The Multiplicity of π–π Interactions of Fused-Ring Electron Acceptor Polymorphs on the Exciton Migration and Charge Transport

• Published in: The journal of physical chemistry letters Vol. 14; no. 9; pp. 2331 - 2338
• Main Authors: Xie, Guojing, Zhou, Jiadong, Tang, Ningning, Zhang, Yu, Liu, Linlin, Xie, Zengqi, Ma, Yuguang
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 09.03.2023
• Subjects: Physical Insights into Materials and Molecular Properties
• ISSN: 1948-7185; 1948-7185
• DOI: 10.1021/acs.jpclett.3c00262

Efficient long-range exciton migration and charge transport are the key parameters for organic photovoltaic materials, which strongly depend on the molecular stacking modes. Herein, we extracted the stacked structures of the archetype fused-ring electron acceptor molecule, ITIC, based on the information on four polymorphic crystals and investigated the relationship between molecular stacking modes and exciton migration/charge transport properties through the intermolecular Coulomb coupling and charge transfer integral calculation. Experimentally, the thin film texture is crystallized through a post-annealing treatment through grazing-incidence wide-angle X-ray scattering (GIWAXS) measurements, which lead to the enhanced exciton migration through exciton–exciton annihilation in the femtosecond transient absorption (fs-TA) measurements. This work demonstrates the relationship between the molecular arrangement and the exciton migration and electron transport and highlights the significance of optimizing molecular stacking for the development of high-performance electron acceptor materials.