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L I S T O F F I G U R E SFigure 1.1Figure 1.2Figure 1.3Figure 1.4Figure 1.5Figure 2.1Figure 2.2Figure 2.3Figure 2.4Figure 2.5Working principle of an organic bilayersolar cell. 3Characteristic voltage-current of a solarcell. 4Organic photovoltaic efficiencies from1986 to 2013 (figure from [1]). 5Efficiency of hybrid solar cells composedby P3HT and TiO 2 or ZnO. 6Normalized UV-Vis absorption spectrafor thin films (6 nm) of P3HT onglass (squares), ZnO (circles), and C 16 SHmodified ZnO (triangles) (figure fromref.[2]). 10P3HT molecule composed by 16 thiophenes.18Interaction energy of a thiophene dimeras a function of the thiophenes distancecalculated according to MPMD(symbols) CCSD(T) (continuous line)and MP2 (dotted line) methods (figurefrom [3]). 19Assembling of P3HT molecules. In theh-mechanism the assembling of singleP3HT chains is driven by the π −π interactions, resulting in the formationof h-foil (left). In the s-mechanismthe assembling brings to the formationof s-foils (right). 20Static interaction between two P3HTchains at different π − π distances. 20Static interaction between two P3HTchains at different interdigitation distances.21xi
xiiList of FiguresFigure 2.6Figure 2.7Perspective-view (left), top-view (center)and side-view (right) of P3HT equilibriumstructures. The white box representthe othorombic unit cell withthe corresponding lattice parameters(figures from [3]). 21Energy landscapes obtained by MP forthe bulk P3HT structure. The latticeparameters are referred to the equilibriumvalues a 0 and b 0 while the totalenergy is referred to the energyof two unbound chains (figure from[3]). 22Figure 2.8 Assembling of P3HT foils. In the h-mechanism (top), two h-foils assemblein a zigzag-like final structure. Inthe s-mechanism (bottom), one s-foilstacks on top of a P3HT semi bulkin the aligned final structure (figurefrom [3]). 23Figure 2.9Figure 2.10Figure 2.11Figure 2.12Figure 2.13Figure 2.14P3HT ideal s-crystal (left), P3HT bulkrelaxed at low temperature (center) andP3HT bulk after a room temperatureannealing (right). 24S(q) for an ideal s-crystal and for abulk relaxed at 1 K and 300 K. Thedirection x is parallel to the backbone(top panel), the y corresponds to theinterdigitation (middle panel) and thez to the π − π (bottom panel). 25Configuration of a P3HT 010 (top) and100 (bottom) surfaces after a low temperaturerelaxation (left) and a roomtemperature annealing (right). 26S(q) for 010 and 100 surfaces relaxedat 1 K and at room temperature. 28Initial and relaxed configuration of aP3HT 8x4 crystal. 29Initial and relaxed configuration of aP3HT 16x16 crystal and correspondingS(q) in the interdigitation direction.30
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 10 and 11: C O N T E N T S1 introduction 11.1
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
Page 60 and 61: 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:
Page 88 and 89:
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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