Documento PDF - UniCA Eprints - UniversitÃ degli studi di Cagliari.

More documents

Recommendations

Info

List of FiguresxiiiFigure 2.15 Initial and relaxed configuration of aP3HT 4x16 crystal and correspondingS(q) in the interdigitation direction. 30Figure 3.1 ZnO wurtzite structure. 32Figure 3.2 Trench grooves (T.G.) and row of dimers(R.D.) in a portion of ZnO. 33Figure 3.3 Interaction and adhesion of a P3HTmolecule on a ZnO surface. 34Figure 3.4 Assembling of P3HT layers on the ZnOsurface. 36Figure 3.5 Final configuration of the LDR systemat low temperature. 37Figure 3.6 Structure factor in the three crystallographicdirections for the LDR interfaceat low (top) and room temperature(bottom). 38Figure 3.7 Final configuration of the LDR systemat 300 K. 38Figure 3.8 010 HDR system before (upper panel)and after (lower panel) the relaxationat low temperature. 39Figure 3.9 Structure factor in the three crystallographicdirections for the 010 HDRinterface at low and room temperature.40Figure 3.10 Final configuration of the 010 HDRsystem at 300 K. 40Figure 3.11 100 HDR system before (left) and after(right) the relaxation at low temperature.41Figure 3.12 Structure factor in the three crystallographicdirections for the 100 HDRinterface at low and room temperature.42Figure 3.13 Final configuration of the 100 HDRsystem at 300 K. 42Figure 3.14 Structure factor in the xy plane forthe HDR 100 (left) and 010 (right) systems.43
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 distance. 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]). 52Building 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
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 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 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 84 and 85:
Page 86 and 87:
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
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
show all

Documento PDF - UniCA Eprints - UniversitÃ degli studi di Cagliari.

You also want an ePaper? Increase the reach of your titles

Delete template?

Save as template?