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Modelling of P3HT:PCBM interface using coarse-grained forcefield derived from accurate atomistic forcefield.

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  • 1Solar Energy Research Institute of Singapore (SERIS), National University of Singapore, 7 Engineering Drive 1, Block E3A, #06-01, Singapore 117574. mseasn@nus.edu.sg.

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Summary

Thermal treatment of P3HT:PCBM bulk heterojunctions reveals P3HT ordering at interfaces, influencing C60 diffusion. This guides proposed morphological evolution for optimized organic electronics.

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Area of Science:

  • Materials Science
  • Polymer Science
  • Computational Chemistry

Background:

  • Understanding the morphology of bulk heterojunctions (BHJs) is crucial for organic electronic device performance.
  • P3HT:PCBM is a model system for BHJs, but its morphological evolution under thermal treatment requires detailed investigation.

Purpose of the Study:

  • To elucidate the morphological evolution of P3HT:PCBM BHJs during thermal treatment.
  • To investigate the influence of P3HT orientation on interfacial properties and C60 diffusion.
  • To propose a model for the morphological evolution process.

Main Methods:

  • Coarse-grained Molecular Dynamics (MD) simulations with a validated forcefield.
  • Analysis of P3HT crystallinity near interfaces with varying P3HT orientations (face-on, edge-on, end-on).
  • Investigation of C60 diffusion pathways in amorphous and crystalline P3HT using energy-based and solvent surface approaches.

Main Results:

  • P3HT ordering near the interface is observed for face-on and amorphous P3HT, but not for edge-on and end-on configurations due to weaker interfacial interactions.
  • Interfacial energy analysis indicates stronger interactions for face-on and amorphous P3HT.
  • C60 diffusion in amorphous P3HT occurs via chain motion-assisted pathways, while in crystalline P3HT, it is restricted to grain boundaries.

Conclusions:

  • The study proposes a morphological evolution model for P3HT:PCBM BHJs.
  • This evolution involves nucleation crystallization at the interface, followed by PCBM diffusion.
  • Understanding these processes is key for optimizing BHJ morphology in organic electronics.