Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers.

@article{Kilina2013EffectOP,
  title={Effect of Packing on Formation of Deep Carrier Traps in Amorphous Conjugated Polymers.},
  author={Svetlana V Kilina and Naveen K. Dandu and Enrique R Batista and Avadh Saxena and Richard L. Martin and Darryl L. Smith and Sergei Tretiak},
  journal={The journal of physical chemistry letters},
  year={2013},
  volume={4 9},
  pages={
          1453-9
        }
}
We theoretically investigate the role of conformational disorder and intermolecular interactions on the localization properties of electronic states, leading to the formation of carrier traps in amorphous aggregates of conjugated polymers. Samples of amorphous conformations of poly(p-phenylene vinylene) (PPV), poly2-methoxy-5-(2-ethyl-hexyloxy)PPV (MEH-PPV), and [poly-(9,9'-dioctyluorene)] (PFO) oligomers are simulated by classical molecular dynamics, while their electronic structure is… CONTINUE READING
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