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List of FiguresxvFigure 4.6Figure 4.7Electronic eigenvalues calculated at theΓ point in the case of: (A) ZnPc moleculenon bonded to the ZnO surface; (B)ZnPc/ZnO interface (ground state); (C)ZnPc/ZnO interface (ROKS excited state);(D) P3HT/ZnPc/ZnO double interface(ground state); (E) P3HT/ZnPc/ZnOdouble interface (ROKS excited state);(F) P3HT/ZnO interface (ROKS excitedstate); P3HT/ZnO interface (groundstate); P3HT oligomer non bonded tothe ZnO surface. The electronic eigenvalueshave been aligned by using the1s level of a He atom inserted as areference in all the supercells. CBMand VBM labels indicate the ZnO conductionband minimum and valenceband maximum, respectively (figurefrom [6]). 56Photogenerated electron and hole displacementsin the cases of binary P3HT/ZnOand ternary P3HT/ZnPc/ZnO interfaces.A (B): z-projections of the e andh charge densities in the case of a P3HT/ZnO(P3HT/ZnPc/ZnO double) interface;C and D (E and F): Electronic densityplots of singly occupied ROKS orbitals,see the text, containing a photogeneratedhole and electron, respectively,in the case of a P3HT/ZnO (P3HT/ZnPc/ZnOdouble) interface. Charge densities relatedto holes (electrons) are sampledat 0.0005 (0.0001) e/a.u. 3 (figure from[6]). 58
xviList of FiguresFigure 4.8Figure 5.1Figure 5.2Figure 5.3Figure 5.4Figure 5.5Figure 5.6TDDFPT absorption spectra of: (A) anisolated gas-phase ZnPc molecule; (B)a ZnPc/ZnO interface; (C) a P3HT/ZnPc/ZnOdouble interface; (D) a P3HT/ZnO interface;(E) an isolated gas-phase P3HToligomer. (B), (C) and (D) spectra involvesthe contribution of ZnO surfaceslabs underlying the ZnPc molecules.Such a contribution has been subtractedout from the spectra and the resultingthin black lines have been smoothedby using spline functions [7] (figurefrom [6]). 60Spin-coating process. A drop of solutionis placed on the substrate, whichis then rotated at high speed in orderto spread the fluid. Rotation is continueduntil the desired thickness of thefilm is achieved. 62Molecule of THF in the planar configuration.62Left: Final configuration of a singleTHF molecule on a ZnO (10¯10) surface,obtained by using DFT techniquesand MPMD (inset). Right: Another perspectiveof the final configuration ofthe system, obtained by DFT calculations.Charge density isosurfaces onthe (100) plane have been superimposedto the atomic configuration. 63Interaction between a THF moleculeand the ZnO surface. 64Some stable configurations of a THFmolecule on the ZnO surface. 64Density profile of ZnO-THF systemwith respect to the axys perpendicularto the surface. (For clearness inthe picture we do not represent thehydrogens of THF.) 66
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 14 and 15: List of FiguresxiiiFigure 2.15 Init
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
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3.8 conclusions 47As for the low te
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T E R N A RY Z N O / Z N P C / P 3
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4.1 self assembling of znpcs on zno
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4.2 polymer interaction with znpcs
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4.3 electronic and optical properti
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4.3 electronic and optical properti
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4.4 conclusions 59ties. The absorpt
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I N T E R A C T I O N B E T W E E N
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5.2 solvent thf interaction with zn
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5.3 conclusions 69γ L/L ∼ 0.112
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C O N C L U S I O N SIn this thesis
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M O L E C U L A R D Y N A M I C SAa
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A.1 molecular dynamics 75a.1.2The t
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A.2 the force field 77Finally, τ t
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A.2 the force field 79Waals interac
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A.3 methods 81tional Theory (DFT) l
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B I B L I O G R A P H Y[1] http://w
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ibliography 85[17] J. D. Servaites,
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ibliography 87Zakeeruddin, and M. G
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ibliography 89Phys. Chem. Chem. Phy
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ibliography 91[65] D. J. Binks and
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ibliography 93cells,” Energy Envi
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ibliography 95[97] C. Ingrosso, A.
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ibliography 97298.15 k,” Journal
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ibliography 99charges. am1-bcc mode
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colophonThis document was typeset u
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