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<p>The morphological evolution of poly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) bulk heterojunction active layers during solvent evaporation represents a critical determinant of organic photovoltaic device performance. This study employs coarse-grained molecular dynamics simulations based on the Martini 3.0 force field to investigate the structural reorganization of P3HT: PCBM: chlorobenzene ternary systems under controlled evaporation conditions. Two distinct solvent removal protocols (1% and 3.75% chlorobenzene removal per step) were systematically evaluated to elucidate their impact on donor-acceptor phase separation and interfacial morphology. The simulation system comprised 75 P3HT chains (degree of polymerization = 48), 526 PCBM molecules, and 2500 chlorobenzene molecules within a 15 × 15 × 44&#xa0;nm³ periodic simulation box. Structural analysis through radial distribution functions, density profiles, and cluster analysis revealed significant differences in phase separation behavior between the two evaporation rates. Slower evaporation (1% removal) promoted enhanced P3HT chain ordering and more favorable donor-acceptor interfacial contact, while rapid evaporation (3.75% removal) led to kinetically trapped morphologies with reduced structural order. The findings provide molecular-level insights into processing-structure relationships in organic photovoltaic active layers and offer guidance for optimizing solution-processing conditions. Furthermore, the quantitative comparison between slow and fast solvent evaporation provides predictive insights that can guide experimental protocols and bridge the gap between computational modeling and device fabrication.</p>

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Solvent driven morphology for molecular level insights into enhancing organic solar cell performance in P3HT-PCBM bulk heterojunctions

  • 期刊论文

  • 发表日期：

    2025年11月11日

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  • Salah Eddine Seghiri,
  • Sid Ahmed Sabeur,
  • M.A. Ghebouli,
  • B. Ghebouli,
  • Talal M. Althagafi,
  • S. Alomairy,
  • M. Fatmi,
  • Mustafa Jaipallah Abdelmageed Abualreish

摘要

The morphological evolution of poly(3-hexylthiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) bulk heterojunction active layers during solvent evaporation represents a critical determinant of organic photovoltaic device performance. This study employs coarse-grained molecular dynamics simulations based on the Martini 3.0 force field to investigate the structural reorganization of P3HT: PCBM: chlorobenzene ternary systems under controlled evaporation conditions. Two distinct solvent removal protocols (1% and 3.75% chlorobenzene removal per step) were systematically evaluated to elucidate their impact on donor-acceptor phase separation and interfacial morphology. The simulation system comprised 75 P3HT chains (degree of polymerization = 48), 526 PCBM molecules, and 2500 chlorobenzene molecules within a 15 × 15 × 44 nm³ periodic simulation box. Structural analysis through radial distribution functions, density profiles, and cluster analysis revealed significant differences in phase separation behavior between the two evaporation rates. Slower evaporation (1% removal) promoted enhanced P3HT chain ordering and more favorable donor-acceptor interfacial contact, while rapid evaporation (3.75% removal) led to kinetically trapped morphologies with reduced structural order. The findings provide molecular-level insights into processing-structure relationships in organic photovoltaic active layers and offer guidance for optimizing solution-processing conditions. Furthermore, the quantitative comparison between slow and fast solvent evaporation provides predictive insights that can guide experimental protocols and bridge the gap between computational modeling and device fabrication.