Polymer Crystallinity and Transport Properties at the Poly(3-hexylthiophene)/Zinc Oxide Interface

By means of large-scale atomistic simulations, we investigate theoretically the interface between poly(3-hexylthiophene) (P3HT) and zinc oxide. We observe a spontaneous tendency of the polymer to disorder close to the surface, and we attribute such a result to lattice spacing mismatch. By using simple effective models, we calculate the maximum polymer mobility normal to the surface that turns out to be strongly affected by the disorder at the interface. According to the present analysis, we propose that modifications of the polymer and the lattice parameter of the inorganic substrate could improve the overall transport properties at the interface.