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In this work, five 1<jats:italic>H<\/jats:italic>\u2010indene\u20101,3(2<jats:italic>H<\/jats:italic>)dione\u2010benzene structured halogenated solid additives namely INB\u20105F, INB\u20103F, INB\u20101F, INB\u20101Cl, and INB\u20101Br with gradually varied electrostatic potential are designed and utilized to regulate the structural order of polymer donor PM6. Molecular dynamics simulations demonstrate that although the dione unit of these additives tends to adsorb on the backbone of PM6, the reduced electrostatic potential of the halogen\u2010substituted benzene can shift the benzene interacting site from alkyl side chains to the conjugated backbone of PM6, not only leading to enhanced \u03c0\u2013\u03c0 stacking in out\u2010of\u2010plane but also arising new \u03c0\u2013\u03c0 stacking in in\u2010plane together with the appearance of multiple backbone stacking in out\u2010of\u2010plane, consequent to the co\u2010existence of face\u2010on and edge\u2010on molecular orientations. This molecular packing transformation further translates to enhanced charge transport and suppressed carrier recombination in their photovoltaics, with a maximum power conversion efficiency of 19.4% received in PM6\/L8\u2010BO layer\u2010by\u2010layer deposited organic solar cells.<\/jats:p>","DOI":"10.1002\/smll.202401050","type":"journal-article","created":{"date-parts":[[2024,3,21]],"date-time":"2024-03-21T10:41:22Z","timestamp":1711017682000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":16,"title":["Electrostatic Potential Design of Solid Additives for Enhanced Molecular Order of Polymer Donor in Efficient Organic Solar Cells"],"prefix":"10.1002","volume":"20","author":[{"given":"Zhenghong","family":"Chen","sequence":"first","affiliation":[{"name":"School of Materials Science and Engineering Wuhan University of Technology  Wuhan 430070 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