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2.5 nanocrystalline p3ht 27Table 2.1.: Interdigitation distance in a P3HT bulk depending on thenumber of s- and h-foils.h s h-foils distance2 4 15.322 8 13.662 16 13.852 8 (pbc) 13.094 4 15.704 8 13.094 16 12.824 8 (pbc) 14.288 4 16.118 8 12.828 16 12.828 8 (pbc) 14.2816 4 16.1116 8 14.7416 16 12.5716 8 (pbc) 14.614 (pbc) 4 17.954 (pbc) 8 13.094 (pbc) 16 12.824 (pbc) 8 (pbc) 16.11
28 p3ht - poly(3-hexylthiophene)Figure 2.12.: S(q) for 010 and 100 surfaces relaxed at 1 K and at roomtemperature.associated to a contemporary twisting of the structure thattends to assume a spherical shape in order to minimize thesurface energy (see Figure 2.15).Figure 2.14 and Figure 2.15 show the initial and final configurationsof two P3HT nanocrystals of size hxs of 16x16and 4x16 respectively. In the insets, the structure of the 010surfaces are shown together with the actual interdigitationdistance decrease. In the same figures the structure factorsS(q) along the y direction (the interdigitation direction) arereported before and after the relaxation. The S y peaks arelower than those of an ideal s-crystal, confirming the increaseof disorder and they shift toward higher q values,attesting the reduction in the interdigitation distance.2.6 conclusionsThe present analysis provides evidence that severe changesof lattice parameters and morphology are expected for finitesize polymers nanocrystals. This must be taken into
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 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 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 90 and 91: C O N C L U S I O N SIn this thesis
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
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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,
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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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