Composition and processing dependent miscibility of P3HT and PCBM in organic solar cells by coarse-grained molecular simulations

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 journalArticlepeer-review

17 Scopus citations


Organic solar cells (OSC) based on semiconducting polymers and electron-acceptor fullerene materials have shown tremendous promise in the past decade as an inexpensive and environment friendly renewable energy source. Morphology of the bulkheterojuction (BHJ) photoactive layer significantly affects the power conversion efficiency (PCE) of OSC devices. Mixtures of poly-(3-hexyl-thiophene) (P3HT) and phenyl-C61-butyric acid methyl ester (PCBM) have been a popular choice of organic materials due to their inexpensive synthesis and high thermal and mechanical stability. Composition and thermal processing significantly influence the miscibility of the donor-acceptor phases and the optimum device efficiency. We employ coarse-grained molecular dynamics simulations (CGMD) to investigate the miscibility of P3HT in PCBM with the Flory-Huggins interaction parameter, which suggests that exciton diffusion and transport are benefitted from an increase in both the PCBM mass loading and the P3HT chain length. Our predictions reveal that thermal annealing phase separates the polymers into an ordered phase that is beneficial for charge transport. Increased P3HT chain length and an equi-weight mixture composition optimizes the miscibility and polymer domain sizes, suggesting processing conditions that can enhance power conversion.

Original languageEnglish (US)
Pages (from-to)112-115
Number of pages4
JournalComputational Materials Science
StatePublished - Dec 1 2018


  • Bulkheterojunction
  • Coarse-grained molecular dynamics
  • Morphology
  • Organic solar cells

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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