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ibliography 95[97] C. Ingrosso, A. Petrella, P. Cosma, M. L. Curri,M. Striccoli, and A. Agostiano, “Hybrid junctionsof zinc(ii) and magnesium(ii) phthalocyanine withwide-band-gap semiconductor nano-oxides: Spectroscopicand photoelectrochemical characterization,”The Journal of Physical Chemistry B, vol. 110, no. 48,pp. 24424–24432, 2006. (Cited on page 51.)[98] C. Ingrosso, A. Petrella, M. Curri, M. Striccoli,P. Cosma, P. Cozzoli, and A. Agostiano, “Photoelectrochemicalproperties of hybrid junctions based onzinc phthalocyanine and semiconducting colloidalnanocrystals,” Electrochimica Acta, vol. 51, no. 24,pp. 5120 – 5124, 2006. (Cited on page 51.)[99] X.-F. Zhang, Q. Xi, and J. Zhao, “Fluorescent andtriplet state photoactive j-type phthalocyanine nanoassemblies: controlled formation and photosensitizingproperties,” J. Mater. Chem., vol. 20, pp. 6726–6733, 2010. (Cited on pages 51 and 52.)[100] G. Mattioli, F. Filippone, P. Alippi, P. Giannozzi,and A. A. Bonapasta, “A hybrid zinc phthalocyanine/zincoxide system for photovoltaic devices: adft and tddfpt theoretical investigation,” J. Mater.Chem., vol. 22, pp. 440–446, 2012. (Cited on pages 55and 56.)[101] I. Frank, J. Hutter, D. Marx, and M. Parrinello,“Molecular dynamics in low-spin excited states,” TheJournal of Chemical Physics, vol. 108, no. 10, pp. 4060–4069, 1998. (Cited on page 55.)[102] L. Edwards and M. Gouterman, “Porphyrins. XV.Vapor Absorption Spectra and Stability: Phthalocyanines,”J. Mol. Spectr., vol. 33, pp. 292–310, 1970.(Cited on page 59.)[103] R. McCullough and P. Ewbank, Handbook of ConductingPolymers. Marcel Dekker, New York, 1998. (Citedon page 59.)[104] G. R. Strobl, The Physics of Polymers: Concepts for Understan<strong>di</strong>ngTheir Structures and Behavior. SpringerVerlag, 2007. (Cited on page 61.)
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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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Page 64 and 65: 3.7 effective model for the transpo
Page 66 and 67: 3.8 conclusions 47As for the low te
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Page 74 and 75: 4.3 electronic and optical properti
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Page 78 and 79: 4.4 conclusions 59ties. The absorpt
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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 112 and 113: ibliography 93cells,” Energy Envi
Page 116 and 117: ibliography 97298.15 k,” Journal
Page 118 and 119: ibliography 99charges. am1-bcc mode
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