Geometric Complementarity and Electrostatic Fluctuation Control in Dual‐Asymmetric Acceptors for Efficient Organic Solar Cells
Abstract
ABSTRACT Asymmetric molecular design has emerged as an effective strategy for developing high‐performance acceptors for organic solar cells (OSCs). Here, we introduce a dual‐asymmetric topology strategy, in which the stereochemical configurations of both the central core and terminal groups are co‐engineered. Using this approach, we synthesized an isomeric pair, Th2Cl‐a‐2Cl and Th2Cl‐b‐2Cl and benchmarked them against the singly asymmetric a‐CH‐Th2Cl and Th2Cl‐4Cl. We find that the distinctive steric conformation of Th2Cl‐a‐2Cl promotes a geometrically complementary, interlocked packing motif within the crystal lattice. This not only reinforces the three‐dimensional network connectivity but, more importantly, gives rise to a more uniform local electrostatic environment at the molecular‐skeleton scale. As a result, Th2Cl‐a‐2Cl exhibits weaker and more balanced environment‐induced electrostatic fluctuations along the backbone, which helps reduce local electrostatic perturbations during charge transport. Consequently, PM6:Th2Cl‐a‐2Cl devices deliver a champion PCE of 20.18% with a high fill factor (FF) of 80.88%, while significantly suppressing the non‐radiative recombination loss (Δ E 3 ) to 0.190 eV. These results establish geometric complementarity and electrostatic homogeneity, achieved through topological engineering, as an effective route to improve the efficiency of OSCs.
Article Details
Authors (11)
Jiye Chen
State Key Laboratory of Elemento‐Organic Chemistry Frontiers Science Center For New Organic Matter China
Ruohan Wang
State Key Laboratory and Institute of Elemento-Organic Chemistry, The Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer Materials, Renewable Energy Conversion and Storage Center (RECAST), Frontiers Science Center for New Organic Matter, College of Chemistry
Peiran Wang
Department of Chemistry, KU Leuven, Celestijnenlaan 200F, 3001 Heverlee, Belgium
Hanzhe Shi
State Key Laboratory of Elemento‐Organic Chemistry Frontiers Science Center For New Organic Matter China
Wenkai Zhao
Frontiers Science Center for New Organic Matter, Tianjin Key Lab for Rare Earth Materials and Applications, Renewable Energy Conversion and Storage Center (RECAST), School of Materials Science and Engineering, National Institute for Advanced Materials
Longyu Li
State Key Laboratory of Elemento-Organic Chemistry, Frontiers Science Center for New Organic Matter, The Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer Materials, Institute of Polymer Chemistry, College of Chemistry, Renewable Energy Conversion and Storage Center (RECAST)
Jian Liu
Zhaoyang Yao
State Key Laboratory and Institute of Elemento-Organic Chemistry, The Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer Materials, Renewable Energy Conversion and Storage Center (RECAST), Frontiers Science Center for New Organic Matter, College of Chemistry
Chenxi Li
State Key Laboratory and Institute of Elemento-Organic Chemistry, The Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer Materials, Renewable Energy Conversion and Storage Center (RECAST), Frontiers Science Center for New Organic Matter, College of Chemistry
Xiangjian Wan
State Key Laboratory and Institute of Elemento-Organic Chemistry, The Centre of Nanoscale Science and Technology and Key Laboratory of Functional Polymer Materials, Renewable Energy Conversion and Storage Center (RECAST), Frontiers Science Center for New Organic Matter, College of Chemistry
Yongsheng Chen
Department of Neurosurgery The Tenth Affiliated Hospital Southern Medical University Dongguan China