Y6 orientation in both bilayer and BHJ devices, attributed to the quadrupole moment-induced band bending. Analogous energetic shifts are also observed in other common polymer/NFA blends, which correlates well with NFA quadrupole moments. This work demonstrates the key impact of NFA quadruple moments and molecular orientation on material energetics and thereby on the efficiency of high-performance OPVs.

          Abstract

          Non-fullerene acceptors with large quadrupole moments strongly affect thin-film energetics. Here, the authors show a significant energetic shift (>200 meV) of Y6 upon changing its orientation from face-on to more edge-on using different solvents and its critical impact on organic photovoltaics.

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          Most cited references68

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          Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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            From ultrasoft pseudopotentials to the projector augmented-wave method

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              Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

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                Author and article information

                Contributors
                daiki.minami@samsung.com
                j.durrant@imperial.ac.uk
                ji-seon.kim@imperial.ac.uk
                Journal
                Nat Commun
                Nat Commun
                Nature Communications
                Nature Publishing Group UK (London )
                2041-1723
                4 April 2023
                4 April 2023
                2023
                : 14
                : 1870
                Affiliations
                [1 ]GRID grid.7445.2, ISNI 0000 0001 2113 8111, Department of Physics and Centre for Processable Electronics, , Imperial College London, ; London, SW7 2AZ UK
                [2 ]GRID grid.7445.2, ISNI 0000 0001 2113 8111, Department of Chemistry and Centre for Processable Electronics, , Imperial College London, ; London, W12 0BZ UK
                [3 ]GRID grid.42687.3f, ISNI 0000 0004 0381 814X, School of Energy and Chemical Engineering, , Ulsan National Institute of Science and Technology (UNIST), ; Ulsan, 44919 Republic of Korea
                [4 ]GRID grid.42687.3f, ISNI 0000 0004 0381 814X, Graduate School of Carbon Neutrality, , Ulsan National Institute of Science and Technology (UNIST), ; Ulsan, 44919 Republic of Korea
                [5 ]GRID grid.419666.a, ISNI 0000 0001 1945 5898, CSE team, Innovation Center, Samsung Electronics, ; Co. Ltd., 1 Samsungjeonja-ro, Hwaseong-si, Gyeonggi-do 18448 Republic of Korea
                [6 ]GRID grid.4827.9, ISNI 0000 0001 0658 8800, SPECIFIC IKC, Department of Materials, , University of Swansea, Bay Campus, ; Swansea, SA1 8EN UK
                [7 ]GRID grid.10784.3a, ISNI 0000 0004 1937 0482, Present Address: Department of Physics, , The Chinese University of Hong Kong, New Territories, ; Hong Kong, 999077 China
                [8 ]GRID grid.262229.f, ISNI 0000 0001 0719 8572, Present Address: Department of Chemistry Education, Graduate Department of Chemical Materials, Institute for Plastic Information and Energy Materials, Sustainable Utilization of Photovoltaic Energy Research Center/Engineering Research Center, , Pusan National University, ; Busan, 46241 Republic of Korea
                Author information
                http://orcid.org/0000-0002-4434-7271
                http://orcid.org/0000-0002-9732-388X
                http://orcid.org/0000-0002-8745-3277
                http://orcid.org/0000-0002-6595-4468
                http://orcid.org/0009-0007-9230-4747
                http://orcid.org/0000-0001-8353-7345
                http://orcid.org/0000-0003-4715-3656
                Article
                37234
                10.1038/s41467-023-37234-0
                10073232
                37015916
                9a16a237-7823-40ca-9c62-2d1b40cd0886
                © The Author(s) 2023

                Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

                History
                : 7 September 2022
                : 8 March 2023
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                © The Author(s) 2023

                Uncategorized
                solar cells,materials for energy and catalysis
                Uncategorized
                solar cells, materials for energy and catalysis

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