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Atomic-scale understanding of dichlorobenzene-assisted poly 3-hexylthiophene-2,5-diyl nanowire formation mechanism

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Date
2017-04
Author
Yağmurcukardeş, Mehmet
Kıymaz, D.
Zafer, C.
Senger, Ramazan Tuğrul
Şahin, Hasan
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Abstract
Low-dimensional Poly 3-hexylthiophene-2,5-diyl (P3HT) structures that serve efficient exciton dissociation in organic solar cells, play a major role in increasing the charge collection, and hence, the efficiency of organic devices. In this study, we theoretically and experimentally investigate the Dichlorobenzene (DCB)-assisted formation of P3HT nanowires. Our experiments show that the solution of DCB molecules drive randomly oriented P3HT polymers to form well-stacked nanowires by stabilizing tail-tail and π−π interactions. Here the question is how DCB molecules migrate into the P3HT layers while forming the nanowire structure. Our density functional theory-based calculations reveal that the vertical migration of the DCB molecules between P3HT layers is forbidden due to a high energy barrier that stems from strong alkyl chain-DCB interaction. In contrast to vertical diffusion, lateral diffusion of DCB molecules in between P3HT layers is much more likely. Our results show that migration of a DCB molecule occurs through the alkyl groups with a low energy barrier. Therefore, laterally diffused DCB molecules assist nucleation of top-to-top stacking of P3HT polymers and formation of well-ordered nanowires.
URI
http://doi.org/10.1016/j.molstruc.2017.01.027
http://hdl.handle.net/11147/6382
Collections
  • Physics / Fizik [414]
  • Photonics / Fotonik [39]
  • Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection [3276]
  • WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection [2953]


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