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Equivalent core-hole time-dependent density function theory calculations of carbon 1s shake-up states of phthalocyanine
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2004 (English)In: Phys. Rev. B, Vol. 70, no 19, 195214- p.Article in journal (Refereed) Published
Place, publisher, year, edition, pages
2004. Vol. 70, no 19, 195214- p.
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:uu:diva-92649OAI: oai:DiVA.org:uu-92649DiVA: diva2:165809
Available from: 2005-02-25 Created: 2005-02-25 Last updated: 2012-04-02Bibliographically approved
In thesis
1. Electronic and Structural Properties of Thin Films of Phthalocyanines and Titanium Dioxide
Open this publication in new window or tab >>Electronic and Structural Properties of Thin Films of Phthalocyanines and Titanium Dioxide
2005 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis is based on experimental studies in chemical physics. Titanium dioxide (TiO2) and phthalocyanine’s (Pc’s), interesting in many future perspectives, have been deposited as thin films and studied as follows. Information has been obtained on e.g. molecular orientation, crystal structure, depth profile of the chemical composition, electrochemical properties and electronic structure. This has been achieved by means of a combination of techniques: X-ray photoelectron spectroscopy (XPS), near edge x-ray absorption fine structure (NEXAFS), density functional theory calculations (DFT), UV-visible absorption spectroscopy (UVVIS) and cyclic voltammetry (CV).

Metal-free phthalcyanine (H2Pc) has been shown to form films with different crystal structure and molecular orientation depending on deposition method, evaporation/sublimation or powder deposition, on commercial conducting glass (fluorine doped tin oxide, FTO), which is used e.g. in solar cells and organic light emitting devices (OLEDs). The unoccupied molecular orbitals are divided in x, y and z space coordinates of the molecule and also divided in inequivalent nitrogen components.

The electronic structure is also studied for a sublimated titanyl phthalocyanine (TiOPc) film and related to the metal-free phthalocyanine. The ligand field around the titanium atom in TiOPc is compared with that of TiO2 to delineate the unoccupied levels recorded by means of x-ray absorption spectroscopy.

Nanostructured TiO2 films were manufactured by screen printing/doctor blading on FTO. Such films were additionally covered with lutetium diphthalocyanine (LuPc2) by means of surface assembly from solution. LuPc2-, LuPc2+ and LuPc2H were identified and the stability of the electrochromic reactions in this system was monitored.

Chemical vapor deposition (CVD) has been used to grow nanometer sized anatase TiO2 crystals on pre-oxidized Si (111) without formation of interfacial carbon and with an interface layer of the size of 15- 25Å. The interface layer was found to be amorphous TiSixOy with graded stoichiometry.

Place, publisher, year, edition, pages
Uppsala: Acta Universitatis Upsaliensis, 2005. 51 p.
Series
Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology, ISSN 1651-6214 ; 16
Keyword
Physics, photoelectron spectroscopy, x-ray absorption spectroscopy, phthalocyanine, titanium dioxide, electronic structure, electrochromic reactions, thin films, chemical vapor deposition, evaporation, Fysik
National Category
Physical Sciences
Identifiers
urn:nbn:se:uu:diva-4802 (URN)91-554-6155-7 (ISBN)
Public defence
2005-03-18, Häggsalen, Ångströmlaboratoriet, Lägerhyddsvägen 1, Uppsala, 10:15
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Available from: 2005-02-25 Created: 2005-02-25 Last updated: 2013-05-21Bibliographically approved

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Brena, Barbara

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