Modulation of Molecular Quadrupole Moments by Phenyl Side-Chain Fluorination for High-Voltage and High-Performance Organic Solar Cells

The ground-state charge generation (GSCG) in photoactive layers determines whether the photogenerated carriers occupy the deep trap energy levels, which, in turn, affects the device performance of organic solar cells (OSCs). In this work, charge-quadrupole electrostatic interactions are modulated to achieve GSCG through a molecular strategy of introducing different numbers of F atom substitutions on the BTA3 side chain. The results show that 8F substitution (BTA3–8F) and 16F substitution (BTA3–16F) lead to different patterns of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energy level changes. The perfluorination of the phenyl side chain endows BTA3–16F with a LUMO…

• NN
  National Natural Science Foundation of China

  Awards: 52373176, 52472255
• JU
  Jiaxing University