Effect of polydispersity on the bulk-heterojunction morphology of P3HT:PCBM solar cells

Joydeep Munshi, Umar Farooq Ghumman, Akshay Iyer, Rabindra Dulal, Wei Chen, Te Yu Chien, Ganesh Balasubramanian*

*Corresponding author for this work

Research output: Contribution to journalArticle

8 Scopus citations

Abstract

Bulk heterojunctions (BHJs) based on semiconducting electron–donor polymer and electron–acceptor fullerene have been extensively investigated as potential photoactive layers for organic solar cells (OSCs). In the experimental studies, poly-(3-hexyl-thiophene) (P3HT) polymers are hardly monodisperse as the synthesis of highly monodisperse polymer mixture is a near impossible task to achieve. However, the majority of the computational efforts on P3HT: phenyl-C61-butyric acid methyl ester (P3HT:PCBM)-based OSCs, a monodisperse P3HT is usually considered. Here, results from coarse-grained molecular dynamics simulations of solvent evaporation and thermal annealing process of the BHJ are shared describing the effect of variability in molecular weight (also known as polydispersity) on the morphology of the active layer. Results affirm that polydispersity is beneficial for charge separation as the interfacial area is observed to increase with higher dispersity. Calculations of percolation and orientation tensors, on the other hand, reveal that a certain polydispersity index ranging between 1.05 and 1.10 should be maintained for optimal charge transport. Most importantly, these results point out that the consideration of polydispersity should be considered in computational studies of polymer-based OSCs.

Original languageEnglish (US)
Pages (from-to)895-903
Number of pages9
JournalJournal of Polymer Science, Part B: Polymer Physics
Volume57
Issue number14
DOIs
StatePublished - Jul 15 2019

Keywords

  • P3HT:PCBM
  • bulk heterojunction
  • coarse-grained molecular dynamics
  • organic solar cell
  • polydispersity index

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry
  • Polymers and Plastics
  • Materials Chemistry

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