Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/6382
Title: Atomic-scale understanding of dichlorobenzene-assisted poly 3-hexylthiophene-2,5-diyl nanowire formation mechanism
Authors: Yağmurcukardeş, Mehmet
Kıymaz, D.
Zafer, C.
Senger, Ramazan Tuğrul
Şahin, Hasan
Keywords: Density functional theory
P3HT nanowires
DCB-Assisted formation
Nanowires
Issue Date: Apr-2017
Publisher: Elsevier Ltd.
Source: Yağmurcukardeş, M., Kıymaz, D., Zafer, C., Senger, R. T., and Şahin, H. (2017). Atomic-scale understanding of dichlorobenzene-assisted poly 3-hexylthiophene-2,5-diyl nanowire formation mechanism. Journal of Molecular Structure, 1134, 681-686. doi:10.1016/j.molstruc.2017.01.027
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
ISSN: 0022-2860
0022-2860
1872-8014
Appears in Collections:Photonics / Fotonik
Physics / Fizik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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