Modeling of Nanoscale Morphology of Regioregular Poly(3-hexylthiophene) on a ZnO (10(1)over-bar0) Surface

We report detailed ab initio calculations of poly(3-hexylthiophene) (P3HT) on top of a ZnO (10 (1) over bar0) surface. We studied different absorption sites and orientations. We found that the P3HT chain prefers to lay along the dimer row direction of the ZnO surface. We also found strong coupling between the P3HT molecule and the ZnO substrate in the conduction band states, while minimum coupling in the valence band states.