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1.4 aims and outline of this thesis 15Hybrid interfaces between the polymer and the ZnO metaloxide are studied in detail in the second chapter. The P3HT/ZnOsystem is investigated by using different models, dependingon the deposition kinetics of the polymer on the surface.The polymer order at the interface is analyzed by astructural analysis based on the calculated structure factorand the charges mobility is estimated by using an effectivemethod based on the Marcus theory giving effective transportproperties of the generated models.In the third chapter, in order to investigate the effectsof optically active and self assembled interlayers, we studythe ternary system P3HT/ZnPc/ZnO composed by the doubleinterface ZnPc/ZnO and ZnPc/P3HT. This model ofternary interface, created by MPMD methods, is the startingpoint for an ab initio study of its optical and electronicproperties. These P3HT/ZnPc/ZnO interface turns out tobe very promising in the design of new systems able to operatein the whole extent of the solar light and allowing adirect anchoring of the dye to the substrate.Finally, the fourth chapter takes into account the presenceof optically inactive layers on ZnO. In particular weconsider the case of the solvent tetrahydrofuran (THF) andwe study the possible effects due to the presence of suchan organic interlayer in polymer/metal oxide systems. Theinteraction between the THF molecule and the ZnO is studied,as well as the formation of a wetting layer from theliquid phase at room temperature.A brief introduction to the methods used in this work isdone in the section section A.3.