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4.4 conclusions 59ties. The absorption spectrum of the ZnPc in the gas phaseis characterized by the Q band and Soret band, common toalmost all phthalocyanine and porphyrin molecules, fallingin the red part of the visible region (1.9 eV) and in the nearUV region (3.6 eV), respectively [102].These absorption peaks are well reproduced by TDDFPTcalculations (Figure 4.8 A) and are subjected to a relevantred shift (1.7 eV for the Q band and 3.1 eV for the Soretband) when the ZnPc molecules are on the ZnO surface[4] (Figure 4.8 B). As for the P3HT, long chains in generalare characterized by a strong absorption of visiblelight around 1.9-2.0 eV [103]. The P3HT oligomer here describedpresents a peak at 2.3 eV (Figure 4.8 E), which isred shifted at 2.1 eV when the P3HT interacts directly withthe ZnO (Figure 4.8 D), but is found almost untouched inthe ternary system (Figure 4.8 C). Therefore, the resultingoptical spectrum of the ternary system (Figure 4.8 C) ischaracterized by three strong absorption peaks spanningall the visible light range suggesting an optimal utilizationof the solar light.4.4 conclusionsIn conclusion, in this chapter we have described the propertiesof a hybrid ternary system in which the hybrid P3HT/ZnOinterface is functionalized by a optically active self-assembledorganic interlayer formed by macrocyclic ZnPc molecules.We have seen that the ZnPc molecules on ZnO, results in astable and ordered self-assembled monolayer. This molecularlayer act as an active electronic spacer between polymerand the metal oxide, potentially hindering the electronholerecombination process. Finally, the strong optical absorptionof the ZnPc and P3HT, indicates a optimal sensitizationof the ZnO substrate across all the visible lightrange.This system is an example of a novel architecture thatcan be designed by a multiscale predictive modeling whoseperformances are currently under experimental investigation.
60 ternary zno/znpc/p3ht systemFigure 4.8.:TDDFPT absorption spectra of: (A) an isolated gasphaseZnPc molecule; (B) a ZnPc/ZnO interface; (C) aP3HT/ZnPc/ZnO double interface; (D) a P3HT/ZnO interface;(E) an isolated gas-phase P3HT oligomer. (B), (C)and (D) spectra involves the contribution of ZnO surfaceslabs underlying the ZnPc molecules. Such a contributionhas been subtracted out from the spectra and the resultingthin black lines have been smoothed by using spline functions[7] (figure from [6]).
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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
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 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 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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