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C O N C L U S I O N SIn this thesis, we have investigated the hybrid interfacecomposed by the ZnO metal oxide and the P3HT polymer.The physical properties of the hybrid interface have beeninvestigated starting from the P3HT alone, going throughthe metal oxide/polymer interface and concluding with aternary system where the surface was functionalized byusing optically active molecules.An additional investigation of the role of the solvent(seen as an optically inactive self-assembled layer) on theZnO surface has been provided as well.The results obtained highlight the importance of the structureand morphology of the polymer at the interface, thatcan depend on the size of the polymer nanocrystals synthesizedand on the different deposition regimes. Furthermorethe morphology of the binary system has been found dependingon the mechanism and kinetics of assembling ofthe polymer on the surface. Both the model studied havehighlighted the intrinsic disorder created at the interfacebetween the polymer and the metal oxide as a result of thespecific interactions between the P3HT and the ZnO andtheir crystal structure.The correlation between the P3HT crystallinity and (calculatedby the structure factor analysis) and the transportproperties (in particular the hole mobility), has been calculatedby means of an effective method based on geometricalconsiderations on the polymer order.As for the hybrid ternary systems, we provided evidencethat the use of optically active organic ZnPc molecules inducesthe formation of a stable self-assembled monolayeron the ZnO. This monolayer acts as an active electronicspacer between polymer and the metal oxide, hinderingthe electron-hole recombination process and allowing toobtain light absorption across all the visible spectrum, soimproving PV properties of P3HT/ZnO systems.The results presented in this thesis contribute to the understandingof the atomic scale morphology of hybrid polymer/metaloxide interfaces, only partially explored in pre-71
72 interaction between tetrahydrofuran solvent and zinc oxidevious literature. Present results suggest theoretical novelstrategies for the improvement of hybrid systems, particularlyfocusing on the role of self-assembled interlayers.
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Università degli Studi di Cagliari
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A C K N O W L E D G M E N T SI woul
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example of a novel class of systems
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C O N T E N T S1 introduction 11.1
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L I S T O F F I G U R E SFigure 1.1
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List of FiguresxiiiFigure 2.15 Init
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List of FiguresxvFigure 4.6Figure 4
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Figure 5.7Figure 5.8Figure A.1Figur
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2 introduction1-3 eV) and the trans
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4 introductionorder in such a compl
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6 introductionprocesses that need t
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8 introduction1.2 physical factors
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10 introductionrecovered by the int
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12 introductionA cheap and environm
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14 introductiondensed phases [63, 7
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P 3 H T - P O LY ( 3 - H E X Y LT H
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2.1 mechanism of assembling and mor
Page 40 and 41: 2.2 p3ht assembling and intermolecu
Page 42 and 43: 2.3 p3ht crystalline bulk phases 23
Page 44 and 45: 2.5 nanocrystalline p3ht 25Figure 2
Page 46 and 47: 2.5 nanocrystalline p3ht 27Table 2.
Page 48 and 49: 2.6 conclusions 29Figure 2.13.: Ini
Page 50 and 51: P O LY M E R / S E M I C O N D U C
Page 52 and 53: 3.3 adhesion of a single p3ht molec
Page 54 and 55: 3.4 p3ht/zno interface 35surface (t
Page 56 and 57: 3.5 p3ht/zno interface: low deposit
Page 58 and 59: 3.6 p3ht/zno interface: high deposi
Page 64 and 65: 3.7 effective model for the transpo
Page 66 and 67: 3.8 conclusions 47As for the low te
Page 68 and 69: T E R N A RY Z N O / Z N P C / P 3
Page 70 and 71: 4.1 self assembling of znpcs on zno
Page 72 and 73: 4.2 polymer interaction with znpcs
Page 74 and 75: 4.3 electronic and optical properti
Page 76 and 77: 4.3 electronic and optical properti
Page 78 and 79: 4.4 conclusions 59ties. The absorpt
Page 80 and 81: I N T E R A C T I O N B E T W E E N
Page 82 and 83: 5.2 solvent thf interaction with zn
Page 88 and 89: 5.3 conclusions 69γ L/L ∼ 0.112
Page 92 and 93: M O L E C U L A R D Y N A M I C SAa
Page 94 and 95: A.1 molecular dynamics 75a.1.2The t
Page 96 and 97: A.2 the force field 77Finally, τ t
Page 98 and 99: A.2 the force field 79Waals interac
Page 100 and 101: A.3 methods 81tional Theory (DFT) l
Page 102 and 103: B I B L I O G R A P H Y[1] http://w
Page 104 and 105: ibliography 85[17] J. D. Servaites,
Page 106 and 107: ibliography 87Zakeeruddin, and M. G
Page 108 and 109: ibliography 89Phys. Chem. Chem. Phy
Page 110 and 111: ibliography 91[65] D. J. Binks and
Page 112 and 113: ibliography 93cells,” Energy Envi
Page 114 and 115: ibliography 95[97] C. Ingrosso, A.
Page 116 and 117: ibliography 97298.15 k,” Journal
Page 118 and 119: ibliography 99charges. am1-bcc mode
Page 120: colophonThis document was typeset u
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