Documento PDF - UniCA Eprints - Università degli studi di Cagliari.
Documento PDF - UniCA Eprints - Università degli studi di Cagliari.
Documento PDF - UniCA Eprints - Università degli studi di Cagliari.
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xivList of FiguresFigure 3.15Figure 3.16Figure 3.17Figure 4.1Figure 4.2Figure 4.3Figure 4.4Figure 4.5Comparison between the relative transferintegral J αβ /J 0 as computed approximatingthiophene rings by ellipses (redline) and first-principles calculations(green line). 45Normal mobility obtained at 1 K byapproximating the thiophene rings withellipses of eccentricity ɛ = 1.15. 46Normal mobility obtained at 300 K byapproximating the thiophene rings withellipses of eccentricity ɛ = 1.15. 47Interaction between a ZnPc moleculeand the ZnO surface as a function ofthe <strong>di</strong>stance. 50Comparison between the structure ofa ZnPc molecule relaxed on the ZnOsurface by performing DFT (left) orMPMD (right) calculations. (The DFTfigure is taken from [4]). 51Modality of aggregation of ZnPcs onZnO. Left: head-to-tail configuration;middle: face-to-face configuration; right:slipped cofacial configuration (figurefrom [5]). 52Buil<strong>di</strong>ng of a layer of ZnPcs on theZnO surface starting from a single relaxedmolecule. 53Attraction basin between the ZnO/Zn-Pcs interface and the P3HT oligomerand final configuration of the ternarysystem after the relaxation. 54