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ibliography 93cells,” Energy Environ. Sci., vol. 5, pp. 8457–8474, 2012.(Cited on page 17.)[82] T. J. Prosa, M. J. Winokur, J. Moulton, P. Smith,and A. J. Heeger, “X-ray structural studies of poly(3-alkylthiophenes): an example of an inverse comb,”Macromolecules, vol. 25, no. 17, pp. 4364–4372, 1992.(Cited on pages 17 and 22.)[83] S. V. Meille, V. Romita, T. Caronna, A. J. Lovinger,M. Catellani, and L. Belobrzeckaja, “Influenceof molecular weight and regioregularity on thepolymorphic behavior of poly(3-decylthiophenes),”Macromolecules, vol. 30, no. 25, pp. 7898–7905, 1997.(Cited on page 17.)[84] K. Zhao, L. Xue, J. Liu, X. Gao, S. Wu, Y. Han, andY. Geng, “A new method to improve poly(3-hexylthiophene) (p3ht) crystalline behavior: Decreasingchains entanglement to promote orderâĹŠdisordertransformation in solution,” Langmuir, vol. 26, no. 1,pp. 471–477, 2010. (Cited on pages 17 and 35.)[85] S. Dag and L.-W. Wang, “Packing structure of poly(3-hexylthiophene) crystal: Ab initio and molecular dynamicsstudies,” The Journal of Physical Chemistry B,vol. 114, no. 18, pp. 5997–6000, 2010. (Cited onpage 18.)[86] S.Tsuzuki, K. Honda, and R. Azumi, “Model chemistrycalculations of thiophene dimer interactions:Origin of π-stacking,” J. Am. Chem. Soc., vol. 124,pp. 12200–12209, 2002. (Cited on page 18.)[87] M. D. Graef and M. E. McHenry, Structure of Materials:An Introduction to Crystallography, Diffraction andSymmetry. Cambridge University Press, 2012. (Citedon page 23.)[88] W. Cai, X. Gong, and Y. Cao, “Polymer solar cells:Recent development and possible routes for improvementin the performance,” Solar Energy Materials andSolar Cells, vol. 94, no. 2, pp. 114–127, 2010. (Cited onpage 31.)
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Page 1 and 2:
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
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2.2 p3ht assembling and intermolecu
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2.3 p3ht crystalline bulk phases 23
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2.5 nanocrystalline p3ht 25Figure 2
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2.5 nanocrystalline p3ht 27Table 2.
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2.6 conclusions 29Figure 2.13.: Ini
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P O LY M E R / S E M I C O N D U C
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3.3 adhesion of a single p3ht molec
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3.4 p3ht/zno interface 35surface (t
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3.5 p3ht/zno interface: low deposit
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3.6 p3ht/zno interface: high deposi
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3.6 p3ht/zno interface: high deposi
Page 62 and 63: 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
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 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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