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C O N T E N T S1 introduction 11.1 Hybrid interfaces for photovoltaics 11.2 Physical factors relevant for photoconversionat hybrid interfaces 81.3 Theoretical modeling of hybrid interfaces 121.4 Aims and outline of this Thesis 142 p3ht - poly(3-hexylthiophene) 172.1 Mechanism of assembling and morphologyof crystalline P3HT 172.2 P3HT assembling and intermolecular forces 212.3 P3HT crystalline bulk phases 222.4 P3HT surfaces 242.5 Nanocrystalline P3HT 242.6 Conclusions 283 polymer/semiconductor interface 313.1 Hybrid Interfaces 313.2 Zinc Oxide 323.3 Adhesion of a single P3HT molecule on theZinc Oxide surface 333.4 P3HT/ZnO interface 343.5 P3HT/ZnO interface: Low Deposition Rate 363.6 P3HT/ZnO interface: High Deposition Rate 383.7 Effective model for the transport properties 443.8 Conclusions 474 ternary zno/znpc/p3ht system 494.1 Self assembling of ZnPcs on ZnO surface 504.1.1 Interaction of a single ZnPc with theZnO surface 504.1.2 Aggregation of ZnPc on ZnO 514.2 Polymer interaction with ZnPcs functionalizedZinc Oxide 534.3 Electronic and optical properties of the system554.3.1 Electronic level alignment 554.3.2 Charge densities and recombination 57ix
xcontents4.3.3 Absorption spectra 584.4 Conclusions 595 interaction between tetrahydrofuran solventand zinc oxide 615.1 Role of the solvent in the synthesis of hybrids615.2 Solvent THF interaction with ZnO 635.2.1 Interaction between the THF moleculeand the ZnO surface 635.2.2 Interaction between the THF liquid solventand ZnO surface at room temperature655.3 Conclusions 69conclusions 71a molecular dynamics 73a.1 Molecular Dynamics 73a.1.1 Verlet algorithm 73a.1.2 The thermodynamic ensembles 75a.1.3 Temperature control 75a.1.4 Perio<strong>di</strong>c Boundary Con<strong>di</strong>tions (PBC) 77a.2 The force field 77a.2.1 Bonded interaction 78a.2.2 Non-bonded interaction 78a.3 Methods 80bibliography 83
Page 1 and 2: Università degli Studi di Cagliari
Page 4: A C K N O W L E D G M E N T SI woul
Page 7 and 8: example of a novel class of systems
Page 12 and 13: L I S T O F F I G U R E SFigure 1.1
Page 14 and 15: List of FiguresxiiiFigure 2.15 Init
Page 16 and 17: List of FiguresxvFigure 4.6Figure 4
Page 18: Figure 5.7Figure 5.8Figure A.1Figur
Page 21 and 22: 2 introduction1-3 eV) and the trans
Page 23 and 24: 4 introductionorder in such a compl
Page 25 and 26: 6 introductionprocesses that need t
Page 27 and 28: 8 introduction1.2 physical factors
Page 29 and 30: 10 introductionrecovered by the int
Page 31 and 32: 12 introductionA cheap and environm
Page 33 and 34: 14 introductiondensed phases [63, 7
Page 36 and 37: P 3 H T - P O LY ( 3 - H E X Y LT H
Page 38 and 39: 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
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3.6 p3ht/zno interface: high deposi
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3.6 p3ht/zno interface: high deposi
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3.7 effective model for the transpo
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3.8 conclusions 47As for the low te
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T E R N A RY Z N O / Z N P C / P 3
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4.1 self assembling of znpcs on zno
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4.2 polymer interaction with znpcs
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4.3 electronic and optical properti
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4.3 electronic and optical properti
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4.4 conclusions 59ties. The absorpt
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I N T E R A C T I O N B E T W E E N
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5.2 solvent thf interaction with zn
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Page 86 and 87:
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5.3 conclusions 69γ L/L ∼ 0.112
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C O N C L U S I O N SIn this thesis
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M O L E C U L A R D Y N A M I C SAa
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A.1 molecular dynamics 75a.1.2The t
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A.2 the force field 77Finally, τ t
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A.2 the force field 79Waals interac
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A.3 methods 81tional Theory (DFT) l
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B I B L I O G R A P H Y[1] http://w
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ibliography 85[17] J. D. Servaites,
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ibliography 87Zakeeruddin, and M. G
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ibliography 89Phys. Chem. Chem. Phy
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ibliography 91[65] D. J. Binks and
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ibliography 93cells,” Energy Envi
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ibliography 95[97] C. Ingrosso, A.
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ibliography 97298.15 k,” Journal
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ibliography 99charges. am1-bcc mode
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colophonThis document was typeset u
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