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  • 1. Migas, D. B.
    et al.
    Shaposhnikov, V. L.
    Borisenko, V. E.
    Skorodumova, Natalia V.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Multiscale Materials Modelling.
    The Surface Energy and Band Structure of gamma-WO3 Thin Films2017In: Science of Advanced Materials, ISSN 1947-2935, E-ISSN 1947-2943, Vol. 9, no 3-4, p. 469-474Article in journal (Refereed)
    Abstract [en]

    By means of ab initio calculations we demonstrate sizable anisotropy in surface energy of the gamma-WO3 (001), (010) and (100) surfaces. The (001) surface has the smallest surface energy followed by the (010) and (100) surfaces. Their surface band structures are characterized by dispersion of bands near the gap region and by band-gap values similar to the ones of the bulk. The role of surface atoms in stabilizing the band gap is revealed. Variations in the position of the Fermi level are traced with respect to the different surface reconstructions.

  • 2.
    Wang, Baochang
    et al.
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Århammar, Cecilia
    Jiang, Xue
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    Arauji, Carlos Moyses
    Ahuja, Rajeev
    KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
    A Comparison Between Hybrid Functional, GW Approach and the Bethe Salpether Equation: Optical Properties of High Pressure Phases of TiO22014In: Science of Advanced Materials, ISSN 1947-2935, E-ISSN 1947-2943, Vol. 6, no 6, p. 1170-1178Article in journal (Refereed)
    Abstract [en]

    Titanium dioxide has good corrosion resistance in aqueous solutions and is a good candidate for photoelectrodes. The limitation of the anatase phase of TiO2 is its large band gap. High pressure phases of TiO2 like fluorite, pyrite and cotunnite may possess a more suitable band gap than the well known atmospheric phases. In this paper, the electronic properties of high pressure phases of TuO(2), fluorite, pyrite and cotunnite, have been investigated by hybrid functional and GW methods. Our calculations suggest that the band gap of fluorite and pyrite phases have optimal band gaps to absorb visible light for photocatalysis to decompose water. The imaginary part of the dielectric function has also been calculated for fluorite, pyrite, cotunnite and anatase phases using the Bethe-Salpether (BSE) method. The dielectric function calculated by BSE for the anatase phase agrees well with experiment and with previous studies, using the same level of theory. Therefore we expect that we are also able to predict the optical properties of the high pressure phases of TiO2 by the BSE method. The spatial properties and the localization character of excitons in these high pressure phases were investigated and discussed in terms of photoconversion efficiency.

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