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  • 51. Zara, Zeenat
    et al.
    Iqbal, Javed
    Iftikhar, Sana
    Khan, Salah Ud-Din
    Haider, Sajjad
    Eliasson, Bertil
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Ayub, Khurshid
    Designing dibenzosilole and methyl carbazole based donor materials with favourable photovoltaic parameters for bulk heterojunction organic solar cells2018In: Computational and Theoretical Chemistry, ISSN 2210-271X, E-ISSN 2210-2728, Vol. 1142, p. 45-56Article in journal (Refereed)
    Abstract [en]

    Five new Acceptor-Donor-Acceptor (A-D-A) type small donor molecules (M1-M5) namely; Dimethyl cyanoacetate terthiophene di(methylthiophene) dibenzosilole (DMCAO3TBS) (M1), Dimelononitrile terthiophene di(methylthiophene) dibenzosilole (DMCNTBS) (M2), Dimethyl rhodanine terthiophene di(methylthiophene) dibenzosilole (DMRTBS) (M3), Dimelanonitrile terthiophene di(methylthiophene) methyl carbazole (DMCNTCz) (M4) and Dimethyl rhodanine terthiophene di(methylthiophene) methyl carbazole (DMRTCz) (M5) were designed and theoretically explored their electronic, photophysical and geometrical properties via DFT best functional MPW1PW91/6-311G (d,p) with respect to reference molecules Dioctyl cyanoacetate terthiophene di(octylthiophene) dioctylfluorene (DCAO3TF) (Ra) and Dioctyl cyanoacetate terthiophene di(octylthiophene) octylcarbazole (DCAO3TCz) (Rb). Among the designed donor molecules (M1-M5), M2 and M4 represented lowest band gap value (2.480 eV and 2.47 eV) with distinctive broad absorption peak at 598 nm and 601 nm in chloroform. Theoretically estimated reorganization energies of these molecules recommended excellent property of charge mobility. The designed donor molecules (M1-M5), demonstrated lower λe value with reference to their λh, showing that these molecules could be ideal candidates for the transfer of electron while M2 and M4 were found to be best molecules having lowest λe (0.006 eV and 0.005 eV respectively). Additionally the Voc of M2 and M4 are 2.01 eV and 1.85 eV respectively with respect to PCBM.

  • 52.
    Zieba, Roman
    et al.
    Laboratoire des Multimatériaux et Interfaces CNRS 5615 University Claude Bernard Lyon 1 University of Lyon, Villeurbanne, France.
    Desroches, Cédric
    Laboratoire des Multimatériaux et Interfaces CNRS 5615 University Claude Bernard Lyon 1 University of Lyon, Villeurbanne, France.
    Chaput, Frédéric
    Laboratoire des Multimatériaux et Interfaces CNRS 5615 University Claude Bernard Lyon 1 University of Lyon, Villeurbanne, France.
    Carlsson, Marcus
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Eliasson, Bertil
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Lopes, Cesar
    Dep. of Optronic Systems Swedish Defence Research Agency (FOI) Linköping, Sweden.
    Lindgren, Mikael
    Department of Physics Norwegian University of Science and Technology Trondheim, Norway.
    Parola, Stephane
    Laboratoire des Multimatériaux et Interfaces CNRS 5615 University Claude Bernard Lyon 1 University of Lyon, Villeurbanne, France.
    Preparation of functional hybrid glass material from Platinum (II) Complexes for broadband nonlinear absorption of light2009In: Advanced Funcitional Materials, Vol. 19, no 2, p. 235-241Article in journal (Refereed)
    Abstract [en]

    The synthesis of trans-di(arylalkynyl)diphosphine platinum(II) complexes bearing trialkoxysilane groups is described, as well as the preparation of siloxane-based hybrid materials from organometallic chromophores through a modified sol-gel process. Glass materials prepared from trans-[P(n-Bu)3]2Pt[(CC-p-C6H4-CC-p-C6H4-CH2O(CO)NH(CH2)3Si(OC2H5)3]2 generally show spectral transmittance, absorption and luminescence similar to that of solutions reported in the literature. Measurements of optical power limiting for the hybrid glass are carried out, and show broadband nonlinear absorption throughout the whole visible wavelength range with clamping values in the range 0.2-7 µJ at 120 mM chromophore concentration. The sol-gel process using urethane-propyltriethoxysilane-functionalized chromophores as precursors appears to be a valid method for formation of robust silicate materials with grafted diarylethynyl Pt(II) complexes for OPL devices.

  • 53.
    Öberg, Kjell
    et al.
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Berglund, Anders
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Edlund, Ulf
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Eliasson, Bertil
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Prediction of nonlinear optical responses of organic compounds2001In: Journal of Chemical Information and Modeling, Vol. 41, no 3, p. 811-4Article in journal (Refereed)
    Abstract [en]

    The nonlinear optical quantities, second and third harmonics ( and ), were predicted using a quantitative structure-property relationship (QSPR) approach. Molecular orbital ab initio calculations were applied to generate easily accessible variables to be used in the partial least-squares analysis. Simplified equations are presented that could be used to predict the experimental and responses, prior to further investigations of potentially interesting molecules for use in optical materials.

  • 54.
    Öberg, Kjell
    et al.
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Edlund, Ulf
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Eliasson, Bertil
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Shchukarev, Andrey
    Umeå University, Faculty of Science and Technology, Department of Chemistry.
    Seshadri, Kannan
    Allara, David
    Spectroscopic Characterization of the Bonding, Orientation, and Coverage of Copper Tetraazaphthalocyanine Monolayer Films on SiO2 Surfaces2000In: The Journal of Physical Chemistry B, Vol. 104, no 45, p. 10627-34Article in journal (Refereed)
    Abstract [en]

    Self-assembled monolayer films of a metallotetraazaphthalocyanine were prepared using two different reaction conditions. The films were characterized by ellipsometry, AFM, electronic absorption spectroscopy, semiempirical MO calculations, core-level XPS, and projection of a calculated structure of the chromophore onto a surface to obtain its silhouette area for comparison with surface concentration from absorption spectroscopy. A denser packing of the chromophores is found in the SAM film prepared with bromonaphthalene at 250 C as compared with the film from the more polar solvent DMF at 120 C. Data is consistent with an almost vertical orientation of the chromophores in the former film. A different number of bonds connecting the chromophore with the coupling molecule is suggested as an explanation to differences in the absorption bands for the two films.

  • 55.
    Öberg, Kjell
    et al.
    Umeå University, Faculty of Science and Technology, Chemistry.
    Eliasson, Bertil
    Umeå University, Faculty of Science and Technology, Chemistry.
    A method for screening of coverage and film thickness of monolayers by projection of molecular electron density surface onto a substrate plane2001In: Materials Letters, Vol. 49, no 3-4, p. 147-153Article in journal (Refereed)
    Abstract [en]

    Self-assembled monolayer films of a copper tetraazaphthalocyanine have been prepared on quartz and silicon at 120°C in DMF solution and at 250°C in bromonaphthalene solution. A procedure is presented for obtaining film thickness for a sufficiently dense monolayer by fitting the 2D image of the 3D electron density surface of the chromophore in the film to a surface-coverage measure derived from absorption spectroscopy. The film thickness obtained by the electron density projection method is compared to that from ellipsometry. The projection method is expected to be useful for film-screening purposes and can also yield an average angle between the surface and chromophore normals.

  • 56.
    Öberg, Kjell
    et al.
    Umeå University, Faculty of Science and Technology, Chemistry.
    Persson, Per
    Umeå University, Faculty of Science and Technology, Chemistry.
    Shchukarev, Andrey
    Umeå University, Faculty of Science and Technology, Chemistry.
    Eliasson, Bertil
    Umeå University, Faculty of Science and Technology, Chemistry.
    Comparison of monolayer films of stearic acid and methyl stearate on an Al2O3 surface2001In: Thin Solid Films, Vol. 397, no 1-2, p. 102-8Article in journal (Refereed)
    Abstract [en]

    Both stearic acid and methyl stearate chemisorbs onto an oxide surface of aluminum with an asymmetric coordination of the carboxylate group as concluded from infrared (IR) spectroscopy data. Similarities in the IR spectra of the films from the two compounds suggest that the ester is bonded in the same way as the acid, and that the ester therefore undergoes hydrolysis during the surface reaction. X-Ray photoelectron spectroscopy (XPS) and IR data are interpreted in terms of self-assembled monolayer formation and a more dense film from the carboxylic acid in comparison with that from the ester.

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