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ibliography 89Phys. Chem. Chem. Phys., vol. 15, pp. 235–243, 2013.(Cited on page 11.)[49] R. Mosurkal, J.-A. He, K. Yang, L. A. Samuelson, andJ. Kumar, “Organic photosensitizers with catecholgroups for dye-sensitized photovoltaics,” Journal ofPhotochemistry and Photobiology A: Chemistry, vol. 168,no. 3, pp. 191 – 196, 2004. (Cited on page 11.)[50] C. R. Rice, M. D. Ward, M. K. Nazeeruddin, andM. Grätzel, “Catechol as an efficient anchoring groupfor attachment of ruthenium-polypyridine photosensitisersto solar cells based on nanocrystalline tio2films,” New J. Chem., vol. 24, pp. 651–652, 2000. (Citedon page 11.)[51] P. Persson, R. Bergström, and S. Lunell, “Quantumchemical study of photoinjection processes in dyesensitizedtio2 nanoparticles,” The Journal of PhysicalChemistry B, vol. 104, no. 44, pp. 10348–10351, 2000.(Cited on page 11.)[52] W. R. Duncan and O. V. Prezhdo, “Electronic structureand spectra of catechol and alizarin in the gasphase and attached to titanium,” The Journal of PhysicalChemistry B, vol. 109, no. 1, pp. 365–373, 2005.(Cited on page 11.)[53] J. A. Chang, J. H. Rhee, S. H. Im, Y. H. Lee, H.-j.Kim, S. I. Seok, M. K. Nazeeruddin, and M. Grätzel,“High-performance nanostructured inorganic - organicheterojunction solar cells,” Nano Lett., vol. 10,no. 7, pp. 2609–2612, 2010. (Cited on pages 11and 62.)[54] A. W. Hains, Z. Liang, M. A. Woodhouse, and B. A.Gregg, “Molecular semiconductors in organic photovoltaiccells,” Chemical Reviews, vol. 110, no. 11,pp. 6689–6735, 2010. (Cited on pages 11 and 12.)[55] S.-J. Moon, E. Baranoff, S. M. Zakeeruddin, C.-Y. Yeh,E. W.-G. Diau, M. Grätzel, and K. Sivula, “Enhancedlight harvesting in mesoporous tio2/p3ht hybrid solarcells using a porphyrin dye,” Chem. Commun.,vol. 47, p. 8244, Jan 2011. (Cited on page 11.)
90 bibliography[56] C. Melis, L. Colombo, and A. Mattoni, “Adhesionand diffusion of zinc-phthalocyanines on the zno(10¯10) surface,” The Journal of Physical Chemistry C,vol. 115, no. 37, pp. 18208–18212, 2011. (Cited onpages 12, 50, and 51.)[57] C. Kwong, A. Djuri˘sić, P. Chui, K. Cheng,and W. Chan, “Influence of solvent on filmmorphology and device performance of poly(3-hexylthiophene):tio 2 nanocomposite solar cells,”Chemical Physics Letters, vol. 384, no. 4–6, pp. 372–375,2004. (Cited on pages 12 and 61.)[58] M. I. Saba, V. Calzia, C. Melis, L. Colombo, andA. Mattoni, “Atomistic investigation of the solid–liquid interface between the crystalline zinc oxidesurface and the liquid tetrahydrofuran solvent,” TheJournal of Physical Chemistry C, vol. 116, no. 23,pp. 12644–12648, 2012. (Cited on pages 12 and 70.)[59] D. Frenkel and B. Smith, Understanding MolecularSimulation. Academic Press, 2001. (Cited on pages 12and 73.)[60] M. P. Allen and D. J. Tildesley, Computer Simulationof Liquids. Clarendon Press, Oxford, 1988. (Cited onpages 12, 73, and 80.)[61] A. R. Leach, Molecular Modelling: Principles and Applications.Prentice Hall, 2001. (Cited on pages 12and 73.)[62] J. W. Ponder and D. A. Case, “Force fields for proteinsimulations,” vol. 66, pp. 27–85, 2003. (Cited onpages 13, 77, 78, and 80.)[63] D. Raymand, A. C. van Duin, M. Baudin, and K. Hermansson,“A reactive force field (reaxff) for zinc oxide,”Surface Science, vol. 602, no. 5, pp. 1020 – 1031,2008. (Cited on pages 13 and 14.)[64] R. A. Buckingham, “The classical equation of stateof gaseous helium, neon and argon,” Proceedings ofthe Royal Society of London. Series A, Mathematical andPhysical Sciences, vol. 168, no. 933, pp. pp. 264–283,1938. (Cited on pages 13 and 79.)
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
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
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 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
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