Yagmurcukardes, M.Kiymaz, D.Zafer, C.Senger, R. T.Sahin, H.2019-10-272019-10-2720170022-28601872-80140022-28601872-8014https://doi.org/10.1016/j.molstruc.2017.01.027https://hdl.handle.net/11454/32200Low-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 pi-pi 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. (C) 2017 Elsevier B.V. All rights reserved.en10.1016/j.molstruc.2017.01.027info:eu-repo/semantics/closedAccessDensity functional theoryP3HT nanowiresDCB-Assisted formationpi-pi interactionArticle1134681686WOS:000394919100077Q2Q3